Daily Papers

Emerging professions in fields like Artificial Intelligence (AI) and sustainability (green jobs) are experiencing labour shortages as industry demand outpaces labour supply. In this context, our study aims to understand whether employers have begun focusing more on individual skills rather than formal qualifications in their recruitment processes. We analysed a large time-series dataset of approximately eleven million online job vacancies in the UK from 2018 to mid-2024, drawing on diverse literature on technological change and labour market signalling. Our findings provide evidence that employers have initiated "skill-based hiring" for AI roles, adopting more flexible hiring practices to expand the available talent pool. From 2018-2023, demand for AI roles grew by 21% as a proportion of all postings (and accelerated into 2024). Simultaneously, mentions of university education requirements for AI roles declined by 15%. Our regression analysis shows that university degrees have a significantly lower wage premium for both AI and green roles. In contrast, AI skills command a wage premium of 23%, exceeding the value of degrees up until the PhD-level (33%). In occupations with high demand for AI skills, the premium for skills is high, and the reward for degrees is relatively low. We recommend leveraging alternative skill-building formats such as apprenticeships, on-the-job training, MOOCs, vocational education and training, micro-certificates, and online bootcamps to fully utilise human capital and address talent shortages.

51 pages, 9 figures, 6 tables

Anomaly and missing data constitute a thorny problem in industrial applications. In recent years, deep learning enabled anomaly detection has emerged as a critical direction, however the improved detection accuracy is achieved with the utilization of large neural networks, increasing their storage and computational cost. Moreover, the data collected in edge devices contain user privacy, introducing challenges that can be successfully addressed by the privacy-preserving distributed paradigm, known as federated learning (FL). This framework allows edge devices to train and exchange models increasing also the communication cost. Thus, to deal with the increased communication, processing and storage challenges of the FL based deep anomaly detection NN pruning is expected to have significant benefits towards reducing the processing, storage and communication complexity. With this focus, a novel compression-based optimization problem is proposed at the server-side of a FL paradigm that fusses the received local models broadcast and performs pruning generating a more compressed model. Experiments in the context of anomaly detection and missing value imputation demonstrate that the proposed FL scenario along with the proposed compressed-based method are able to achieve high compression rates (more than $99.7\%$) with negligible performance losses (less than $1.18\%$ ) as compared to the centralized solutions.

This study presents a statistical time-domain approach for identifying transitions between climate states, referred to as breakpoints, using well-established econometric tools. We analyze a 67.1 million year record of the oxygen isotope ratio delta-O-18 derived from benthic foraminifera. The dataset is presented in Westerhold et al. (2020), where the authors use recurrence analysis to identify six climate states. Fixing the number of breakpoints to five, our procedure results in breakpoint estimates that closely align with those identified by Westerhold et al. (2020). By treating the number of breakpoints as a parameter to be estimated, we provide the statistical justification for more than five breakpoints in the time series. Further, our approach offers the advantage of constructing confidence intervals for the breakpoints, and it allows for testing the number of breakpoints present in the time series.

Authors in alphabetical order

The aim of change-point detection is to identify behavioral shifts within time series data. This article focuses on scenarios where the data is derived from an inhomogeneous Poisson process or a marked Poisson process. We present a methodology for detecting multiple offline change-points using a minimum contrast estimator. Specifically, we address how to manage the continuous nature of the process given the available discrete observations. Additionally, we select the appropriate number of changes via a cross-validation procedure which is particularly effective given the characteristics of the Poisson process. Lastly, we show how to use this methodology to self-exciting processes with changes in the intensity. Through experiments, with both simulated and real datasets, we showcase the advantages of the proposed method, which has been implemented in the R package \texttt{CptPointProcess}.

Dynamic functional connectivity (DFC) analysis has been widely applied to functional magnetic resonance imaging (fMRI) data to reveal time-varying dynamic changes of brain states. The sliding window method is by far the most popular DFC analysis method due to its simplicity. However, the sliding window method comes with some assumptions, namely the typically approach uses a single window which captures dynamics only within a specific frequency range. In this study, we propose a generalized approach to dynamics via a multi-dimensional random convolution (RandCon) DFC method that is able to effectively capture time-varying DFC at arbitrary time scales by extracting different local features from fMRI time series using a number of multi-dimensional random convolution kernels without the need for learning kernel weights. Compared to a standard sliding window method, multiplication of temporal derivatives (MTD) and phase synchrony methods, RandCon with the smallest kernel size (3 time points) showed notable improvements in performance on simulated data, particularly in terms of DFC temporal and spatial estimation in very short window/kernel size under different noise levels. Results from real fMRI data indicated that RandCon was more sensitive to gender differences than competing methods. Furthermore, we show that the sliding window method can be considered a special case of the proposed multi-dimensional convolution framework. The proposed method is simple and efficient significantly broadens the scope of dynamic functional connectivity research and offer theoretical and practical potential.

We present Timer-XL, a generative Transformer for unified time series forecasting. To uniformly predict 1D and 2D time series, we generalize next token prediction, predominantly adopted for causal generation of 1D sequences, to multivariate next token prediction. The proposed paradigm uniformly formulates various forecasting scenarios as a long-context generation problem. We opt for the generative Transformer, which can capture global-range and causal dependencies while providing contextual flexibility, to implement unified forecasting on univariate series characterized by non-stationarity, multivariate time series with complicated dynamics and correlations, and covariate-informed contexts that include both endogenous and exogenous variables. Technically, we propose a universal TimeAttention to facilitate generative Transformers on time series, which can effectively capture fine-grained intra- and inter-series dependencies of flattened time series tokens (patches) and is further strengthened by position embeddings in both temporal and variable dimensions. Timer-XL achieves state-of-the-art performance across challenging forecasting benchmarks through a unified approach. As a large time series model, it demonstrates notable model transferability by large-scale pre-training, as well as contextual flexibility in token lengths, positioning it as a one-for-all forecaster.

In this paper, we introduce a novel periodogram-like function called expectile periodograms, for detecting and estimating hidden periodicities in time series. The expectile periodograms are constructed from trigonometric expectile regression, in which a specially designed objective function is used to substitute the squared $l_2$ norm that leads to the ordinary periodograms. Analogous to quantile periodograms, the expectile periodograms provide a broader view of the time series than the ordinary periodograms by examining different expectile levels, while achieving higher computational efficiency. Simulations demonstrate the efficiency and robustness of the expectile periodograms in the presence of hidden periodicities. Finally, we leverage the inherent two-dimensional characteristics of the expectile periodograms and train a deep-learning (DL) model to classify the earthquake waveform data. Remarkably, our approach achieves higher classification testing accuracy when juxtaposed with alternative periodogram-based methodologies.

Classic stochastic volatility models assume volatility is unobservable. We use the VIX for consider it observable, and use the Volatility Index: S\&P 500 VIX. This index was designed to measure volatility of S&P 500. We apply it to a different segment: Corporate bond markets. We fit time series models for spreads between corporate and 10-year Treasury bonds. Next, we divide residuals by VIX. Our main idea is such division makes residuals closer to the ideal case of a Gaussian white noise. This is remarkable, since these residuals and VIX come from separate market segments. We also discuss total returns of Bank of America corporate bonds. We conclude with the analysis of long-term behavior of these models.

12 pages, 2 figures, 8 graphs. Keywords: stochastic volatility, ergodic Markov process, stationary distribution, autoregression, kurtosis

Time series forecasting has attracted significant attention in recent decades. Previous studies have demonstrated that the Channel-Independent (CI) strategy improves forecasting performance by treating different channels individually, while it leads to poor generalization on unseen instances and ignores potentially necessary interactions between channels. Conversely, the Channel-Dependent (CD) strategy mixes all channels with even irrelevant and indiscriminate information, which, however, results in oversmoothing issues and limits forecasting accuracy. There is a lack of channel strategy that effectively balances individual channel treatment for improved forecasting performance without overlooking essential interactions between channels. Motivated by our observation of a correlation between the time series model's performance boost against channel mixing and the intrinsic similarity on a pair of channels, we developed a novel and adaptable Channel Clustering Module (CCM). CCM dynamically groups channels characterized by intrinsic similarities and leverages cluster information instead of individual channel identities, combining the best of CD and CI worlds. Extensive experiments on real-world datasets demonstrate that CCM can (1) boost the performance of CI and CD models by an average margin of 2.4% and 7.2% on long-term and short-term forecasting, respectively; (2) enable zero-shot forecasting with mainstream time series forecasting models; (3) uncover intrinsic time series patterns among channels and improve interpretability of complex time series models.

Federated Learning (FL) offers a promising solution to the privacy concerns associated with centralized Machine Learning (ML) by enabling decentralized, collaborative learning. However, FL is vulnerable to various security threats, including poisoning attacks, where adversarial clients manipulate the training data or model updates to degrade overall model performance. Recognizing this threat, researchers have focused on developing defense mechanisms to counteract poisoning attacks in FL systems. However, existing robust FL methods predominantly focus on computer vision tasks, leaving a gap in addressing the unique challenges of FL with time series data. In this paper, we present FLORAL, a defense mechanism designed to mitigate poisoning attacks in federated learning for time-series tasks, even in scenarios with heterogeneous client data and a large number of adversarial participants. Unlike traditional model-centric defenses, FLORAL leverages logical reasoning to evaluate client trustworthiness by aligning their predictions with global time-series patterns, rather than relying solely on the similarity of client updates. Our approach extracts logical reasoning properties from clients, then hierarchically infers global properties, and uses these to verify client updates. Through formal logic verification, we assess the robustness of each client contribution, identifying deviations indicative of adversarial behavior. Experimental results on two datasets demonstrate the superior performance of our approach compared to existing baseline methods, highlighting its potential to enhance the robustness of FL to time series applications. Notably, FLORAL reduced the prediction error by 93.27% in the best-case scenario compared to the second-best baseline. Our code is available at https://anonymous.4open.science/r/FLORAL-Robust-FTS.

12 pages, 4 figures, 6 tables

Traffic flow forecasting is a crucial task in intelligent transport systems. Deep learning offers an effective solution, capturing complex patterns in time-series traffic flow data to enable the accurate prediction. However, deep learning models are prone to overfitting the intricate details of flow data, leading to poor generalisation. Recent studies suggest that decomposition-based deep ensemble learning methods may address this issue by breaking down a time series into multiple simpler signals, upon which deep learning models are built and ensembled to generate the final prediction. However, few studies have compared the performance of decomposition-based ensemble methods with non-decomposition-based ones which directly utilise raw time-series data. This work compares several decomposition-based and non-decomposition-based deep ensemble learning methods. Experimental results on three traffic datasets demonstrate the superiority of decomposition-based ensemble methods, while also revealing their sensitivity to aggregation strategies and forecasting horizons.

This work has been accepted by the 2024 Australasian Joint Conference on Artificial Intelligence (AJCAI 2024)

This paper establishes statistical properties of deep neural network (DNN) estimators under dependent data. Two general results for nonparametric sieve estimators directly applicable to DNN estimators are given. The first establishes rates for convergence in probability under nonstationary data. The second provides non-asymptotic probability bounds on $\mathcal{L}^{2}$-errors under stationary $\beta$-mixing data. I apply these results to DNN estimators in both regression and classification contexts imposing only a standard H\"older smoothness assumption. The DNN architectures considered are common in applications, featuring fully connected feedforward networks with any continuous piecewise linear activation function, unbounded weights, and a width and depth that grows with sample size. The framework provided also offers potential for research into other DNN architectures and time-series applications.

85 pages, 2 figures, removed partially linear model section and uploaded as a separate paper (arXiv:2410.22574v1)

The healthcare sector has experienced a rapid accumulation of digital data recently, especially in the form of electronic health records (EHRs). EHRs constitute a precious resource that IS researchers could utilize for clinical applications (e.g., morbidity prediction). Deep learning seems like the obvious choice to exploit this surfeit of data. However, numerous studies have shown that deep learning does not enjoy the same kind of success on EHR data as it has in other domains; simple models like logistic regression are frequently as good as sophisticated deep learning ones. Inspired by this observation, we develop a novel model called rational logistic regression (RLR) that has standard logistic regression (LR) as its special case (and thus inherits LR's inductive bias that aligns with EHR data). RLR has rational series as its theoretical underpinnings, works on longitudinal time-series data, and learns interpretable patterns. Empirical comparisons on real-world clinical tasks demonstrate RLR's efficacy.

ICIS 2021 Proceedings ( see https://aisel.aisnet.org/icis2021/is_health/is_health/18 )

The joint prediction of continuous fields and statistical estimation of the underlying discrete parameters is a common problem for many physical systems, governed by PDEs. Hitherto, it has been separately addressed by employing operator learning surrogates for field prediction while using simulation-based inference (and its variants) for statistical parameter determination. Here, we argue that solving both problems within the same framework can lead to consistent gains in accuracy and robustness. To this end, We propose a novel and flexible formulation of the operator learning problem that allows jointly predicting continuous quantities and inferring distributions of discrete parameters, and thus amortizing the cost of both the inverse and the surrogate models to a joint pre-training step. We present the capabilities of the proposed methodology for predicting continuous and discrete biomarkers in full-body haemodynamics simulations under different levels of missing information. We also consider a test case for atmospheric large-eddy simulation of a two-dimensional dry cold bubble, where we infer both continuous time-series and information about the systems conditions. We present comparisons against different baselines to showcase significantly increased accuracy in both the inverse and the surrogate tasks.

The TrendLSW R package has been developed to provide users with a suite of wavelet-based techniques to analyse the statistical properties of nonstationary time series. The key components of the package are (a) two approaches for the estimation of the evolutionary wavelet spectrum in the presence of trend; and (b) wavelet-based trend estimation in the presence of locally stationary wavelet errors via both linear and nonlinear wavelet thresholding; and (c) the calculation of associated pointwise confidence intervals. Lastly, the package directly implements boundary handling methods that enable the methods to be performed on data of arbitrary length, not just dyadic length as is common for wavelet-based methods, ensuring no pre-processing of data is necessary. The key functionality of the package is demonstrated through two data examples, arising from biology and activity monitoring.

Energy is a critical driver of modern economic systems. Accurate energy price forecasting plays an important role in supporting decision-making at various levels, from operational purchasing decisions at individual business organizations to policy-making. A significant body of literature has looked into energy price forecasting, investigating a wide range of methods to improve accuracy and inform these critical decisions. Given the evolving landscape of forecasting techniques, the literature lacks a thorough empirical comparison that systematically contrasts these methods. This paper provides an in-depth review of the evolution of forecasting modeling frameworks, from well-established econometric models to machine learning methods, early sequence learners such LSTMs, and more recent advancements in deep learning with transformer networks, which represent the cutting edge in forecasting. We offer a detailed review of the related literature and categorize forecasting methodologies into four model families. We also explore emerging concepts like pre-training and transfer learning, which have transformed the analysis of unstructured data and hold significant promise for time series forecasting. We address a gap in the literature by performing a comprehensive empirical analysis on these four family models, using data from the EU energy markets, we conduct a large-scale empirical study, which contrasts the forecasting accuracy of different approaches, focusing especially on alternative propositions for time series transformers.

Kinematic sensors are often used to analyze movement behaviors in sports and daily activities due to their ease of use and lack of spatial restrictions, unlike video-based motion capturing systems. Still, the generation, and especially the labeling of motion data for specific activities can be time-consuming and costly. Additionally, many models struggle with limited data, which limits their performance in recognizing complex movement patterns. To address those issues, generating synthetic data can help expand the diversity and variability. In this work, we propose IMUDiffusion, a probabilistic diffusion model specifically designed for multivariate time series generation. Our approach enables the generation of high-quality time series sequences which accurately capture the dynamics of human activities. Moreover, by joining our dataset with synthetic data, we achieve a significant improvement in the performance of our baseline human activity classifier. In some cases, we are able to improve the macro F1-score by almost 30%. IMUDiffusion provides a valuable tool for generating realistic human activity movements and enhance the robustness of models in scenarios with limited training data.

Data-driven inference of the generative dynamics underlying a set of observed time series is of growing interest in machine learning and the natural sciences. In neuroscience, such methods promise to alleviate the need to handcraft models based on biophysical principles and allow to automatize the inference of inter-individual differences in brain dynamics. Recent breakthroughs in training techniques for state space models (SSMs) specifically geared toward dynamical systems (DS) reconstruction (DSR) enable to recover the underlying system including its geometrical (attractor) and long-term statistical invariants from even short time series. These techniques are based on control-theoretic ideas, like modern variants of teacher forcing (TF), to ensure stable loss gradient propagation while training. However, as it currently stands, these techniques are not directly applicable to data modalities where current observations depend on an entire history of previous states due to a signal's filtering properties, as common in neuroscience (and physiology more generally). Prominent examples are the blood oxygenation level dependent (BOLD) signal in functional magnetic resonance imaging (fMRI) or Ca$^{2+}$ imaging data. Such types of signals render the SSM's decoder model non-invertible, a requirement for previous TF-based methods. Here, exploiting the recent success of control techniques for training SSMs, we propose a novel algorithm that solves this problem and scales exceptionally well with model dimensionality and filter length. We demonstrate its efficiency in reconstructing dynamical systems, including their state space geometry and long-term temporal properties, from just short BOLD time series.

38th Conference on Neural Information Processing Systems (NeurIPS 2024)

We build a time-causal variational autoencoder (TC-VAE) for robust generation of financial time series data. Our approach imposes a causality constraint on the encoder and decoder networks, ensuring a causal transport from the real market time series to the fake generated time series. Specifically, we prove that the TC-VAE loss provides an upper bound on the causal Wasserstein distance between market distributions and generated distributions. Consequently, the TC-VAE loss controls the discrepancy between optimal values of various dynamic stochastic optimization problems under real and generated distributions. To further enhance the model's ability to approximate the latent representation of the real market distribution, we integrate a RealNVP prior into the TC-VAE framework. Finally, extensive numerical experiments show that TC-VAE achieves promising results on both synthetic and real market data. This is done by comparing real and generated distributions according to various statistical distances, demonstrating the effectiveness of the generated data for downstream financial optimization tasks, as well as showcasing that the generated data reproduces stylized facts of real financial market data.

In recent years, Edge AI has become more prevalent with applications across various industries, from environmental monitoring to smart city management. Edge AI facilitates the processing of Internet of Things (IoT) data and provides privacy-enabled and latency-sensitive services to application users using Machine Learning (ML) algorithms, e.g., Time Series Classification (TSC). However, existing TSC algorithms require access to full raw data and demand substantial computing resources to train and use them effectively in runtime. This makes them impractical for deployment in resource-constrained Edge environments. To address this, in this paper, we propose an Adaptive Brownian Bridge-based Symbolic Aggregation Vector Space Model (ABBA-VSM). It is a new TSC model designed for classification services on Edge. Here, we first adaptively compress the raw time series into symbolic representations, thus capturing the changing trends of data. Subsequently, we train the classification model directly on these symbols. ABBA-VSM reduces communication data between IoT and Edge devices, as well as computation cycles, in the development of resource-efficient TSC services on Edge. We evaluate our solution with extensive experiments using datasets from the UCR time series classification archive. The results demonstrate that the ABBA-VSM achieves up to 80% compression ratio and 90-100% accuracy for binary classification. Whereas, for non-binary classification, it achieves an average compression ratio of 60% and accuracy ranging from 60-80%.

15 pages with references, 5 figures

The world is facing a multitude of challenges that hinder the development of human civilization and the well-being of humanity on the planet. The Sustainable Development Goals (SDGs) were formulated by the United Nations in 2015 to address these global challenges by 2030. Natural language processing techniques can help uncover discussions on SDGs within research literature. We propose a completely automated pipeline to 1) fetch content from the Scopus database and prepare datasets dedicated to five groups of SDGs; 2) perform topic modeling, a statistical technique used to identify topics in large collections of textual data; and 3) enable topic exploration through keywords-based search and topic frequency time series extraction. For topic modeling, we leverage the stack of BERTopic scaled up to be applied on large corpora of textual documents (we find hundreds of topics on hundreds of thousands of documents), introducing i) a novel LLM-based embeddings computation for representing scientific abstracts in the continuous space and ii) a hyperparameter optimizer to efficiently find the best configuration for any new big datasets. We additionally produce the visualization of results on interactive dashboards reporting topics' temporal evolution. Results are made inspectable and explorable, contributing to the interpretability of the topic modeling process. Our proposed LLM-based topic modeling pipeline for big-text datasets allows users to capture insights on the evolution of the attitude toward SDGs within scientific abstracts in the 2006-2023 time span. All the results are reproducible by using our system; the workflow can be generalized to be applied at any point in time to any big corpus of textual documents.

27 pages, 8 figures, 5 tables

Time series foundation models have demonstrated strong performance in zero-shot learning, making them well-suited for predicting rapidly evolving patterns in real-world applications where relevant training data are scarce. However, most of these models rely on the Transformer architecture, which incurs quadratic complexity as input length increases. To address this, we introduce TSMamba, a linear-complexity foundation model for time series forecasting built on the Mamba architecture. The model captures temporal dependencies through both forward and backward Mamba encoders, achieving high prediction accuracy. To reduce reliance on large datasets and lower training costs, TSMamba employs a two-stage transfer learning process that leverages pretrained Mamba LLMs, allowing effective time series modeling with a moderate training set. In the first stage, the forward and backward backbones are optimized via patch-wise autoregressive prediction; in the second stage, the model trains a prediction head and refines other components for long-term forecasting. While the backbone assumes channel independence to manage varying channel numbers across datasets, a channel-wise compressed attention module is introduced to capture cross-channel dependencies during fine-tuning on specific multivariate datasets. Experiments show that TSMamba's zero-shot performance is comparable to state-of-the-art time series foundation models, despite using significantly less training data. It also achieves competitive or superior full-shot performance compared to task-specific prediction models. The code will be made publicly available.

We introduce the Conditional Self-Attention Imputation (CSAI), a novel recurrent neural network architecture designed to address the challenges of complex missing data patterns in multivariate time series derived from hospital electronic health records (EHRs). CSAI extends the current state-of-the-art neural network-based imputation methods by introducing key modifications specifically adapted to EHR data characteristics, namely: a) an attention-based hidden state initialisation technique to capture both long- and short-range temporal dependencies prevalent in EHRs, b) a domain-informed temporal decay mechanism to adjust the imputation process to clinical data recording patterns, and c) a non-uniform masking strategy that models non-random missingness by calibrating weights according to both temporal and cross-sectional data characteristics. Comprehensive evaluation across four EHR benchmark datasets demonstrate CSAI's effectiveness compared to state-of-the-art neural architectures in data restoration and downstream predictive tasks. Additionally, CSAI is integrated within PyPOTS, an open-source Python toolbox designed for machine learning tasks on partially observed time series. This work significantly advances the state of neural network imputation applied to EHRs by more closely aligning algorithmic imputation with clinical realities.

Long-term time series forecasting is a long-standing challenge in various applications. A central issue in time series forecasting is that methods should expressively capture long-term dependency. Furthermore, time series forecasting methods should be flexible when applied to different scenarios. Although Fourier analysis offers an alternative to effectively capture reusable and periodic patterns to achieve long-term forecasting in different scenarios, existing methods often assume high-frequency components represent noise and should be discarded in time series forecasting. However, we conduct a series of motivation experiments and discover that the role of certain frequencies varies depending on the scenarios. In some scenarios, removing high-frequency components from the original time series can improve the forecasting performance, while in others scenarios, removing them is harmful to forecasting performance. Therefore, it is necessary to treat the frequencies differently according to specific scenarios. To achieve this, we first reformulate the time series forecasting problem as learning a transfer function of each frequency in the Fourier domain. Further, we design Frequency Dynamic Fusion (FreDF), which individually predicts each Fourier component, and dynamically fuses the output of different frequencies. Moreover, we provide a novel insight into the generalization ability of time series forecasting and propose the generalization bound of time series forecasting. Then we prove FreDF has a lower bound, indicating that FreDF has better generalization ability. Extensive experiments conducted on multiple benchmark datasets and ablation studies demonstrate the effectiveness of FreDF. The code is available at https://github.com/Zh-XY22/FreDF.

Accpeted by ACMMM2024

In the rapidly evolving landscape of 5G technology, safeguarding Radio Frequency (RF) environments against sophisticated intrusions is paramount, especially in dynamic spectrum access and management. This paper presents an enhanced experimental model that integrates a self-attention mechanism with a Recurrent Neural Network (RNN)-based autoencoder for the detection of anomalous spectral activities in 5G networks at the waveform level. Our approach, grounded in time-series analysis, processes in-phase and quadrature (I/Q) samples to identify irregularities that could indicate potential jamming attacks. The model's architecture, augmented with a self-attention layer, extends the capabilities of RNN autoencoders, enabling a more nuanced understanding of temporal dependencies and contextual relationships within the RF spectrum. Utilizing a simulated 5G Radio Access Network (RAN) test-bed constructed with srsRAN 5G and Software Defined Radios (SDRs), we generated a comprehensive stream of data that reflects real-world RF spectrum conditions and attack scenarios. The model is trained to reconstruct standard signal behavior, establishing a normative baseline against which deviations, indicative of security threats, are identified. The proposed architecture is designed to balance between detection precision and computational efficiency, so the LSTM network, enriched with self-attention, continues to optimize for minimal execution latency and power consumption. Conducted on a real-world SDR-based testbed, our results demonstrate the model's improved performance and accuracy in threat detection. Keywords: self-attention, real-time intrusion detection, RNN autoencoder, Transformer architecture, LSTM, time series anomaly detection, 5G Security, spectrum access security.

This article has been accepted for publication in WiOpt 2024

Missing data often significantly hamper standard time series analysis, yet in practice they are frequently encountered. In this paper, we introduce temporal Wasserstein imputation, a novel method for imputing missing data in time series. Unlike existing techniques, our approach is fully nonparametric, circumventing the need for model specification prior to imputation, making it suitable for potential nonlinear dynamics. Its principled algorithmic implementation can seamlessly handle univariate or multivariate time series with any missing pattern. In addition, the plausible range and side information of the missing entries (such as box constraints) can easily be incorporated. As a key advantage, our method mitigates the distributional bias typical of many existing approaches, ensuring more reliable downstream statistical analysis using the imputed series. Leveraging the benign landscape of the optimization formulation, we establish the convergence of an alternating minimization algorithm to critical points. Furthermore, we provide conditions under which the marginal distributions of the underlying time series can be identified. Our numerical experiments, including extensive simulations covering linear and nonlinear time series models and an application to a real-world groundwater dataset laden with missing data, corroborate the practical usefulness of the proposed method.

Advancements in self-supervised pre-training (SSL) have significantly advanced the field of learning transferable time series representations, which can be very useful in enhancing the downstream task. Despite being effective, most existing works struggle to achieve cross-domain SSL pre-training, missing valuable opportunities to integrate patterns and features from different domains. The main challenge lies in the significant differences in the characteristics of time-series data across different domains, such as variations in the number of channels and temporal resolution scales. To address this challenge, we propose CrossTimeNet, a novel cross-domain SSL learning framework to learn transferable knowledge from various domains to largely benefit the target downstream task. One of the key characteristics of CrossTimeNet is the newly designed time series tokenization module, which could effectively convert the raw time series into a sequence of discrete tokens based on a reconstruction optimization process. Besides, we highlight that predicting a high proportion of corrupted tokens can be very helpful for extracting informative patterns across different domains during SSL pre-training, which has been largely overlooked in past years. Furthermore, unlike previous works, our work treats the pre-training language model (PLM) as the initialization of the encoder network, investigating the feasibility of transferring the knowledge learned by the PLM to the time series area. Through these efforts, the path to cross-domain pre-training of a generic time series model can be effectively paved. We conduct extensive experiments in a real-world scenario across various time series classification domains. The experimental results clearly confirm CrossTimeNet's superior performance.

Following its success for vision and text, the "foundation model" (FM) paradigm -- pretraining large models on massive data, then fine-tuning on target tasks -- has rapidly expanded to domains in the sciences, engineering, healthcare, and beyond. Has this achieved what the original FMs accomplished, i.e. the supplanting of traditional supervised learning in their domains? To answer we look at three modalities -- genomics, satellite imaging, and time series -- with multiple recent FMs and compare them to a standard supervised learning workflow: model development, hyperparameter tuning, and training, all using only data from the target task. Across these three specialized domains, we find that it is consistently possible to train simple supervised models -- no more complicated than a lightly modified wide ResNet or UNet -- that match or even outperform the latest foundation models. Our work demonstrates that the benefits of large-scale pretraining have yet to be realized in many specialized areas, reinforces the need to compare new FMs to strong, well-tuned baselines, and introduces two new, easy-to-use, open-source, and automated workflows for doing so.

The first two authors contributed equally. The order was determined by coin flip

While numerous forecasters have been proposed using different network architectures, the Transformer-based models have state-of-the-art performance in time series forecasting. However, forecasters based on Transformers are still suffering from vulnerability to high-frequency signals, efficiency in computation, and bottleneck in full-spectrum utilization, which essentially are the cornerstones for accurately predicting time series with thousands of points. In this paper, we explore a novel perspective of enlightening signal processing for deep time series forecasting. Inspired by the filtering process, we introduce one simple yet effective network, namely FilterNet, built upon our proposed learnable frequency filters to extract key informative temporal patterns by selectively passing or attenuating certain components of time series signals. Concretely, we propose two kinds of learnable filters in the FilterNet: (i) Plain shaping filter, that adopts a universal frequency kernel for signal filtering and temporal modeling; (ii) Contextual shaping filter, that utilizes filtered frequencies examined in terms of its compatibility with input signals for dependency learning. Equipped with the two filters, FilterNet can approximately surrogate the linear and attention mappings widely adopted in time series literature, while enjoying superb abilities in handling high-frequency noises and utilizing the whole frequency spectrum that is beneficial for forecasting. Finally, we conduct extensive experiments on eight time series forecasting benchmarks, and experimental results have demonstrated our superior performance in terms of both effectiveness and efficiency compared with state-of-the-art methods. Code is available at this repository: https://github.com/aikunyi/FilterNet

Accepted by NeurIPS 2024

In recent years, the preliminary diagnosis of ADHD using EEG has attracted the attention from researchers. EEG, known for its expediency and efficiency, plays a pivotal role in the diagnosis and treatment of ADHD. However, the non-stationarity of EEG signals and inter-subject variability pose challenges to the diagnostic and classification processes. Topological Data Analysis offers a novel perspective for ADHD classification, diverging from traditional time-frequency domain features. However, conventional TDA models are restricted to single-channel time series and are susceptible to noise, leading to the loss of topological features in persistence diagrams.This paper presents an enhanced TDA approach applicable to multi-channel EEG in ADHD. Initially, optimal input parameters for multi-channel EEG are determined. Subsequently, each channel's EEG undergoes phase space reconstruction (PSR) followed by the utilization of k-Power Distance to Measure for approximating ideal point clouds. Then, multi-dimensional time series are re-embedded, and TDA is applied to obtain topological feature information. Gaussian function-based Multivariate Kernel Density Estimation is employed in the merger persistence diagram to filter out desired topological feature mappings. Finally, the persistence image method is employed to extract topological features, and the influence of various weighting functions on the results is discussed.The effectiveness of our method is evaluated using the IEEE ADHD dataset. Results demonstrate that the accuracy, sensitivity, and specificity reach 78.27%, 80.62%, and 75.63%, respectively. Compared to traditional TDA methods, our method was effectively improved and outperforms typical nonlinear descriptors. These findings indicate that our method exhibits higher precision and robustness.

In the burgeoning ecosystem of Internet of Things, multivariate time series (MTS) data has become ubiquitous, highlighting the fundamental role of time series forecasting across numerous applications. The crucial challenge of long-term MTS forecasting requires adept models capable of capturing both intra- and inter-series dependencies. Recent advancements in deep learning, notably Transformers, have shown promise. However, many prevailing methods either marginalize inter-series dependencies or overlook them entirely. To bridge this gap, this paper introduces a novel series-aware framework, explicitly designed to emphasize the significance of such dependencies. At the heart of this framework lies our specific implementation: the SageFormer. As a Series-aware Graph-enhanced Transformer model, SageFormer proficiently discerns and models the intricate relationships between series using graph structures. Beyond capturing diverse temporal patterns, it also curtails redundant information across series. Notably, the series-aware framework seamlessly integrates with existing Transformer-based models, enriching their ability to comprehend inter-series relationships. Extensive experiments on real-world and synthetic datasets validate the superior performance of SageFormer against contemporary state-of-the-art approaches.

Published in: IEEE Internet of Things Journal ( Volume: 11, Issue: 10, 15 May 2024)

Amortized simulation-based inference (SBI) methods train neural networks on simulated data to perform Bayesian inference. While this approach avoids the need for tractable likelihoods, it often requires a large number of simulations and has been challenging to scale to time-series data. Scientific simulators frequently emulate real-world dynamics through thousands of single-state transitions over time. We propose an SBI framework that can exploit such Markovian simulators by locally identifying parameters consistent with individual state transitions. We then compose these local results to obtain a posterior over parameters that align with the entire time series observation. We focus on applying this approach to neural posterior score estimation but also show how it can be applied, e.g., to neural likelihood (ratio) estimation. We demonstrate that our approach is more simulation-efficient than directly estimating the global posterior on several synthetic benchmark tasks and simulators used in ecology and epidemiology. Finally, we validate scalability and simulation efficiency of our approach by applying it to a high-dimensional Kolmogorov flow simulator with around one million dimensions in the data domain.

26 pages, submitted for a publication

Obtaining accurate probabilistic forecasts is an important operational challenge in many applications, like energy management, climate forecast, supply chain planning, and resource allocation. In many of these applications, there is a natural hierarchical structure over the forecasted quantities; and forecasting systems that adhere to this hierarchical structure are said to be coherent. Furthermore, operational planning benefits from accuracy at all levels of the aggregation hierarchy. Building accurate and coherent forecasting systems, however, is challenging: classic multivariate time series tools and neural network methods are still being adapted for this purpose. In this paper, we augment an MQForecaster neural network architecture with a novel deep Gaussian factor forecasting model that achieves coherence by construction, yielding a method we call the Deep Coherent Factor Model Neural Network (DeepCoFactor) model. DeepCoFactor generates samples that can be differentiated with respect to the model parameters, allowing optimization on various sample-based learning objectives that align with the forecasting system's goals, including quantile loss and the scaled Continuous Ranked Probability Score (CRPS). In a comparison to state-of-the-art coherent forecasting methods, DeepCoFactor achieves significant improvements in scaled CRPS forecast accuracy, with average gains of 15%, as measured on six publicly-available forecasting datasets.

10 pages of main text. Updated method and results

Over the past decade, multivariate time series classification has received great attention. Machine learning (ML) models for multivariate time series classification have made significant strides and achieved impressive success in a wide range of applications and tasks. The challenge of many state-of-the-art ML models is a lack of transparency and interpretability. In this work, we introduce M-CELS, a counterfactual explanation model designed to enhance interpretability in multidimensional time series classification tasks. Our experimental validation involves comparing M-CELS with leading state-of-the-art baselines, utilizing seven real-world time-series datasets from the UEA repository. The results demonstrate the superior performance of M-CELS in terms of validity, proximity, and sparsity, reinforcing its effectiveness in providing transparent insights into the decisions of machine learning models applied to multivariate time series data.

Accepted at ICMLA 2024. arXiv admin note: text overlap with arXiv:2410.20539

Machine learning has great potential to increase crop production and resilience to climate change. Accurate maps of where crops are grown are a key input to a number of downstream policy and research applications. In this proposal, we present preliminary work showing that it is possible to accurately classify crops from time series derived from Sentinel 1 and 2 satellite imagery in Mexico using a pixel-based binary crop/non-crop time series transformer model. We also find preliminary evidence that meta-learning approaches supplemented with data from similar agro-ecological zones may improve model performance. Due to these promising results, we propose further development of this method with the goal of accurate multi-class crop classification in Jalisco, Mexico via meta-learning with a dataset comprising similar agro-ecological zones.

With the growing availability of quantitative forecasts from various sources, effectively communicating these multiple forecasts has become increasingly crucial. Recent advances have explored using Multiple-Forecast Visualizations (MFVs) to display multiple time-series forecasts. However, how to systematically sample from a pool of disparate forecasts to create MFVs that effectively facilitate decision-making requires further investigation. To address this challenge, we examine two cluster-based sampling strategies for creating MFVs and three designs for visualizing them to assist people in decision-making with forecasts. Through two online studies (Experiment 1 n = 711 and Experiment 2 n = 400) and over 15 decision-making-related metrics, we evaluated participants' perceptions of eight visualization designs using historical COVID-19 forecasts as a test bed. Our findings revealed that one sampling method significantly enhanced participants' ability to predict future outcomes, thereby reducing their surprise when confronted with the actual outcomes. Importantly, since no approach excels in all metrics, we advise choosing different visualization designs based on communication goals. Furthermore, qualitative response data demonstrate a correlation between response consistency and people's inclination to extrapolate from the forecast segment of the visualization. This research offers insights into how to improve visualizations of multiple forecasts using an automated and empirically validated technique for selecting forecasts that outperform common techniques on several key metrics and reduce overplotting.

In the financial field, precise risk assessment tools are essential for decision-making. Recent studies have challenged the notion that traditional network loss functions like Mean Square Error (MSE) are adequate, especially under extreme risk conditions that can lead to significant losses during market upheavals. Transformers and Transformer-based models are now widely used in financial forecasting according to their outstanding performance in time-series-related predictions. However, these models typically lack sensitivity to extreme risks and often underestimate great financial losses. To address this problem, we introduce a novel loss function, the Loss-at-Risk, which incorporates Value at Risk (VaR) and Conditional Value at Risk (CVaR) into Transformer models. This integration allows Transformer models to recognize potential extreme losses and further improves their capability to handle high-stakes financial decisions. Moreover, we conduct a series of experiments with highly volatile financial datasets to demonstrate that our Loss-at-Risk function improves the Transformers' risk prediction and management capabilities without compromising their decision-making accuracy or efficiency. The results demonstrate that integrating risk-aware metrics during training enhances the Transformers' risk assessment capabilities while preserving their core strengths in decision-making and reasoning across diverse scenarios.

Accepted by ICKG 2024

We introduce Chronos, a simple yet effective framework for pretrained probabilistic time series models. Chronos tokenizes time series values using scaling and quantization into a fixed vocabulary and trains existing transformer-based language model architectures on these tokenized time series via the cross-entropy loss. We pretrained Chronos models based on the T5 family (ranging from 20M to 710M parameters) on a large collection of publicly available datasets, complemented by a synthetic dataset that we generated via Gaussian processes to improve generalization. In a comprehensive benchmark consisting of 42 datasets, and comprising both classical local models and deep learning methods, we show that Chronos models: (a) significantly outperform other methods on datasets that were part of the training corpus; and (b) have comparable and occasionally superior zero-shot performance on new datasets, relative to methods that were trained specifically on them. Our results demonstrate that Chronos models can leverage time series data from diverse domains to improve zero-shot accuracy on unseen forecasting tasks, positioning pretrained models as a viable tool to greatly simplify forecasting pipelines.

Code and model checkpoints available at https://github.com/amazon-science/chronos-forecasting

This paper introduces the first generalization and adaptation benchmark using machine learning for evaluating out-of-distribution performance of electromyography (EMG) classification algorithms. The ability of an EMG classifier to handle inputs drawn from a different distribution than the training distribution is critical for real-world deployment as a control interface. By predicting the user's intended gesture using EMG signals, we can create a wearable solution to control assistive technologies, such as computers, prosthetics, and mobile manipulator robots. This new out-of-distribution benchmark consists of two major tasks that have utility for building robust and adaptable control interfaces: 1) intersubject classification and 2) adaptation using train-test splits for time-series. This benchmark spans nine datasets--the largest collection of EMG datasets in a benchmark. Among these, a new dataset is introduced, featuring a novel, easy-to-wear high-density EMG wearable for data collection. The lack of open-source benchmarks has made comparing accuracy results between papers challenging for the EMG research community. This new benchmark provides researchers with a valuable resource for analyzing practical measures of out-of-distribution performance for EMG datasets. Our code and data from our new dataset can be found at emgbench.github.io.

This paper explores the detection and localization of cyber-attacks on time-series measurements data in power systems, focusing on comparing conventional machine learning (ML) like k-means, deep learning method like autoencoder, and graph neural network (GNN)-based techniques. We assess the detection accuracy of these approaches and their potential to pinpoint the locations of specific sensor measurements under attack. Given the demonstrated success of GNNs in other time-series anomaly detection applications, we aim to evaluate their performance within the context of power systems cyber-attacks on sensor measurements. Utilizing the IEEE 68-bus system, we simulated four types of false data attacks, including scaling attacks, additive attacks, and their combinations, to test the selected approaches. Our results indicate that GNN-based methods outperform k-means and autoencoder in detection. Additionally, GNNs show promise in accurately localizing attacks for simple scenarios, although they still face challenges in more complex cases, especially ones that involve combinations of scaling and additive attacks.

General state-space models (SSMs) are widely used in statistical machine learning and are among the most classical generative models for sequential time-series data. SSMs, comprising latent Markovian states, can be subjected to variational inference (VI), but standard VI methods like the importance-weighted autoencoder (IWAE) lack functionality for streaming data. To enable online VI in SSMs when the observations are received in real time, we propose maximising an IWAE-type variational lower bound on the asymptotic contrast function, rather than the standard IWAE ELBO, using stochastic approximation. Unlike the recursive maximum likelihood method, which directly maximises the asymptotic contrast, our approach, called online sequential IWAE (OSIWAE), allows for online learning of both model parameters and a Markovian recognition model for inferring latent states. By approximating filter state posteriors and their derivatives using sequential Monte Carlo (SMC) methods, we create a particle-based framework for online VI in SSMs. This approach is more theoretically well-founded than recently proposed online variational SMC methods. We provide rigorous theoretical results on the learning objective and a numerical study demonstrating the method's efficiency in learning model parameters and particle proposal kernels.

Over the past decade, studies of naturalistic language processing where participants are scanned while listening to continuous text have flourished. Using word embeddings at first, then large language models, researchers have created encoding models to analyze the brain signals. Presenting these models with the same text as the participants allows to identify brain areas where there is a significant correlation between the functional magnetic resonance imaging (fMRI) time series and the ones predicted by the models' artificial neurons. One intriguing finding from these studies is that they have revealed highly symmetric bilateral activation patterns, somewhat at odds with the well-known left lateralization of language processing. Here, we report analyses of an fMRI dataset where we manipulate the complexity of large language models, testing 28 pretrained models from 8 different families, ranging from 124M to 14.2B parameters. First, we observe that the performance of models in predicting brain responses follows a scaling law, where the fit with brain activity increases linearly with the logarithm of the number of parameters of the model (and its performance on natural language processing tasks). Second, although this effect is present in both hemispheres, it is stronger in the left than in the right hemisphere. Specifically, the left-right difference in brain correlation follows a scaling law with the number of parameters. This finding reconciles computational analyses of brain activity using large language models with the classic observation from aphasic patients showing left hemisphere dominance for language.

38th Conference on Neural Information Processing Systems (NeurIPS 2024)

Real-time economic information is essential for policy-making but difficult to obtain. We introduce a granular nowcasting method for macro- and industry-level GDP using a network approach and data on real-time monthly inter-industry payments in the UK. To this purpose we devise a model which we call an extended generalised network autoregressive (GNAR-ex) model, tailored for networks with time-varying edge weights and nodal time series, that exploits the notion of neighbouring nodes and neighbouring edges. The performance of the model is illustrated on a range of synthetic data experiments. We implement the GNAR-ex model on the payments network including time series information of GDP and payment amounts. To obtain robustness against statistical revisions, we optimise the model over 9 quarterly releases of GDP data from the UK Office for National Statistics. Our GNAR-ex model can outperform baseline autoregressive benchmark models, leading to a reduced forecasting error. This work helps to obtain timely GDP estimates at the aggregate and industry level derived from alternative data sources compared to existing, mostly survey-based, methods. Thus, this paper contributes both, a novel model for networks with nodal time series and time-varying edge weights, and the first network-based approach for GDP nowcasting based on payments data.

Forecasting time series patterns, such as cell key performance indicators (KPIs) of radio access networks (RAN), plays a vital role in enhancing service quality and operational efficiency. State-of-the-art forecasting approaches prioritize accuracy at the expense of computational performance, rendering them less suitable for data-intensive applications encompassing systems with a multitude of time series variables. They also do not capture the effect of dynamic operating ranges that vary with time. To address this issue, we introduce QBSD, a live single-step forecasting approach tailored to optimize the trade-off between accuracy and computational complexity. The method has shown significant success with our real network RAN KPI datasets of over several thousand cells. In this article, we showcase the performance of QBSD in comparison to other forecasting approaches on a dataset we have made publicly available. The results demonstrate that the proposed method excels in runtime efficiency compared to the leading algorithms available while maintaining competitive forecast accuracy that rivals neural forecasting methods.

Time series anomaly detection (TSAD) is becoming increasingly vital due to the rapid growth of time series data across various sectors. Anomalies in web service data, for example, can signal critical incidents such as system failures or server malfunctions, necessitating timely detection and response. However, most existing TSAD methodologies rely heavily on manual feature engineering or require extensive labeled training data, while also offering limited interpretability. To address these challenges, we introduce a pioneering framework called the Time Series Anomaly Multimodal Analyzer (TAMA), which leverages the power of Large Multimodal Models (LMMs) to enhance both the detection and interpretation of anomalies in time series data. By converting time series into visual formats that LMMs can efficiently process, TAMA leverages few-shot in-context learning capabilities to reduce dependence on extensive labeled datasets. Our methodology is validated through rigorous experimentation on multiple real-world datasets, where TAMA consistently outperforms state-of-the-art methods in TSAD tasks. Additionally, TAMA provides rich, natural language-based semantic analysis, offering deeper insights into the nature of detected anomalies. Furthermore, we contribute one of the first open-source datasets that includes anomaly detection labels, anomaly type labels, and contextual description, facilitating broader exploration and advancement within this critical field. Ultimately, TAMA not only excels in anomaly detection but also provides a comprehensive approach for understanding the underlying causes of anomalies, pushing TSAD forward through innovative methodologies and insights.

Numerous industrial sectors necessitate models capable of providing robust forecasts across various horizons. Despite the recent strides in crafting specific architectures for time-series forecasting and developing pre-trained universal models, a comprehensive examination of their capability in accommodating varied-horizon forecasting during inference is still lacking. This paper bridges this gap through the design and evaluation of the Elastic Time-Series Transformer (ElasTST). The ElasTST model incorporates a non-autoregressive design with placeholders and structured self-attention masks, warranting future outputs that are invariant to adjustments in inference horizons. A tunable version of rotary position embedding is also integrated into ElasTST to capture time-series-specific periods and enhance adaptability to different horizons. Additionally, ElasTST employs a multi-scale patch design, effectively integrating both fine-grained and coarse-grained information. During the training phase, ElasTST uses a horizon reweighting strategy that approximates the effect of random sampling across multiple horizons with a single fixed horizon setting. Through comprehensive experiments and comparisons with state-of-the-art time-series architectures and contemporary foundation models, we demonstrate the efficacy of ElasTST's unique design elements. Our findings position ElasTST as a robust solution for the practical necessity of varied-horizon forecasting.

The growing penetration of electric vehicles (EVs) significantly changes typical load curves in smart grids. With the development of fast charging technology, the volatility of EV charging demand is increasing, which requires additional flexibility for real-time power balance. The forecasting of EV charging demand involves probabilistic modeling of high dimensional time series dynamics across diverse electric vehicle charging stations (EVCSs). This paper studies the forecasting problem of multiple EVCS in a hierarchical probabilistic manner. For each charging station, a deep learning model based on a partial input convex neural network (PICNN) is trained to predict the day-ahead charging demand's conditional distribution, preventing the common quantile crossing problem in traditional quantile regression models. Then, differentiable convex optimization layers (DCLs) are used to reconcile the scenarios sampled from the distributions to yield coherent scenarios that satisfy the hierarchical constraint. It learns a better weight matrix for adjusting the forecasting results of different targets in a machine-learning approach compared to traditional optimization-based hierarchical reconciling methods. Numerical experiments based on real-world EV charging data are conducted to demonstrate the efficacy of the proposed method.

Paper accepted for IEEE Transactions on Industrial Applications. Personal use of this material is permitted. Permission from IEEE must be obtained for all other uses

Mobile devices and the Internet of Things (IoT) devices nowadays generate a large amount of heterogeneous spatial-temporal data. It remains a challenging problem to model the spatial-temporal dynamics under privacy concern. Federated learning (FL) has been proposed as a framework to enable model training across distributed devices without sharing original data which reduce privacy concern. Personalized federated learning (PFL) methods further address data heterogenous problem. However, these methods don't consider natural spatial relations among nodes. For the sake of modeling spatial relations, Graph Neural Netowork (GNN) based FL approach have been proposed. But dynamic spatial-temporal relations among edge nodes are not taken into account. Several approaches model spatial-temporal dynamics in a centralized environment, while less effort has been made under federated setting. To overcome these challeges, we propose a novel Federated Adaptive Spatial-Temporal Attention (FedASTA) framework to model the dynamic spatial-temporal relations. On the client node, FedASTA extracts temporal relations and trend patterns from the decomposed terms of original time series. Then, on the server node, FedASTA utilize trend patterns from clients to construct adaptive temporal-spatial aware graph which captures dynamic correlation between clients. Besides, we design a masked spatial attention module with both static graph and constructed adaptive graph to model spatial dependencies among clients. Extensive experiments on five real-world public traffic flow datasets demonstrate that our method achieves state-of-art performance in federated scenario. In addition, the experiments made in centralized setting show the effectiveness of our novel adaptive graph construction approach compared with other popular dynamic spatial-temporal aware methods.

Parameter inference for linear and non-Gaussian state space models is challenging because the likelihood function contains an intractable integral over the latent state variables. While Markov chain Monte Carlo (MCMC) methods provide exact samples from the posterior distribution as the number of samples go to infinity, they tend to have high computational cost, particularly for observations of a long time series. Variational Bayes (VB) methods are a useful alternative when inference with MCMC methods is computationally expensive. VB methods approximate the posterior density of the parameters by a simple and tractable distribution found through optimisation. In this paper, we propose a novel sequential variational Bayes approach that makes use of the Whittle likelihood for computationally efficient parameter inference in this class of state space models. Our algorithm, which we call Recursive Variational Gaussian Approximation with the Whittle Likelihood (R-VGA-Whittle), updates the variational parameters by processing data in the frequency domain. At each iteration, R-VGA-Whittle requires the gradient and Hessian of the Whittle log-likelihood, which are available in closed form for a wide class of models. Through several examples using a linear Gaussian state space model and a univariate/bivariate non-Gaussian stochastic volatility model, we show that R-VGA-Whittle provides good approximations to posterior distributions of the parameters and is very computationally efficient when compared to asymptotically exact methods such as Hamiltonian Monte Carlo.

Sparse Identification of Nonlinear Dynamical Systems (SINDy) is a powerful tool for the data-driven discovery of governing equations. However, it encounters challenges when modeling complex dynamical systems involving high-order derivatives or discontinuities, particularly in the presence of noise. These limitations restrict its applicability across various fields in applied mathematics and physics. To mitigate these, we propose Laplace-Enhanced SparSe Identification of Nonlinear Dynamical Systems (LES-SINDy). By transforming time-series measurements from the time domain to the Laplace domain using the Laplace transform and integration by parts, LES-SINDy enables more accurate approximations of derivatives and discontinuous terms. It also effectively handles unbounded growth functions and accumulated numerical errors in the Laplace domain, thereby overcoming challenges in the identification process. The model evaluation process selects the most accurate and parsimonious dynamical systems from multiple candidates. Experimental results across diverse ordinary and partial differential equations show that LES-SINDy achieves superior robustness, accuracy, and parsimony compared to existing methods.

In-context learning (ICL) and Retrieval-Augmented Generation (RAG) have gained attention for their ability to enhance LLMs' reasoning by incorporating external knowledge but suffer from limited contextual window size, leading to insufficient information injection. To this end, we propose a novel framework, RuAG, to automatically distill large volumes of offline data into interpretable first-order logic rules, which are injected into LLMs to boost their reasoning capabilities. Our method begins by formulating the search process relying on LLMs' commonsense, where LLMs automatically define head and body predicates. Then, RuAG applies Monte Carlo Tree Search (MCTS) to address the combinational searching space and efficiently discover logic rules from data. The resulting logic rules are translated into natural language, allowing targeted knowledge injection and seamless integration into LLM prompts for LLM's downstream task reasoning. We evaluate our framework on public and private industrial tasks, including natural language processing, time-series, decision-making, and industrial tasks, demonstrating its effectiveness in enhancing LLM's capability over diverse tasks.

The prediction of time series is a challenging task relevant in such diverse applications as analyzing financial data, forecasting flow dynamics or understanding biological processes. Especially chaotic time series that depend on a long history pose an exceptionally difficult problem. While machine learning has shown to be a promising approach for predicting such time series, it either demands long training time and much training data when using deep Recurrent Neural Networks. Alternative, when using a Reservoir Computing approach it comes with high uncertainty and typically a high number of random initializations and extensive hyper-parameter tuning. In this paper, we focus on the Reservoir Computing approach and propose a new mapping of input data into the reservoir's state space. Furthermore, we incorporate this method in two novel network architectures increasing parallelizability, depth and predictive capabilities of the neural network while reducing the dependence on randomness. For the evaluation, we approximate a set of time series from the Mackey-Glass equation, inhabiting non-chaotic as well as chaotic behavior as well as the SantaFe Laser dataset and compare our approaches in regard to their predictive capabilities to Echo State Networks, Autoencoder connected Echo State Networks and Gated Recurrent Units. For the chaotic time series, we observe an error reduction of up to $85.45\%$ compared to Echo State Networks and $90.72\%$ compared to Gated Recurrent Units. Furthermore, we also observe tremendous improvements for non-chaotic time series of up to $99.99\%$ in contrast to the existing approaches.

Graph Signal Processing (GSP) provides a powerful framework for analysing complex, interconnected systems by modelling data as signals on graphs. Recent advances in GSP have enabled the learning of graph structures from observed signals, but these methods often struggle with time-varying systems and real-time applications. Adaptive filtering techniques, while effective for online learning, have seen limited application in graph topology estimation from a GSP perspective. To this end, we introduce AdaCGP, an online algorithm for adaptive estimation of the Graph Shift Operator (GSO) from multivariate time series. The GSO is estimated from an adaptive time-vertex autoregressive model through recursive update formulae designed to address sparsity, shift-invariance and bias. Through simulations, we show that AdaCGP performs consistently well across various graph topologies, and achieves improvements in excess of 82% for GSO estimation compared to baseline adaptive vector autoregressive models. In addition, our online variable splitting approach for enforcing sparsity enables near-perfect precision in identifying causal connections while maintaining low false positive rates upon optimisation of the forecast error. Finally, AdaCGP's ability to track changes in graph structure is demonstrated on recordings of ventricular fibrillation dynamics in response to an anti-arrhythmic drug. AdaCGP is shown to be able to identify the stability of critical conduction patterns that may be maintaining the arrhythmia in an intuitive way, together with its potential to support diagnosis and treatment strategies.

Remote photoplethysmography (rPPG) enables non-invasive extraction of blood volume pulse signals through imaging, transforming spatial-temporal data into time series signals. Advances in end-to-end rPPG approaches have focused on this transformation where attention mechanisms are crucial for feature extraction. However, existing methods compute attention disjointly across spatial, temporal, and channel dimensions. Here, we propose the Factorized Self-Attention Module (FSAM), which jointly computes multidimensional attention from voxel embeddings using nonnegative matrix factorization. To demonstrate FSAM's effectiveness, we developed FactorizePhys, an end-to-end 3D-CNN architecture for estimating blood volume pulse signals from raw video frames. Our approach adeptly factorizes voxel embeddings to achieve comprehensive spatial, temporal, and channel attention, enhancing performance of generic signal extraction tasks. Furthermore, we deploy FSAM within an existing 2D-CNN-based rPPG architecture to illustrate its versatility. FSAM and FactorizePhys are thoroughly evaluated against state-of-the-art rPPG methods, each representing different types of architecture and attention mechanism. We perform ablation studies to investigate the architectural decisions and hyperparameters of FSAM. Experiments on four publicly available datasets and intuitive visualization of learned spatial-temporal features substantiate the effectiveness of FSAM and enhanced cross-dataset generalization in estimating rPPG signals, suggesting its broader potential as a multidimensional attention mechanism. The code is accessible at https://github.com/PhysiologicAILab/FactorizePhys.

Accepted at NeurIPS, 2024

Time series forecasting (TSF) plays a crucial role in various applications, including medical monitoring and crop growth. Despite the advancements in deep learning methods for TSF, their capacity to predict long-term series remains constrained. This limitation arises from the failure to account for both intra- and inter-variable variations meanwhile. To mitigate this challenge, we introduce the Fi$^2$VBlock, which leverages a \textbf{F}requency domain perspective to capture \textbf{i}ntra- and \textbf{i}nter-variable \textbf{V}ariations. After transforming into the frequency domain via the Frequency Transform Module, the Frequency Cross Attention between the real and imaginary parts is designed to obtain enhanced frequency representations and capture intra-variable variations. Furthermore, Inception blocks are employed to integrate information, thus capturing correlations across different variables. Our backbone network, Fi$^2$VTS, employs a residual architecture by concatenating multiple Fi$^2$VBlocks, thereby preventing degradation issues. Theoretically, we demonstrate that Fi$^2$VTS achieves a substantial reduction in both time and memory complexity, decreasing from $\mathcal{O}(L^2)$ to $\mathcal{O}(L)$ per Fi$^2$VBlock computation. Empirical evaluations reveal that Fi$^2$VTS outperforms other baselines on two benchmark datasets. The implementation code is accessible at \url{https://github.com/HITshenrj/Fi2VTS}.

There was an error in the experimental results; we mistakenly took the result of our method on the ETTh2 dataset as the result of our method on the ETTh1 dataset

Time series forecasting remains a critical challenge across various domains, often complicated by high-dimensional data and long-term dependencies. This paper presents a novel transformer architecture for time series forecasting, incorporating two key innovations: parameter sharing (PS) and Spatial-Temporal Segment Attention (SegAtt). We also define the time series segment as the concatenation of sequence patches from the same positions across different variables. The proposed model, PSformer, reduces the number of training parameters through the parameter sharing mechanism, thereby improving model efficiency and scalability. The introduction of SegAtt could enhance the capability of capturing local spatio-temporal dependencies by computing attention over the segments, and improve global representation by integrating information across segments. The combination of parameter sharing and SegAtt significantly improves the forecasting performance. Extensive experiments on benchmark datasets demonstrate that PSformer outperforms popular baselines and other transformer-based approaches in terms of accuracy and scalability, establishing itself as an accurate and scalable tool for time series forecasting.

Accurately predicting blood glucose (BG) levels of ICU patients is critical, as both hypoglycemia (BG < 70 mg/dL) and hyperglycemia (BG > 180 mg/dL) are associated with increased morbidity and mortality. We develop the Multi-source Irregular Time-Series Transformer (MITST), a novel machine learning-based model to forecast the next BG level, classifying it into hypoglycemia, hyperglycemia, or euglycemia (70-180 mg/dL). The irregularity and complexity of Electronic Health Record (EHR) data, spanning multiple heterogeneous clinical sources like lab results, medications, and vital signs, pose significant challenges for prediction tasks. MITST addresses these using hierarchical Transformer architectures, which include a feature-level, a timestamp-level, and a source-level Transformer. This design captures fine-grained temporal dynamics and allows learning-based data integration instead of traditional predefined aggregation. In a large-scale evaluation using the eICU database (200,859 ICU stays across 208 hospitals), MITST achieves an average improvement of 1.7% (p < 0.001) in AUROC and 1.8% (p < 0.001) in AUPRC over a state-of-the-art baseline. For hypoglycemia, MITST achieves an AUROC of 0.915 and an AUPRC of 0.247, both significantly higher than the baseline's AUROC of 0.862 and AUPRC of 0.208 (p < 0.001). The flexible architecture of MITST allows seamless integration of new data sources without retraining the entire model, enhancing its adaptability in clinical decision support. Although this study focuses on predicting BG levels, MITST can easily be extended to other critical event prediction tasks in ICU settings, offering a robust solution for analyzing complex, multi-source, irregular time-series data.

This paper addresses the challenges of predicting bioprocess performance, particularly in monoclonal antibody (mAb) production, where conventional statistical methods often fall short due to time-series data's complexity and high dimensionality. We propose a novel Hyperbox Mixture Regression (HMR) model which employs hyperbox-based input space partitioning to enhance predictive accuracy while managing uncertainty inherent in bioprocess data. The HMR model is designed to dynamically generate hyperboxes for input samples in a single-pass process, thereby improving learning speed and reducing computational complexity. Our experimental study utilizes a dataset that contains 106 bioreactors. This study evaluates the model's performance in predicting critical quality attributes in monoclonal antibody manufacturing over a 15-day cultivation period. The results demonstrate that the HMR model outperforms comparable approximators in accuracy and learning speed and maintains interpretability and robustness under uncertain conditions. These findings underscore the potential of HMR as a powerful tool for enhancing predictive analytics in bioprocessing applications.

Forecasting healthcare time series data is vital for early detection of adverse outcomes and patient monitoring. However, forecasting is challenging in practice due to variable medication administration and unique pharmacokinetic (PK) properties for each patient. To address these challenges, we propose a novel hybrid global-local architecture and a PK encoder that informs deep learning models of patient-specific treatment effects. We showcase the efficacy of our approach in achieving significant accuracy gains for a blood glucose forecasting task using both realistically simulated and real-world data. Our hybrid global-local architecture improves over patient-specific models by 15.8% on average. Additionally, our PK encoder surpasses baselines by up to 16.4% on simulated data and 4.9% on real-world data for individual patients during critical events of severely high and low glucose levels.

Accurate forecasting of spatiotemporal data remains challenging due to complex spatial dependencies and temporal dynamics. The inherent uncertainty and variability in such data often render deterministic models insufficient, prompting a shift towards probabilistic approaches, where diffusion-based generative models have emerged as effective solutions. In this paper, we present ProGen, a novel framework for probabilistic spatiotemporal time series forecasting that leverages Stochastic Differential Equations (SDEs) and diffusion-based generative modeling techniques in the continuous domain. By integrating a novel denoising score model, graph neural networks, and a tailored SDE, ProGen provides a robust solution that effectively captures spatiotemporal dependencies while managing uncertainty. Our extensive experiments on four benchmark traffic datasets demonstrate that ProGen outperforms state-of-the-art deterministic and probabilistic models. This work contributes a continuous, diffusion-based generative approach to spatiotemporal forecasting, paving the way for future research in probabilistic modeling and stochastic processes.

In long-term time series forecasting (LTSF) tasks, an increasing number of models have acknowledged that discrete time series originate from continuous dynamic systems and have attempted to model their dynamical structures. Recognizing the chaotic nature of real-world data, our model, \textbf{\textit{Attraos}}, incorporates chaos theory into LTSF, perceiving real-world time series as observations from unknown high-dimensional chaotic dynamic systems. Under the concept of attractor invariance, Attraos utilizes non-parametric Phase Space Reconstruction embedding and the proposed multi-scale dynamic memory unit to memorize historical dynamics structure and predicts by a frequency-enhanced local evolution strategy. Detailed theoretical analysis and abundant empirical evidence consistently show that Attraos outperforms various LTSF methods on mainstream LTSF datasets and chaotic datasets with only one-twelfth of the parameters compared to PatchTST.

Deep models have demonstrated remarkable performance in time series forecasting. However, due to the partially-observed nature of real-world applications, solely focusing on the target of interest, so-called endogenous variables, is usually insufficient to guarantee accurate forecasting. Notably, a system is often recorded into multiple variables, where the exogenous variables can provide valuable external information for endogenous variables. Thus, unlike well-established multivariate or univariate forecasting paradigms that either treat all the variables equally or ignore exogenous information, this paper focuses on a more practical setting: time series forecasting with exogenous variables. We propose a novel approach, TimeXer, to ingest external information to enhance the forecasting of endogenous variables. With deftly designed embedding layers, TimeXer empowers the canonical Transformer with the ability to reconcile endogenous and exogenous information, where patch-wise self-attention and variate-wise cross-attention are used simultaneously. Moreover, global endogenous tokens are learned to effectively bridge the causal information underlying exogenous series into endogenous temporal patches. Experimentally, TimeXer achieves consistent state-of-the-art performance on twelve real-world forecasting benchmarks and exhibits notable generality and scalability. Code is available at this repository: https://github.com/thuml/TimeXer.

Errors are common in time series due to unreliable sensor measurements. Existing methods focus on univariate data but do not utilize the correlation between dimensions. Cleaning each dimension separately may lead to a less accurate result, as some errors can only be identified in the multivariate case. We also point out that the widely used minimum change principle is not always the best choice. Instead, we try to change the smallest number of data to avoid a significant change in the data distribution. In this paper, we propose MTCSC, the constraint-based method for cleaning multivariate time series. We formalize the repair problem, propose a linear-time method to employ online computing, and improve it by exploiting data trends. We also support adaptive speed constraint capturing. We analyze the properties of our proposals and compare them with SOTA methods in terms of effectiveness, efficiency versus error rates, data sizes, and applications such as classification. Experiments on real datasets show that MTCSC can have higher repair accuracy with less time consumption. Interestingly, it can be effective even when there are only weak or no correlations between the dimensions.

14 pages, 16 figures, conference

Out-of-Distribution (OOD) generalization in machine learning is a burgeoning area of study. Its primary goal is to enhance the adaptability and resilience of machine learning models when faced with new, unseen, and potentially adversarial data that significantly diverges from their original training datasets. In this paper, we investigate time series OOD generalization via pre-trained Large Language Models (LLMs). We first propose a novel \textbf{T}ri-level learning framework for \textbf{T}ime \textbf{S}eries \textbf{O}OD generalization, termed TTSO, which considers both sample-level and group-level uncertainties. This formula offers a fresh theoretic perspective for formulating and analyzing OOD generalization problem. In addition, we provide a theoretical analysis to justify this method is well motivated. We then develop a stratified localization algorithm tailored for this tri-level optimization problem, theoretically demonstrating the guaranteed convergence of the proposed algorithm. Our analysis also reveals that the iteration complexity to obtain an $\epsilon$-stationary point is bounded by O($\frac{1}{\epsilon^{2}}$). Extensive experiments on real-world datasets have been conducted to elucidate the effectiveness of the proposed method.

Accepted at NeurIPS 2024

This study presents a comprehensive methodology for modeling and forecasting the historical time series of active fire spots detected by the AQUA_M-T satellite in the Amazon, Brazil. The approach employs a mixed Recurrent Neural Network (RNN) model, combining Long Short-Term Memory (LSTM) and Gated Recurrent Unit (GRU) architectures to predict the monthly accumulations of daily detected active fire spots. Data analysis revealed a consistent seasonality over time, with annual maximum and minimum values tending to repeat at the same periods each year. The primary objective is to verify whether the forecasts capture this inherent seasonality through machine learning techniques. The methodology involved careful data preparation, model configuration, and training using cross-validation with two seeds, ensuring that the data generalizes well to both the test and validation sets for both seeds. The results indicate that the combined LSTM and GRU model delivers excellent forecasting performance, demonstrating its effectiveness in capturing complex temporal patterns and modeling the observed time series. This research significantly contributes to the application of deep learning techniques in environmental monitoring, specifically in forecasting active fire spots. The proposed approach highlights the potential for adaptation to other time series forecasting challenges, opening new opportunities for research and development in machine learning and prediction of natural phenomena. Keywords: Time Series Forecasting; Recurrent Neural Networks; Deep Learning.

16 pages and 24 figures, in Portuguese language

In this paper, we present XST-GCNN (eXplainable Spatio-Temporal Graph Convolutional Neural Network), a novel architecture for processing heterogeneous and irregular Multivariate Time Series (MTS) data. Our approach captures temporal and feature dependencies within a unified spatio-temporal pipeline by leveraging a GCNN that uses a spatio-temporal graph aimed at optimizing predictive accuracy and interoperability. For graph estimation, we introduce techniques, including one based on the (heterogeneous) Gower distance. Once estimated, we propose two methods for graph construction: one based on the Cartesian product, treating temporal instants homogeneously, and another spatio-temporal approach with distinct graphs per time step. We also propose two GCNN architectures: a standard GCNN with a normalized adjacency matrix and a higher-order polynomial GCNN. In addition to accuracy, we emphasize explainability by designing an inherently interpretable model and performing a thorough interpretability analysis, identifying key feature-time combinations that drive predictions. We evaluate XST-GCNN using real-world Electronic Health Record data from University Hospital of Fuenlabrada to predict Multidrug Resistance (MDR) in ICU patients, a critical healthcare challenge linked to high mortality and complex treatments. Our architecture outperforms traditional models, achieving a mean ROC-AUC score of 81.03 +- 2.43. Furthermore, the interpretability analysis provides actionable insights into clinical factors driving MDR predictions, enhancing model transparency. This work sets a benchmark for tackling complex inference tasks with heterogeneous MTS, offering a versatile, interpretable solution for real-world applications.

In time-series analysis, many recent works seek to provide a unified view and representation for time-series across multiple domains, leading to the development of foundation models for time-series data. Despite diverse modeling techniques, existing models are black boxes and fail to provide insights and explanations about their representations. In this paper, we present VQShape, a pre-trained, generalizable, and interpretable model for time-series representation learning and classification. By introducing a novel representation for time-series data, we forge a connection between the latent space of VQShape and shape-level features. Using vector quantization, we show that time-series from different domains can be described using a unified set of low-dimensional codes, where each code can be represented as an abstracted shape in the time domain. On classification tasks, we show that the representations of VQShape can be utilized to build interpretable classifiers, achieving comparable performance to specialist models. Additionally, in zero-shot learning, VQShape and its codebook can generalize to previously unseen datasets and domains that are not included in the pre-training process. The code and pre-trained weights are available at https://github.com/YunshiWen/VQShape.

Accepted by Neural Information Processing Systems (NeurIPS) 2024

Traditional time series forecasting models mainly rely on historical numeric values to predict future outcomes.While these models have shown promising results, they often overlook the rich information available in other modalities, such as textual descriptions of special events, which can provide crucial insights into future dynamics.However, research that jointly incorporates text in time series forecasting remains relatively underexplored compared to other cross-modality work. Additionally, the modality gap between time series data and textual information poses a challenge for multimodal learning. To address this task, we propose Text2Freq, a cross-modality model that integrates text and time series data via the frequency domain. Specifically, our approach aligns textual information to the low-frequency components of time series data, establishing more effective and interpretable alignments between these two modalities. Our experiments on paired datasets of real-world stock prices and synthetic texts show that Text2Freq achieves state-of-the-art performance, with its adaptable architecture encouraging future research in this field.

7 pages, 3 figures, and be accepted by NeurIPS 2024 Workshop: Time Series in the Age of Large Models

Most organizations adjust their statistical forecasts (e.g. on sales) manually. Forecasting Support Systems (FSS) enable the related process of automated forecast generation and manual adjustments. As the FSS user interface connects user and statistical algorithm, it is an obvious lever for facilitating beneficial adjustments whilst discouraging harmful adjustments. This paper reviews and organizes the literature on judgemental forecasting, forecast adjustments, and FSS design. I argue that algorithmic transparency may be a key factor towards better, integrative forecasting and test this assertion with three FSS designs that vary in their degrees of transparency based on time series decomposition. I find transparency to reduce the variance and amount of harmful forecast adjustments. Letting users adjust the algorithm's transparent components themselves, however, leads to widely varied and overall most detrimental adjustments. Responses indicate a risk of overwhelming users with algorithmic transparency without adequate training. Accordingly, self-reported satisfaction is highest with a non-transparent FSS.

Integrating multimodal Electronic Health Records (EHR) data, such as numerical time series and free-text clinical reports, has great potential in predicting clinical outcomes. However, prior work has primarily focused on capturing temporal interactions within individual samples and fusing multimodal information, overlooking critical temporal patterns across patients. These patterns, such as trends in vital signs like abnormal heart rate or blood pressure, can indicate deteriorating health or an impending critical event. Similarly, clinical notes often contain textual descriptions that reflect these patterns. Identifying corresponding temporal patterns across different modalities is crucial for improving the accuracy of clinical outcome predictions, yet it remains a challenging task. To address this gap, we introduce a Cross-Modal Temporal Pattern Discovery (CTPD) framework, designed to efficiently extract meaningful cross-modal temporal patterns from multimodal EHR data. Our approach introduces shared initial temporal pattern representations which are refined using slot attention to generate temporal semantic embeddings. To ensure rich cross-modal temporal semantics in the learned patterns, we introduce a contrastive-based TPNCE loss for cross-modal alignment, along with two reconstruction losses to retain core information of each modality. Evaluations on two clinically critical tasks, 48-hour in-hospital mortality and 24-hour phenotype classification, using the MIMIC-III database demonstrate the superiority of our method over existing approaches.

In this work, we explore modeling change points in time-series data using neural stochastic differential equations (neural SDEs). We propose a novel model formulation and training procedure based on the variational autoencoder (VAE) framework for modeling time-series as a neural SDE. Unlike existing algorithms training neural SDEs as VAEs, our proposed algorithm only necessitates a Gaussian prior of the initial state of the latent stochastic process, rather than a Wiener process prior on the entire latent stochastic process. We develop two methodologies for modeling and estimating change points in time-series data with distribution shifts. Our iterative algorithm alternates between updating neural SDE parameters and updating the change points based on either a maximum likelihood-based approach or a change point detection algorithm using the sequential likelihood ratio test. We provide a theoretical analysis of this proposed change point detection scheme. Finally, we present an empirical evaluation that demonstrates the expressive power of our proposed model, showing that it can effectively model both classical parametric SDEs and some real datasets with distribution shifts.

For data-constrained, complex and dynamic industrial environments, there is a critical need for transferable and multimodal methodologies to enhance anomaly detection and therefore, prevent costs associated with system failures. Typically, traditional PdM approaches are not transferable or multimodal. This work examines the use of Large Language Models (LLMs) for anomaly detection in complex and dynamic manufacturing systems. The research aims to improve the transferability of anomaly detection models by leveraging Large Language Models (LLMs) and seeks to validate the enhanced effectiveness of the proposed approach in data-sparse industrial applications. The research also seeks to enable more collaborative decision-making between the model and plant operators by allowing for the enriching of input series data with semantics. Additionally, the research aims to address the issue of concept drift in dynamic industrial settings by integrating an adaptability mechanism. The literature review examines the latest developments in LLM time series tasks alongside associated adaptive anomaly detection methods to establish a robust theoretical framework for the proposed architecture. This paper presents a novel model framework (AAD-LLM) that doesn't require any training or finetuning on the dataset it is applied to and is multimodal. Results suggest that anomaly detection can be converted into a "language" task to deliver effective, context-aware detection in data-constrained industrial applications. This work, therefore, contributes significantly to advancements in anomaly detection methodologies.

We consider determining change points in a time series of age-specific mortality and fertility curves observed over time. We propose two detection methods for identifying these change points. The first method uses a functional cumulative sum statistic to pinpoint the change point. The second method computes a univariate time series of integrated squared forecast errors after fitting a functional time-series model before applying a change-point detection method to the errors to determine the change point. Using Australian age-specific fertility and mortality data, we apply these methods to locate the change points and identify the optimal training period to achieve improved forecast accuracy.

23 pages, 3 figures, 4 tables

The time series theory is set in this work under the domain of general elliptically contoured distributions. The advent of a time series approach that is in accordance with the expected reality of dependence between errors, transfers the increasingly complex and difficult to handle correlation analysis into a discipline that models volatility from a new view of a likelihood based on dependent probabilistic samples. The equally important problem of model selection is strengthened, but at the same time criticized with the introduction of degrees of evidence of significant difference in the modified BIC criterion . The demanding scale of differentiation puts a well-known database in trouble by observing insignificant relevance between the hierarchical models most used in the theory of time series under independence, such as Arch, Garch, Tgarch and Egarch. For extreme cases where the probabilistic independence of the samples is exceptionally demonstrated by an expert, the article also proposes the theory of time series under elliptical models, but with the same demanding comparison of the degrees of evidence of differences of the modified BIC. The example studied under this approach also does not denote any advantage of the hierarchical models studied. Such a new perspective for a likelihood based on dependent probabilistic samples has arisen naturally in similar context in finance under the setting of multivector variate distributions.

Due to the global trend towards urbanization, people increasingly move to and live in cities that then continue to grow. Traffic forecasting plays an important role in the intelligent transportation systems of cities as well as in spatio-temporal data mining. State-of-the-art forecasting is achieved by deep-learning approaches due to their ability to contend with complex spatio-temporal dynamics. However, existing methods assume the input is fixed-topology road networks and static traffic time series. These assumptions fail to align with urbanization, where time series are collected continuously and road networks evolve over time. In such settings, deep-learning models require frequent re-initialization and re-training, imposing high computational costs. To enable much more efficient training without jeopardizing model accuracy, we propose the Topological Evolution-aware Framework (TEAM) for traffic forecasting that incorporates convolution and attention. This combination of mechanisms enables better adaptation to newly collected time series, while being able to maintain learned knowledge from old time series. TEAM features a continual learning module based on the Wasserstein metric that acts as a buffer that can identify the most stable and the most changing network nodes. Then, only data related to stable nodes is employed for re-training when consolidating a model. Further, only data of new nodes and their adjacent nodes as well as data pertaining to changing nodes are used to re-train the model. Empirical studies with two real-world traffic datasets offer evidence that TEAM is capable of much lower re-training costs than existing methods are, without jeopardizing forecasting accuracy.

16 pages. An extended version of "TEAM: Topological Evolution-aware Framework for Traffic Forecasting" accepted at PVLDB 2025

Deep neural networks (DNNs) are widely used models for investigating biological visual representations. However, existing DNNs are mostly designed to analyze neural responses to static images, relying on feedforward structures and lacking physiological neuronal mechanisms. There is limited insight into how the visual cortex represents natural movie stimuli that contain context-rich information. To address these problems, this work proposes the long-range feedback spiking network (LoRaFB-SNet), which mimics top-down connections between cortical regions and incorporates spike information processing mechanisms inherent to biological neurons. Taking into account the temporal dependence of representations under movie stimuli, we present Time-Series Representational Similarity Analysis (TSRSA) to measure the similarity between model representations and visual cortical representations of mice. LoRaFB-SNet exhibits the highest level of representational similarity, outperforming other well-known and leading alternatives across various experimental paradigms, especially when representing long movie stimuli. We further conduct experiments to quantify how temporal structures (dynamic information) and static textures (static information) of the movie stimuli influence representational similarity, suggesting that our model benefits from long-range feedback to encode context-dependent representations just like the brain. Altogether, LoRaFB-SNet is highly competent in capturing both dynamic and static representations of the mouse visual cortex and contributes to the understanding of movie processing mechanisms of the visual system. Our codes are available at https://github.com/Grasshlw/SNN-Neural-Similarity-Movie.

Transformers, renowned for their self-attention mechanism, have achieved state-of-the-art performance across various tasks in natural language processing, computer vision, time-series modeling, etc. However, one of the challenges with deep Transformer models is the oversmoothing problem, where representations across layers converge to indistinguishable values, leading to significant performance degradation. We interpret the original self-attention as a simple graph filter and redesign it from a graph signal processing (GSP) perspective. We propose a graph-filter-based self-attention (GFSA) to learn a general yet effective one, whose complexity, however, is slightly larger than that of the original self-attention mechanism. We demonstrate that GFSA improves the performance of Transformers in various fields, including computer vision, natural language processing, graph-level tasks, speech recognition, and code classification.

Accepted to NeurIPS 2024. Jeongwhan Choi and Hyowon Wi are co-first authors with equal contributions

Time Series Forecasting (TSF) is key functionality in numerous fields, including in finance, weather services, and energy management. While TSF methods are emerging these days, many of them require domain-specific data collection and model training and struggle with poor generalization performance on new domains. Foundation models aim to overcome this limitation. Pre-trained on large-scale language or time series data, they exhibit promising inferencing capabilities in new or unseen data. This has spurred a surge in new TSF foundation models. We propose a new benchmark, FoundTS, to enable thorough and fair evaluation and comparison of such models. FoundTS covers a variety of TSF foundation models, including those based on large language models and those pretrained on time series. Next, FoundTS supports different forecasting strategies, including zero-shot, few-shot, and full-shot, thereby facilitating more thorough evaluations. Finally, FoundTS offers a pipeline that standardizes evaluation processes such as dataset splitting, loading, normalization, and few-shot sampling, thereby facilitating fair evaluations. Building on this, we report on an extensive evaluation of TSF foundation models on a broad range of datasets from diverse domains and with different statistical characteristics. Specifically, we identify pros and cons and inherent limitations of existing foundation models, and we identify directions for future model design. We make our code and datasets available at https://anonymous.4open.science/r/FoundTS-C2B0.

Transformer-based architectures have achieved remarkable success in natural language processing and computer vision. However, their performance in multivariate long-term forecasting often lags behind simpler linear baselines. Previous studies have identified the traditional attention mechanism as a significant factor contributing to this limitation. To unlock the full potential of transformers for multivariate time series forecasting, I introduce \textbf{LSEAttention}, an approach designed to address entropy collapse and training instability commonly observed in transformer models. I validate the effectiveness of LSEAttention across various real-world multivariate time series datasets, demonstrating that it not only outperforms existing time series transformer models but also exceeds the performance of some state-of-the-art models on specific datasets.

7 pages with referencing, 1 figure, 3 tables

Convolutional Neural Networks (CNNs) are proven to be effective when data are homogeneous such as images, or when there is a relationship between consecutive data such as time series data. Although CNNs are not famous for tabular data, we show that we can use them in longitudinal data, where individuals' information is recorded over a period and therefore there is a relationship between them. This study considers the English Longitudinal Study of Ageing (ELSA) survey, conducted every two years. We use one-dimensional convolutional neural networks (1D-CNNs) to forecast mortality using socio-demographics, diseases, mobility impairment, Activities of Daily Living (ADLs), Instrumental Activities of Daily Living (IADLs), and lifestyle factors. As our dataset is highly imbalanced, we try different over and undersampling methods and find that over-representing the small class improves the results. We also try our model with different activation functions. Our results show that swish nonlinearity outperforms other functions.

Time series anomaly detection (TSAD) has become an essential component of large-scale cloud services and web systems because it can promptly identify anomalies, providing early warnings to prevent greater losses. Deep learning-based forecasting methods have become very popular in TSAD due to their powerful learning capabilities. However, accurate predictions don't necessarily lead to better anomaly detection. Due to the common occurrence of noise, i.e., local peaks and drops in time series, existing black-box learning methods can easily learn these unintended patterns, significantly affecting anomaly detection performance. Kolmogorov-Arnold Networks (KAN) offers a potential solution by decomposing complex temporal sequences into a combination of multiple univariate functions, making the training process more controllable. However, KAN optimizes univariate functions using spline functions, which are also susceptible to the influence of local anomalies. To address this issue, we present KAN-AD, which leverages the Fourier series to emphasize global temporal patterns, thereby mitigating the influence of local peaks and drops. KAN-AD improves both effectiveness and efficiency by transforming the existing black-box learning approach into learning the weights preceding univariate functions. Experimental results show that, compared to the current state-of-the-art, we achieved an accuracy increase of 15% while boosting inference speed by 55 times.

Recent studies have shown the ability of large language models to perform a variety of tasks, including time series forecasting. The flexible nature of these models allows them to be used for many applications. In this paper, we present a novel study of large language models used for the challenging task of time series anomaly detection. This problem entails two aspects novel for LLMs: the need for the model to identify part of the input sequence (or multiple parts) as anomalous; and the need for it to work with time series data rather than the traditional text input. We introduce sigllm, a framework for time series anomaly detection using large language models. Our framework includes a time-series-to-text conversion module, as well as end-to-end pipelines that prompt language models to perform time series anomaly detection. We investigate two paradigms for testing the abilities of large language models to perform the detection task. First, we present a prompt-based detection method that directly asks a language model to indicate which elements of the input are anomalies. Second, we leverage the forecasting capability of a large language model to guide the anomaly detection process. We evaluated our framework on 11 datasets spanning various sources and 10 pipelines. We show that the forecasting method significantly outperformed the prompting method in all 11 datasets with respect to the F1 score. Moreover, while large language models are capable of finding anomalies, state-of-the-art deep learning models are still superior in performance, achieving results 30% better than large language models.

This work is accepted by IEEE International Conference on Data Science and Advanced Analytics (DSAA 2024)

We study the problem of modeling and inference for spatio-temporal count processes. Our approach uses parsimonious parameterisations of multivariate autoregressive count time series models, including possible regression on covariates. We control the number of parameters by specifying spatial neighbourhood structures for possibly huge matrices that take into account spatio-temporal dependencies. This work is motivated by real data applications which call for suitable models. Extensive simulation studies show that our approach yields reliable estimators.

24 pages, 16 figures and 22 tables

Effective, reliable, and scalable development of machine learning (ML) solutions for structured electronic health record (EHR) data requires the ability to reliably generate high-quality baseline models for diverse supervised learning tasks in an efficient and performant manner. Historically, producing such baseline models has been a largely manual effort--individual researchers would need to decide on the particular featurization and tabularization processes to apply to their individual raw, longitudinal data; and then train a supervised model over those data to produce a baseline result to compare novel methods against, all for just one task and one dataset. In this work, powered by complementary advances in core data standardization through the MEDS framework, we dramatically simplify and accelerate this process of tabularizing irregularly sampled time-series data, providing researchers the ability to automatically and scalably featurize and tabularize their longitudinal EHR data across tens of thousands of individual features, hundreds of millions of clinical events, and diverse windowing horizons and aggregation strategies, all before ultimately leveraging these tabular data to automatically produce high-caliber XGBoost baselines in a highly computationally efficient manner. This system scales to dramatically larger datasets than tabularization tools currently available to the community and enables researchers with any MEDS format dataset to immediately begin producing reliable and performant baseline prediction results on various tasks, with minimal human effort required. This system will greatly enhance the reliability, reproducibility, and ease of development of powerful ML solutions for health problems across diverse datasets and clinical settings.

Imitation learning, e.g., diffusion policy, has been proven effective in various robotic manipulation tasks. However, extensive demonstrations are required for policy robustness and generalization. To reduce the demonstration reliance, we leverage spatial symmetry and propose ET-SEED, an efficient trajectory-level SE(3) equivariant diffusion model for generating action sequences in complex robot manipulation tasks. Further, previous equivariant diffusion models require the per-step equivariance in the Markov process, making it difficult to learn policy under such strong constraints. We theoretically extend equivariant Markov kernels and simplify the condition of equivariant diffusion process, thereby significantly improving training efficiency for trajectory-level SE(3) equivariant diffusion policy in an end-to-end manner. We evaluate ET-SEED on representative robotic manipulation tasks, involving rigid body, articulated and deformable object. Experiments demonstrate superior data efficiency and manipulation proficiency of our proposed method, as well as its ability to generalize to unseen configurations with only a few demonstrations. Website: https://et-seed.github.io/

Accept to CoRL 2024 Workshop on X-Embodiment Robot Learning

Robotic devices hold promise for aiding patients in orthopedic rehabilitation. However, current robotic-assisted physiotherapy methods struggle including biomechanical metrics in their control algorithms, crucial for safe and effective therapy. This paper introduces BATON, a Biomechanics-Aware Trajectory Optimization approach to robotic Navigation of human musculoskeletal loads. The method integrates a high-fidelity musculoskeletal model of the human shoulder into real-time control of robot-patient interaction during rotator cuff tendon rehabilitation. We extract skeletal dynamics and tendon loading information from an OpenSim shoulder model to solve an optimal control problem, generating strain-minimizing trajectories. Trajectories were realized on a healthy subject by an impedance-controlled robot while estimating the state of the subject's shoulder. Target poses were prescribed to design personalized rehabilitation across a wide range of shoulder motion avoiding high-strain areas. BATON was designed with real-time capabilities, enabling continuous trajectory replanning to address unforeseen variations in tendon strain, such as those from changing muscle activation of the subject.

13 pages, 9 figures, under review

Human trajectory modeling is essential for deciphering movement patterns and supporting advanced applications across various domains. However, existing methods are often tailored to specific tasks and regions, resulting in limitations related to task specificity, regional dependency, and data quality sensitivity. Addressing these challenges requires a universal human trajectory foundation model capable of generalizing and scaling across diverse tasks and geographic contexts. To this end, we propose UniTraj, a Universal human Trajectory foundation model that is task-adaptive, region-independent, and highly generalizable. To further enhance performance, we construct WorldTrace, the first large-scale, high-quality, globally distributed dataset sourced from open web platforms, encompassing 2.45 million trajectories with billions of points across 70 countries. Through multiple resampling and masking strategies designed for pre-training, UniTraj effectively overcomes geographic and task constraints, adapting to heterogeneous data quality. Extensive experiments across multiple trajectory analysis tasks and real-world datasets demonstrate that UniTraj consistently outperforms existing approaches in terms of scalability and adaptability. These results underscore the potential of UniTraj as a versatile, robust solution for a wide range of trajectory analysis applications, with WorldTrace serving as an ideal but non-exclusive foundation for training.

A flight trajectory defines how exactly a quadrocopter moves in the three-dimensional space from one position to another. Automatic flight trajectory planning faces challenges such as high computational effort and a lack of precision. Hence, when low computational effort or precise control is required, programming the flight route trajectory manually might be preferable. However, this requires in-depth knowledge of how to accurately plan flight trajectories in three-dimensional space. We propose planning quadrocopter flight trajectories manually using the Programming by Demonstration (PbD) approach -- simply drawing the trajectory in the three-dimensional space by hand. This simplifies the planning process and reduces the level of in-depth knowledge required. We implemented the approach in the context of the Quadcopter Lab at Ulm University. In order to evaluate our approach, we compare the precision and accuracy of the trajectories drawn by a user using our approach as well as the required time with those manually programmed using a domain specific language. The evaluation shows that the Drawjectory workflow is, on average, 78.7 seconds faster without a significant loss of precision, shown by an average deviation 6.67 cm.

Similarity search is a fundamental but expensive operator in querying trajectory data, due to its quadratic complexity of distance computation. To mitigate the computational burden for long trajectories, neural networks have been widely employed for similarity learning and each trajectory is encoded as a high-dimensional vector for similarity search with linear complexity. Given the sequential nature of trajectory data, previous efforts have been primarily devoted to the utilization of RNNs or Transformers. In this paper, we argue that the common practice of treating trajectory as sequential data results in excessive attention to capturing long-term global dependency between two sequences. Instead, our investigation reveals the pivotal role of local similarity, prompting a revisit of simple CNNs for trajectory similarity learning. We introduce ConvTraj, incorporating both 1D and 2D convolutions to capture sequential and geo-distribution features of trajectories, respectively. In addition, we conduct a series of theoretical analyses to justify the effectiveness of ConvTraj. Experimental results on four real-world large-scale datasets demonstrate that ConvTraj achieves state-of-the-art accuracy in trajectory similarity search. Owing to the simple network structure of ConvTraj, the training and inference speed on the Porto dataset with 1.6 million trajectories are increased by at least $240$x and $2.16$x, respectively. The source code and dataset can be found at \textit{\url{https://github.com/Proudc/ConvTraj}}.

We introduce NEOviz, an interactive visualization system designed to assist planetary defense experts in the visual analysis of the movements of near-Earth objects in the Solar System that might prove hazardous to Earth. Asteroids are often discovered using optical telescopes and their trajectories are calculated from images, resulting in an inherent asymmetric uncertainty in their position and velocity. Consequently, we typically cannot determine the exact trajectory of an asteroid, and an ensemble of trajectories must be generated to estimate an asteroid's movement over time. When propagating these ensembles over decades, it is challenging to visualize the varying paths and determine their potential impact on Earth, which could cause catastrophic damage. NEOviz equips experts with the necessary tools to effectively analyze the existing catalog of asteroid observations. In particular, we present a novel approach for visualizing the 3D uncertainty region through which an asteroid travels, while providing accurate spatial context in relation to system-critical infrastructure such as Earth, the Moon, and artificial satellites. Furthermore, we use NEOviz to visualize the divergence of asteroid trajectories, capturing high-variance events in an asteroid's orbital properties. For potential impactors, we combine the 3D visualization with an uncertainty-aware impact map to illustrate the potential risks to human populations. NEOviz was developed with continuous input from members of the planetary defense community through a participatory design process. It is exemplified in three real-world use cases and evaluated via expert feedback interviews.

This paper presents a framework for extracting georeferenced vehicle trajectories from high-altitude drone footage, addressing key challenges in urban traffic monitoring and limitations of traditional ground-based systems. We employ state-of-the-art computer vision and deep learning to create an end-to-end pipeline that enhances vehicle detection, tracking, and trajectory stabilization. Conducted in the Songdo International Business District, South Korea, the study used a multi-drone experiment over 20 intersections, capturing approximately 12TB of 4K video data over four days. We developed a novel track stabilization method that uses detected vehicle bounding boxes as exclusion masks during image registration, which, combined with advanced georeferencing techniques, accurately transforms vehicle coordinates into real-world geographical data. Additionally, our framework includes robust vehicle dimension estimation and detailed road segmentation for in-depth traffic analysis. The framework produced two high-quality datasets: the Songdo Traffic dataset, comprising nearly 1 million unique vehicle trajectories, and the Songdo Vision dataset, containing over 5,000 human-annotated frames with about 300,000 vehicle instances in four classes. Comparisons between drone-derived data and high-precision sensor data from an instrumented probe vehicle highlight the accuracy and consistency of our framework's extraction in dense urban settings. By publicly releasing these datasets and the pipeline source code, this work sets new benchmarks for data quality, reproducibility, and scalability in traffic research. Results demonstrate the potential of integrating drone technology with advanced computer vision for precise, cost-effective urban traffic monitoring, providing valuable resources for the research community to develop intelligent transportation systems and improve traffic management strategies.

Recently, a series of diffusion-aware distillation algorithms have emerged to alleviate the computational overhead associated with the multi-step inference process of Diffusion Models (DMs). Current distillation techniques often dichotomize into two distinct aspects: i) ODE Trajectory Preservation; and ii) ODE Trajectory Reformulation. However, these approaches suffer from severe performance degradation or domain shifts. To address these limitations, we propose Hyper-SD, a novel framework that synergistically amalgamates the advantages of ODE Trajectory Preservation and Reformulation, while maintaining near-lossless performance during step compression. Firstly, we introduce Trajectory Segmented Consistency Distillation to progressively perform consistent distillation within pre-defined time-step segments, which facilitates the preservation of the original ODE trajectory from a higher-order perspective. Secondly, we incorporate human feedback learning to boost the performance of the model in a low-step regime and mitigate the performance loss incurred by the distillation process. Thirdly, we integrate score distillation to further improve the low-step generation capability of the model and offer the first attempt to leverage a unified LoRA to support the inference process at all steps. Extensive experiments and user studies demonstrate that Hyper-SD achieves SOTA performance from 1 to 8 inference steps for both SDXL and SD1.5. For example, Hyper-SDXL surpasses SDXL-Lightning by +0.68 in CLIP Score and +0.51 in Aes Score in the 1-step inference.

Accepted by NeurIPS 2024 (Camera-Ready Version). Project Page: https://hyper-sd.github.io/

A data-driven approach based on unsupervised machine learning is proposed to infer the intrinsic dimensions $m^{\ast}$ of the high-dimensional trajectories of the Fermi-Pasta-Ulam-Tsingou (FPUT) model. Principal component analysis (PCA) is applied to trajectory data consisting of $n_s = 4,000,000$ datapoints, of the FPUT $\beta$ model with $N = 32$ coupled oscillators, revealing a critical relationship between $m^{\ast}$ and the model's nonlinear strength. For weak nonlinearities, $m^{\ast} \ll n$, where $n = 2N$. In contrast, for strong nonlinearities, $m^{\ast} \rightarrow n - 1$, consistently with the ergodic hypothesis. Furthermore, one of the potential limitations of PCA is addressed through an analysis with t-distributed stochastic neighbor embedding ($t$-SNE). Accordingly, we found strong evidence suggesting that the datapoints lie near or on a curved low-dimensional manifold for weak nonlinearities.

Navigating safely in dynamic human environments is crucial for mobile service robots, and social navigation is a key aspect of this process. In this paper, we proposed an integrative approach that combines motion prediction and trajectory planning to enable safe and socially-aware robot navigation. The main idea of the proposed method is to leverage the advantages of Socially Acceptable trajectory prediction and Timed Elastic Band (TEB) by incorporating human interactive information including position, orientation, and motion into the objective function of the TEB algorithms. In addition, we designed social constraints to ensure the safety of robot navigation. The proposed system is evaluated through physical simulation using both quantitative and qualitative metrics, demonstrating its superior performance in avoiding human and dynamic obstacles, thereby ensuring safe navigation. The implementations are open source at: \url{https://github.com/thanhnguyencanh/SGan-TEB.git}

In the 24th International Conference on Control, Automation, and Systems (ICCAS 2024), Jeju, Korea

Offline Reinforcement Learning (Offline RL) presents challenges of learning effective decision-making policies from static datasets without any online interactions. Data augmentation techniques, such as noise injection and data synthesizing, aim to improve Q-function approximation by smoothing the learned state-action region. However, these methods often fall short of directly improving the quality of offline datasets, leading to suboptimal results. In response, we introduce GTA, Generative Trajectory Augmentation, a novel generative data augmentation approach designed to enrich offline data by augmenting trajectories to be both high-rewarding and dynamically plausible. GTA applies a diffusion model within the data augmentation framework. GTA partially noises original trajectories and then denoises them with classifier-free guidance via conditioning on amplified return value. Our results show that GTA, as a general data augmentation strategy, enhances the performance of widely used offline RL algorithms across various tasks with unique challenges. Furthermore, we conduct a quality analysis of data augmented by GTA and demonstrate that GTA improves the quality of the data. Our code is available at https://github.com/Jaewoopudding/GTA

NeurIPS 2024. Previously accepted (Spotlight) to ICLR 2024 Workshop on Generative Models for Decision Making. Jaewoo Lee and Sujin Yun are equal contribution authors

This paper studies the generalization performance of iterates obtained by Gradient Descent (GD), Stochastic Gradient Descent (SGD) and their proximal variants in high-dimensional robust regression problems. The number of features is comparable to the sample size and errors may be heavy-tailed. We introduce estimators that precisely track the generalization error of the iterates along the trajectory of the iterative algorithm. These estimators are provably consistent under suitable conditions. The results are illustrated through several examples, including Huber regression, pseudo-Huber regression, and their penalized variants with non-smooth regularizer. We provide explicit generalization error estimates for iterates generated from GD and SGD, or from proximal SGD in the presence of a non-smooth regularizer. The proposed risk estimates serve as effective proxies for the actual generalization error, allowing us to determine the optimal stopping iteration that minimizes the generalization error. Extensive simulations confirm the effectiveness of the proposed generalization error estimates.

Camera-ready version of NeurIPS 2024 paper

A critical aspect of safe and efficient motion planning for autonomous vehicles (AVs) is to handle the complex and uncertain behavior of surrounding human-driven vehicles (HDVs). Despite intensive research on driver behavior prediction, existing approaches typically overlook the interactions between AVs and HDVs assuming that HDV trajectories are not affected by AV actions. To address this gap, we present a transformer-transfer learning-based interaction-aware trajectory predictor for safe motion planning of autonomous driving, focusing on a vehicle-to-vehicle (V2V) interaction scenario consisting of an AV and an HDV. Specifically, we construct a transformer-based interaction-aware trajectory predictor using widely available datasets of HDV trajectory data and further transfer the learned predictor using a small set of AV-HDV interaction data. Then, to better incorporate the proposed trajectory predictor into the motion planning module of AVs, we introduce an uncertainty quantification method to characterize the errors of the predictor, which are integrated into the path-planning process. Our experimental results demonstrate the value of explicitly considering interactions and handling uncertainties.

The paper [12] discussed two approaches for multitarget tracking (MTT): the generalized labeled multi-Bernoulli (GLMB) filter and three Poisson multi-Bernoulli mixture (PMBM) filters. The paper [13] discussed two frameworks for multitarget trajectory representation--labeled random finite set (LRFS) and set of trajectories (SoT)--and the merging of SoT and PMBM into trajectory PMBM (TPMBM) theory. This paper summarizes and augments the main findings of [12], [13]--specifcally, why SoT, PMBM, and TPMBM are physically and mathematically erroneous.

The abundance of vehicle trajectory data offers a new opportunity to compute driving routes between origins and destinations. Current graph-based routing pipelines, while effective, involve substantial costs in constructing, maintaining, and updating road network graphs to reflect real-time conditions. In this study, we propose a new trajectory-based routing paradigm that bypasses current workflows by directly utilizing raw trajectory data to compute efficient routes. Our method, named TrajRoute, uniquely "follows" historical trajectories from a source to a destination, constructing paths that reflect actual driver behavior and implicit preferences. To supplement areas with sparse trajectory data, the road network is also incorporated into TrajRoute's index, and tunable parameters are introduced to control the balance between road segments and trajectories, ensuring a unified and adaptable routing approach. We experimentally verify our approach by comparing it to an existing online routing service. Our results demonstrate that as the number of trajectories covering the road network increases, TrajRoute produces increasingly accurate travel time and route length estimates while gradually eliminating the need to downgrade to the road network. This highlights the potential of simpler, data-driven pipelines for routing, offering lower-maintenance alternatives to conventional systems.

Continuous-time trajectory representation has gained significant popularity in recent years, as it offers an elegant formulation that allows the fusion of a larger number of sensors and sensing modalities, overcoming limitations of traditional discrete-time frameworks. To bolster the adoption of the continuous-time paradigm, we propose a so-called Gaussian Process Trajectory Representation (GPTR) framework for continuous-time motion estimation (CTME) tasks. Our approach stands out by employing a third-order random jerk model, featuring closed-form expressions for both rotational and translational state derivatives. This model provides smooth, continuous trajectory representations that are crucial for precise estimation of complex motion. To support the wider robotics and computer vision communities, we have made the source code for GPTR available as a light-weight header-only library. This format was chosen for its ease of integration, allowing developers to incorporate GPTR into existing systems without needing extensive code modifications. Moreover, we also provide a set of optimization examples with LiDAR, camera, IMU, UWB factors, and closed-form analytical Jacobians under the proposed GP framework. Our experiments demonstrate the efficacy and efficiency of GP-based trajectory representation in various motion estimation tasks, and the examples can serve as the prototype to help researchers quickly develop future applications such as batch optimization, calibration, sensor fusion, trajectory planning, etc., with continuous-time trajectory representation. Our project is accessible at https://github.com/brytsknguyen/gptr .

The source code has been released. All feedbacks are welcome

This article introduces a new transcription, change point localization, and mesh refinement scheme for direct optimization-based solutions and for uniform approximation of optimal control trajectories associated with a class of nonlinear constrained optimal control problems (OCPs). The base transcription algorithm for which we establish the refinement algorithm is a direct multiple shooting technique -- QuITO v.2 (Quasi-Interpolation based Trajectory Optimization). The mesh refinement technique consists of two steps -- localization of certain irregular regions in an optimal control trajectory via wavelets, followed by a targeted $h$-refinement approach around such regions of irregularity. Theoretical approximation guarantees on uniform grids are presented for optimal controls with certain regularity properties, along with guarantees of localization of change points by wavelet transform. Numerical illustrations are provided for control profiles involving discontinuities to show the effectiveness of the localization and refinement strategy. We also announce, and make freely available, a new software package based on QuITO v.2 along with all its functionalities for completeness. The package is available at: https://github.com/chatterjee-d/QuITOv2.git.

We introduce SPOT, an object-centric imitation learning framework. The key idea is to capture each task by an object-centric representation, specifically the SE(3) object pose trajectory relative to the target. This approach decouples embodiment actions from sensory inputs, facilitating learning from various demonstration types, including both action-based and action-less human hand demonstrations, as well as cross-embodiment generalization. Additionally, object pose trajectories inherently capture planning constraints from demonstrations without the need for manually crafted rules. To guide the robot in executing the task, the object trajectory is used to condition a diffusion policy. We show improvement compared to prior work on RLBench simulated tasks. In real-world evaluation, using only eight demonstrations shot on an iPhone, our approach completed all tasks while fully complying with task constraints. Project page: https://nvlabs.github.io/object_centric_diffusion

We present RopeTP, a novel framework that combines Robust pose estimation with a diffusion Trajectory Prior to reconstruct global human motion from videos. At the heart of RopeTP is a hierarchical attention mechanism that significantly improves context awareness, which is essential for accurately inferring the posture of occluded body parts. This is achieved by exploiting the relationships with visible anatomical structures, enhancing the accuracy of local pose estimations. The improved robustness of these local estimations allows for the reconstruction of precise and stable global trajectories. Additionally, RopeTP incorporates a diffusion trajectory model that predicts realistic human motion from local pose sequences. This model ensures that the generated trajectories are not only consistent with observed local actions but also unfold naturally over time, thereby improving the realism and stability of 3D human motion reconstruction. Extensive experimental validation shows that RopeTP surpasses current methods on two benchmark datasets, particularly excelling in scenarios with occlusions. It also outperforms methods that rely on SLAM for initial camera estimates and extensive optimization, delivering more accurate and realistic trajectories.

Accepted by WACV 2025 (Round 1)

Pedestrian trajectory prediction is crucial for several applications such as robotics and self-driving vehicles. Significant progress has been made in the past decade thanks to the availability of pedestrian trajectory datasets, which enable trajectory prediction methods to learn from pedestrians' past movements and predict future trajectories. However, these datasets and methods typically assume that the observed trajectory sequence is complete, ignoring real-world issues such as sensor failure, occlusion, and limited fields of view that can result in missing values in observed trajectories. To address this challenge, we present TrajImpute, a pedestrian trajectory prediction dataset that simulates missing coordinates in the observed trajectory, enhancing real-world applicability. TrajImpute maintains a uniform distribution of missing data within the observed trajectories. In this work, we comprehensively examine several imputation methods to reconstruct the missing coordinates and benchmark them for imputing pedestrian trajectories. Furthermore, we provide a thorough analysis of recent trajectory prediction methods and evaluate the performance of these models on the imputed trajectories. Our experimental evaluation of the imputation and trajectory prediction methods offers several valuable insights. Our dataset provides a foundational resource for future research on imputation-aware pedestrian trajectory prediction, potentially accelerating the deployment of these methods in real-world applications. Publicly accessible links to the datasets and code files are available at https://github.com/Pranav-chib/TrajImpute.

Accepted at NeurIPS 2024

This paper proposes a new data-driven methodology for predicting intervals of post-fault voltage trajectories in power systems. We begin by introducing the Quantile Attention-Fourier Deep Operator Network (QAF-DeepONet), designed to capture the complex dynamics of voltage trajectories and reliably estimate quantiles of the target trajectory without any distributional assumptions. The proposed operator regression model maps the observed portion of the voltage trajectory to its unobserved post-fault trajectory. Our methodology employs a pre-training and fine-tuning process to address the challenge of limited data availability. To ensure data privacy in learning the pre-trained model, we use merging via federated learning with data from neighboring buses, enabling the model to learn the underlying voltage dynamics from such buses without directly sharing their data. After pre-training, we fine-tune the model with data from the target bus, allowing it to adapt to unique dynamics and operating conditions. Finally, we integrate conformal prediction into the fine-tuned model to ensure coverage guarantees for the predicted intervals. We evaluated the performance of the proposed methodology using the New England 39-bus test system considering detailed models of voltage and frequency controllers. Two metrics, Prediction Interval Coverage Probability (PICP) and Prediction Interval Normalized Average Width (PINAW), are used to numerically assess the model's performance in predicting intervals. The results show that the proposed approach offers practical and reliable uncertainty quantification in predicting the interval of post-fault voltage trajectories.

Motion forecasting is an essential task for autonomous driving, and utilizing information from infrastructure and other vehicles can enhance forecasting capabilities. Existing research mainly focuses on leveraging single-frame cooperative information to enhance the limited perception capability of the ego vehicle, while underutilizing the motion and interaction context of traffic participants observed from cooperative devices. In this paper, we propose a forecasting-oriented representation paradigm to utilize motion and interaction features from cooperative information. Specifically, we present V2X-Graph, a representative framework to achieve interpretable and end-to-end trajectory feature fusion for cooperative motion forecasting. V2X-Graph is evaluated on V2X-Seq in vehicle-to-infrastructure (V2I) scenarios. To further evaluate on vehicle-to-everything (V2X) scenario, we construct the first real-world V2X motion forecasting dataset V2X-Traj, which contains multiple autonomous vehicles and infrastructure in every scenario. Experimental results on both V2X-Seq and V2X-Traj show the advantage of our method. We hope both V2X-Graph and V2X-Traj will benefit the further development of cooperative motion forecasting. Find the project at https://github.com/AIR-THU/V2X-Graph.

Accepted by NeurIPS 2024

Popularity prediction for information cascades has significant applications across various domains, including opinion monitoring and advertising recommendations. While most existing methods consider this as a discrete problem, popularity actually evolves continuously, exhibiting rich dynamic properties such as change rates and growth patterns. In this paper, we argue that popularity trajectory prediction is more practical, as it aims to forecast the entire trajectory of how popularity unfolds over arbitrary future time. This approach offers insights into both instantaneous popularity and the underlying dynamic properties. However, traditional methods for popularity trajectory prediction primarily rely on specific diffusion mechanism assumptions, which may not align well with real-world dynamics and compromise their performance. To address these limitations, we propose NODEPT, a novel approach based on neural ordinary differential equations (ODEs) for popularity trajectory prediction. NODEPT models the continuous dynamics of the underlying diffusion system using neural ODEs. We first employ an encoder to initialize the latent state representations of information cascades, consisting of two representation learning modules that capture the co-evolution structural characteristics and temporal patterns of cascades from different perspectives. More importantly, we then introduce an ODE-based generative module that learns the dynamics of the diffusion system in the latent space. Finally, a decoder transforms the latent state into the prediction of the future popularity trajectory. Our experimental results on three real-world datasets demonstrate the superiority and rationality of the proposed NODEPT method.

The time complexity analysis in section 4.4 contains error; we overlooked the impact of the memory module

Model predictive control (MPC) has established itself as the primary methodology for constrained control, enabling general-purpose robot autonomy in diverse real-world scenarios. However, for most problems of interest, MPC relies on the recursive solution of highly non-convex trajectory optimization problems, leading to high computational complexity and strong dependency on initialization. In this work, we present a unified framework to combine the main strengths of optimization-based and learning-based methods for MPC. Our approach entails embedding high-capacity, transformer-based neural network models within the optimization process for trajectory generation, whereby the transformer provides a near-optimal initial guess, or target plan, to a non-convex optimization problem. Our experiments, performed in simulation and the real world onboard a free flyer platform, demonstrate the capabilities of our framework to improve MPC convergence and runtime. Compared to purely optimization-based approaches, results show that our approach can improve trajectory generation performance by up to 75%, reduce the number of solver iterations by up to 45%, and improve overall MPC runtime by 7x without loss in performance.

8 pages, 7 figures. Datasets, videos and code available at: https://transformermpc.github.io

In tasks aiming for long-term returns, planning becomes essential. We study generative modeling for planning with datasets repurposed from offline reinforcement learning. Specifically, we identify temporal consistency in the absence of step-wise rewards as one key technical challenge. We introduce the Latent Plan Transformer (LPT), a novel model that leverages a latent variable to connect a Transformer-based trajectory generator and the final return. LPT can be learned with maximum likelihood estimation on trajectory-return pairs. In learning, posterior sampling of the latent variable naturally integrates sub-trajectories to form a consistent abstraction despite the finite context. At test time, the latent variable is inferred from an expected return before policy execution, realizing the idea of planning as inference. Our experiments demonstrate that LPT can discover improved decisions from sub-optimal trajectories, achieving competitive performance across several benchmarks, including Gym-Mujoco, Franka Kitchen, Maze2D, and Connect Four. It exhibits capabilities in nuanced credit assignments, trajectory stitching, and adaptation to environmental contingencies. These results validate that latent variable inference can be a strong alternative to step-wise reward prompting.

This paper introduces DiffTORI, which utilizes Differentiable Trajectory Optimization as the policy representation to generate actions for deep Reinforcement and Imitation learning. Trajectory optimization is a powerful and widely used algorithm in control, parameterized by a cost and a dynamics function. The key to our approach is to leverage the recent progress in differentiable trajectory optimization, which enables computing the gradients of the loss with respect to the parameters of trajectory optimization. As a result, the cost and dynamics functions of trajectory optimization can be learned end-to-end. DiffTORI addresses the ``objective mismatch'' issue of prior model-based RL algorithms, as the dynamics model in DiffTORI is learned to directly maximize task performance by differentiating the policy gradient loss through the trajectory optimization process. We further benchmark DiffTORI for imitation learning on standard robotic manipulation task suites with high-dimensional sensory observations and compare our method to feed-forward policy classes as well as Energy-Based Models (EBM) and Diffusion. Across 15 model-based RL tasks and 35 imitation learning tasks with high-dimensional image and point cloud inputs, DiffTORI outperforms prior state-of-the-art methods in both domains.

NeurIPS 2024 (Spotlight)

This paper presents a novel reinforcement learning framework for trajectory tracking of unmanned aerial vehicles in cluttered environments using a dual-agent architecture. Traditional optimization methods for trajectory tracking face significant computational challenges and lack robustness in dynamic environments. Our approach employs deep reinforcement learning (RL) to overcome these limitations, leveraging 3D pointcloud data to perceive the environment without relying on memory-intensive obstacle representations like occupancy grids. The proposed system features two RL agents: one for predicting UAV velocities to follow a reference trajectory and another for managing collision avoidance in the presence of obstacles. This architecture ensures real-time performance and adaptability to uncertainties. We demonstrate the efficacy of our approach through simulated and real-world experiments, highlighting improvements over state-of-the-art RL and optimization-based methods. Additionally, a curriculum learning paradigm is employed to scale the algorithms to more complex environments, ensuring robust trajectory tracking and obstacle avoidance in both static and dynamic scenarios.

We present DisCo, a distributed algorithm for contact-rich, multi-robot tasks. DisCo is a distributed contact-implicit trajectory optimization algorithm, which allows a group of robots to optimize a time sequence of forces to objects and to their environment to accomplish tasks such as collaborative manipulation, robot team sports, and modular robot locomotion. We build our algorithm on a variant of the Alternating Direction Method of Multipliers (ADMM), where each robot computes its own contact forces and contact-switching events from a smaller single-robot, contact-implicit trajectory optimization problem, while cooperating with other robots through dual variables, enforcing constraints between robots. Each robot iterates between solving its local problem, and communicating over a wireless mesh network to enforce these consistency constraints with its neighbors, ultimately converging to a coordinated plan for the group. The local problems solved by each robot are significantly less challenging than a centralized problem with all robots' contact forces and switching events, improving the computational efficiency, while also preserving the privacy of some aspects of each robot's operation. We demonstrate the effectiveness of our algorithm in simulations of collaborative manipulation, multi-robot team sports scenarios, and in modular robot locomotion, where DisCo achieves $3$x higher success rates with a 2.5x to 5x faster computation time. Further, we provide results of hardware experiments on a modular truss robot, with three collaborating truss nodes planning individually while working together to produce a punctuated rolling-gate motion of the composite structure. Videos are available on the project page: https://disco-opt.github.io.

We present a novel approach for long-term human trajectory prediction in indoor human-centric environments, which is essential for long-horizon robot planning in these environments. State-of-the-art human trajectory prediction methods are limited by their focus on collision avoidance and short-term planning, and their inability to model complex interactions of humans with the environment. In contrast, our approach overcomes these limitations by predicting sequences of human interactions with the environment and using this information to guide trajectory predictions over a horizon of up to 60s. We leverage Large Language Models (LLMs) to predict interactions with the environment by conditioning the LLM prediction on rich contextual information about the scene. This information is given as a 3D Dynamic Scene Graph that encodes the geometry, semantics, and traversability of the environment into a hierarchical representation. We then ground these interaction sequences into multi-modal spatio-temporal distributions over human positions using a probabilistic approach based on continuous-time Markov Chains. To evaluate our approach, we introduce a new semi-synthetic dataset of long-term human trajectories in complex indoor environments, which also includes annotations of human-object interactions. We show in thorough experimental evaluations that our approach achieves a 54% lower average negative log-likelihood and a 26.5% lower Best-of-20 displacement error compared to the best non-privileged (i.e., evaluated in a zero-shot fashion on the dataset) baselines for a time horizon of 60s.

8 pages, 6 figures. Accepted at IEEE Robotics and Automation Letters (RA-L). Code released at: https://github.com/MIT-SPARK/LP2

Real-world data deviating from the independent and identically distributed (i.i.d.) assumption of in-distribution training data poses security threats to deep networks, thus advancing out-of-distribution (OOD) detection algorithms. Detection methods in generative language models (GLMs) mainly focus on uncertainty estimation and embedding distance measurement, with the latter proven to be most effective in traditional linguistic tasks like summarization and translation. However, another complex generative scenario mathematical reasoning poses significant challenges to embedding-based methods due to its high-density feature of output spaces, but this feature causes larger discrepancies in the embedding shift trajectory between different samples in latent spaces. Hence, we propose a trajectory-based method TV score, which uses trajectory volatility for OOD detection in mathematical reasoning. Experiments show that our method outperforms all traditional algorithms on GLMs under mathematical reasoning scenarios and can be extended to more applications with high-density features in output spaces, such as multiple-choice questions.

Accepted by NeurIPS 2024

Hybrid dynamical systems pose significant challenges for effective planning and control, especially when additional constraints such as obstacle avoidance, state boundaries, and actuation limits are present. In this letter, we extend the recently proposed Hybrid iLQR method [1] to handle state and input constraints within an indirect optimization framework, aiming to preserve computational efficiency and ensure dynamic feasibility. Specifically, we incorporate two constraint handling mechanisms into the Hybrid iLQR: Discrete Barrier State and Augmented Lagrangian methods. Comprehensive simulations across various operational situations are conducted to evaluate and compare the performance of these extended methods in terms of convergence and their ability to handle infeasible starting trajectories. Results indicate that while the Discrete Barrier State approach is more computationally efficient, the Augmented Lagrangian method outperforms it in complex and real-world scenarios with infeasible initial trajectories.

This paper presents a hybrid trajectory optimization method designed to generate collision-free, smooth trajectories for autonomous mobile robots. By combining sampling-based Model Predictive Path Integral (MPPI) control with gradient-based Interior-Point Differential Dynamic Programming (IPDDP), we leverage their respective strengths in exploration and smoothing. The proposed method, MPPI-IPDDP, involves three steps: First, MPPI control is used to generate a coarse trajectory. Second, a collision-free convex corridor is constructed. Third, IPDDP is applied to smooth the coarse trajectory, utilizing the collision-free corridor from the second step. To demonstrate the effectiveness of our approach, we apply the proposed algorithm to trajectory optimization for differential-drive wheeled mobile robots and point-mass quadrotors. In comparisons with other MPPI variants and continuous optimization-based solvers, our method shows superior performance in terms of computational robustness and trajectory smoothness. Code: https://github.com/i-ASL/mppi-ipddp Video: https://youtu.be/-oUAt5sd9Bk

As AI agents generate increasingly sophisticated behaviors, manually encoding human preferences to guide these agents becomes more challenging. To address this, it has been suggested that agents instead learn preferences from human choice data. This approach requires a model of choice behavior that the agent can use to interpret the data. For choices between partial trajectories of states and actions, previous models assume choice probabilities to be determined by the partial return or the cumulative advantage. We consider an alternative model based instead on the bootstrapped return, which adds to the partial return an estimate of the future return. Benefits of the bootstrapped return model stem from its treatment of human beliefs. Unlike partial return, choices based on bootstrapped return reflect human beliefs about the environment. Further, while recovering the reward function from choices based on cumulative advantage requires that those beliefs are correct, doing so from choices based on bootstrapped return does not. To motivate the bootstrapped return model, we formulate axioms and prove an Alignment Theorem. This result formalizes how, for a general class of human preferences, such models are able to disentangle goals from beliefs. This ensures recovery of an aligned reward function when learning from choices based on bootstrapped return. The bootstrapped return model also affords greater robustness to choice behavior. Even when choices are based on partial return, learning via a bootstrapped return model recovers an aligned reward function. The same holds with choices based on the cumulative advantage if the human and the agent both adhere to correct and consistent beliefs about the environment. On the other hand, if choices are based on bootstrapped return, learning via partial return or cumulative advantage models does not generally produce an aligned reward function.

Generating overtaking trajectories in high-speed scenarios presents significant challenges and is typically addressed through hierarchical planning methods. However, this method has two primary drawbacks. First, heuristic algorithms can only provide a single initial solution, which may lead to local optima and consequently diminish the quality of the solution. Second, the time efficiency of trajectory refinement based on numerical optimization is insufficient. To overcome these limitations, this paper proposes an overtaking trajectory planning framework based on spatio-temporal topology and reachable set analysis (SROP), to improve trajectory quality and time efficiency. Specifically, this paper introduces topological classes to describe trajectories representing different overtaking behaviors, which support the spatio-temporal topological search method employed by the upper-layer planner to identify diverse initial paths. This approach helps prevent getting stuck in local optima, enhancing the overall solution quality by considering multiple initial solutions from distinct topologies. Moreover, the reachable set method is integrated into the lower-layer planner for parallel trajectory evaluation. This method enhances planning efficiency by decoupling vehicle model constraints from the optimization process, enabling parallel computation while ensuring control feasibility. Simulation results show that the proposed method improves the smoothness of generated trajectories by 66.8% compared to state-of-the-art methods, highlighting its effectiveness in enhancing trajectory quality. Additionally, this method reduces computation time by 62.9%, demonstrating its efficiency.

The R package trajmsm provides functions designed to simplify the estimation of the parameters of a model combining latent class growth analysis (LCGA), a trajectory analysis technique, and marginal structural models (MSMs) called LCGA-MSM. LCGA summarizes similar patterns of change over time into a few distinct categories called trajectory groups, which are then included as "treatments" in the MSM. MSMs are a class of causal models that correctly handle treatment-confounder feedback. The parameters of LCGA-MSMs can be consistently estimated using different estimators, such as inverse probability weighting (IPW), g-computation, and pooled longitudinal targeted maximum likelihood estimation (pooled LTMLE). These three estimators of the parameters of LCGA-MSMs are currently implemented in our package. In the context of a time-dependent outcome, we previously proposed a combination of LCGA and history-restricted MSMs (LCGA-HRMSMs). Our package provides additional functions to estimate the parameters of such models. Version 0.1.3 of the package is currently available on CRAN.

19 pages, 13 tables, 3 figures

Humanoid robots are designed to perform diverse loco-manipulation tasks. However, they face challenges due to their high-dimensional and unstable dynamics, as well as the complex contact-rich nature of the tasks. Model-based optimal control methods offer precise and systematic control but are limited by high computational complexity and accurate contact sensing. On the other hand, reinforcement learning (RL) provides robustness and handles high-dimensional spaces but suffers from inefficient learning, unnatural motion, and sim-to-real gaps. To address these challenges, we introduce Opt2Skill, an end-to-end pipeline that combines model-based trajectory optimization with RL to achieve robust whole-body loco-manipulation. We generate reference motions for the Digit humanoid robot using differential dynamic programming (DDP) and train RL policies to track these trajectories. Our results demonstrate that Opt2Skill outperforms pure RL methods in both training efficiency and task performance, with optimal trajectories that account for torque limits enhancing trajectory tracking. We successfully transfer our approach to real-world applications.

Patients who are undergoing physical rehabilitation, benefit from feedback that follows from reliable assessment of their cumulative performance attained at a given time. In this paper, we provide a method for the learning of the recovery trajectory of an individual patient, as they undertake exercises as part of their physical therapy towards recovery of their loss of movement ability, following a critical illness. The difference between the Movement Recovery Scores (MRSs) attained by a patient, when undertaking a given exercise routine on successive instances, is given by a statistical distance/divergence between the (posterior) probabilities of random graphs that are Bayesianly learnt using time series data on locations of 20 of the patient's joints, recorded on an e-platform as the patient exercises. This allows for the computation of the MRS on every occasion the patient undertakes this exercise, using which, the recovery trajectory is drawn. We learn each graph as a Random Geometric Graph drawn in a probabilistic metric space, and identify the closed-form marginal posterior of any edge of the graph, given the correlation structure of the multivariate time series data on joint locations. On the basis of our recovery learning, we offer recommendations on the optimal exercise routines for patients with given level of mobility impairment.

Hamiltonian Monte-Carlo (HMC) and its auto-tuned variant, the No U-Turn Sampler (NUTS) can struggle to accurately sample distributions with complex geometries, e.g., varying curvature, due to their constant step size for leapfrog integration and fixed mass matrix. In this work, we develop a strategy to locally adapt the step size parameter of HMC at every iteration by evaluating a low-rank approximation of the local Hessian and estimating its largest eigenvalue. We combine it with a strategy to similarly adapt the trajectory length by monitoring the no U-turn condition, resulting in an adaptive sampler, ATLAS: adapting trajectory length and step-size. We further use a delayed rejection framework for making multiple proposals that improves the computational efficiency of ATLAS, and develop an approach for automatically tuning its hyperparameters during warmup. We compare ATLAS with state-of-the-art samplers like NUTS on a suite of synthetic and real world examples, and show that i) unlike NUTS, ATLAS is able to accurately sample difficult distributions with complex geometries, ii) it is computationally competitive to NUTS for simpler distributions, and iii) it is more robust to the tuning of hyperparamters.

Code available at https://github.com/modichirag/AtlasSampler

Modeling stochastic and irregularly sampled time series is a challenging problem found in a wide range of applications, especially in medicine. Neural stochastic differential equations (Neural SDEs) are an attractive modeling technique for this problem, which parameterize the drift and diffusion terms of an SDE with neural networks. However, current algorithms for training Neural SDEs require backpropagation through the SDE dynamics, greatly limiting their scalability and stability. To address this, we propose Trajectory Flow Matching (TFM), which trains a Neural SDE in a simulation-free manner, bypassing backpropagation through the dynamics. TFM leverages the flow matching technique from generative modeling to model time series. In this work we first establish necessary conditions for TFM to learn time series data. Next, we present a reparameterization trick which improves training stability. Finally, we adapt TFM to the clinical time series setting, demonstrating improved performance on three clinical time series datasets both in terms of absolute performance and uncertainty prediction.

NeurIPS 2024 Spotlight

Deep reinforcement learning (DRL) is emerging as a promising method for adaptive robotic motion and complex task automation, effectively addressing the limitations of traditional control methods. However, ensuring safety throughout both the learning process and policy deployment remains a key challenge due to the risky exploration inherent in DRL, as well as the discrete nature of actions taken at intervals. These discontinuities, despite being part of a continuous action space, can lead to abrupt changes between successive actions, causing instability and unsafe intermediate states. To address these challenges, this paper proposes an integrated framework that combines DRL with a jerk-bounded trajectory generator (JBTG) and a robust low-level control strategy, significantly enhancing the safety, stability, and reliability of robotic manipulators. The low-level controller ensures the precise execution of DRL-generated commands, while the JBTG refines these motions to produce smooth, continuous trajectories that prevent abrupt or unsafe actions. The framework also includes pre-calculated safe velocity zones for smooth braking, preventing joint limit violations and ensuring compliance with kinematic constraints. This approach not only guarantees the robustness and safety of the robotic system but also optimizes motion control, making it suitable for practical applications. The effectiveness of the proposed framework is demonstrated through its application to a highly complex heavy-duty manipulator.

This paper has been submitted to the IEEE for potential publication

Dynamical complex systems composed of interactive heterogeneous agents are prevalent in the world, including urban traffic systems and social networks. Modeling the interactions among agents is the key to understanding and predicting the dynamics of the complex system, e.g., predicting the trajectories of traffic participants in the city. Compared with interaction modeling in homogeneous systems such as pedestrians in a crowded scene, heterogeneous interaction modeling is less explored. Worse still, the error accumulation problem becomes more severe since the interactions are more complex. To tackle the two problems, this paper proposes heterogeneous interaction modeling with reduced accumulated error for multi-agent trajectory prediction. Based on the historical trajectories, our method infers the dynamic interaction graphs among agents, featured by directed interacting relations and interacting effects. A heterogeneous attention mechanism is defined on the interaction graphs for aggregating the influence from heterogeneous neighbors to the target agent. To alleviate the error accumulation problem, this paper analyzes the error sources from the spatial and temporal perspectives, and proposes to introduce the graph entropy and the mixup training strategy for reducing the two types of errors respectively. Our method is examined on three real-world datasets containing heterogeneous agents, and the experimental results validate the superiority of our method.

20 pages, accepted by IEEE TNNLS

Trajectory modeling, which includes research on trajectory data pattern mining and future prediction, has widespread applications in areas such as life services, urban transportation, and public administration. Numerous methods have been proposed to address specific problems within trajectory modelling. However, due to the heterogeneity of data and the diversity of trajectory tasks, achieving unified trajectory modelling remains an important yet challenging task. In this paper, we propose TrajAgent, a large language model-based agentic framework, to unify various trajectory modelling tasks. In TrajAgent, we first develop UniEnv, an execution environment with a unified data and model interface, to support the execution and training of various models. Building on UniEnv, we introduce TAgent, an agentic workflow designed for automatic trajectory modelling across various trajectory tasks. Specifically, we design AutOpt, a systematic optimization module within TAgent, to further improve the performance of the integrated model. With diverse trajectory tasks input in natural language, TrajAgent automatically generates competitive results via training and executing appropriate models. Extensive experiments on four tasks using four real-world datasets demonstrate the effectiveness of TrajAgent in unified trajectory modelling, achieving an average performance improvement of 15.43% over baseline methods.

12 pages; the code will be openly accessible at: https://github.com/tsinghua-fib-lab/TrajAgent

Transformer-based trajectory optimization methods have demonstrated exceptional performance in offline Reinforcement Learning (offline RL). Yet, it poses challenges due to substantial parameter size and limited scalability, which is particularly critical in sequential decision-making scenarios where resources are constrained such as in robots and drones with limited computational power. Mamba, a promising new linear-time sequence model, offers performance on par with transformers while delivering substantially fewer parameters on long sequences. As it remains unclear whether Mamba is compatible with trajectory optimization, this work aims to conduct comprehensive experiments to explore the potential of Decision Mamba (dubbed DeMa) in offline RL from the aspect of data structures and essential components with the following insights: (1) Long sequences impose a significant computational burden without contributing to performance improvements since DeMa's focus on sequences diminishes approximately exponentially. Consequently, we introduce a Transformer-like DeMa as opposed to an RNN-like DeMa. (2) For the components of DeMa, we identify the hidden attention mechanism as a critical factor in its success, which can also work well with other residual structures and does not require position embedding. Extensive evaluations demonstrate that our specially designed DeMa is compatible with trajectory optimization and surpasses previous methods, outperforming Decision Transformer (DT) with higher performance while using 30\% fewer parameters in Atari, and exceeding DT with only a quarter of the parameters in MuJoCo.

Zero-shot in-context learning (ZS-ICL) aims to conduct in-context learning (ICL) without using human-annotated demonstrations. Most ZS-ICL methods use large language models (LLMs) to generate (input, label) pairs as pseudo-demonstrations and leverage historical pseudo-demonstrations to help solve the current problem. They assume that problems are from the same task and traverse them in a random order. However, in real-world scenarios, problems usually come from diverse tasks, and only a few belong to the same task. The random traversing order may generate unreliable pseudo-demonstrations and lead to error accumulation. To address this problem, we reformulate ZS-ICL as a planning problem and propose a Demonstration-aware Monte Carlo Tree Search (MCTS) approach (DAWN-ICL), which leverages MCTS to strategically plan the problem-solving trajectories for ZS-ICL. In addition, to achieve effective and efficient Q value estimation, we propose a novel demonstration-aware Q-value function and use it to enhance the selection phase and accelerate the expansion and simulation phases in MCTS. Extensive experiments demonstrate the effectiveness and efficiency of DAWN-ICL on in-domain and cross-domain scenarios, and it even outperforms ICL using human-annotated labels. The code is available at https://github.com/RUCAIBox/MCTS4ZSICL.

Analyzing and forecasting trajectories of agents like pedestrians plays a pivotal role for embodied intelligent applications. The inherent indeterminacy of human behavior and complex social interaction among a rich variety of agents make this task more challenging than common time-series forecasting. In this letter, we aim to explore a distinct formulation for multi-agent trajectory prediction framework. Specifically, we proposed a patching-based temporal feature extraction module and a graph-based social feature extraction module, enabling effective feature extraction and cross-scenario generalization. Moreover, we reassess the role of social interaction and present a novel method based on explicit modality modulation to integrate temporal and social features, thereby constructing an efficient single-stage inference pipeline. Results on public benchmark datasets demonstrate the superior performance of our model compared with the state-of-the-art methods. The code is available at: github.com/TIB-K330/pmm-net.

Trajectory anomaly detection is crucial for effective decision-making in urban and human mobility management. Existing methods of trajectory anomaly detection generally focus on training a trajectory generative model and evaluating the likelihood of reconstructing a given trajectory. However, previous work often lacks important contextual information on the trajectory, such as the agent's information (e.g., agent ID) or geographic information (e.g., Points of Interest (POI)), which could provide additional information on accurately capturing anomalous behaviors. To fill this gap, we propose a context-aware anomaly detection approach that models contextual information related to trajectories. The proposed method is based on a trajectory reconstruction framework guided by contextual factors such as agent ID and contextual POI embedding. The injection of contextual information aims to improve the performance of anomaly detection. We conducted experiments in two cities and demonstrated that the proposed approach significantly outperformed existing methods by effectively modeling contextual information. Overall, this paper paves a new direction for advancing trajectory anomaly detection.

Federated learning heavily relies on distributed gradient descent techniques. In the situation where gradient information is not available, the gradients need to be estimated from zeroth-order information, which typically involves computing finite-differences along isotropic random directions. This method suffers from high estimation errors, as the geometric features of the objective landscape may be overlooked during the isotropic sampling. In this work, we propose a non-isotropic sampling method to improve the gradient estimation procedure. Gradients in our method are estimated in a subspace spanned by historical trajectories of solutions, aiming to encourage the exploration of promising regions and hence improve the convergence. The proposed method uses a covariance matrix for sampling which is a convex combination of two parts. The first part is a thin projection matrix containing the basis of the subspace which is designed to improve the exploitation ability. The second part is the historical trajectories. We implement this method in zeroth-order federated settings, and show that the convergence rate aligns with existing ones while introducing no significant overheads in communication or local computation. The effectiveness of our proposal is verified on several numerical experiments in comparison to several commonly-used zeroth-order federated optimization algorithms.

This paper tackles the challenge of real-time 3D trajectory prediction for UAVs, which is critical for applications such as aerial surveillance and defense. Existing prediction models that rely primarily on position data struggle with accuracy, especially when UAV movements fall outside the position domain used in training. Our research identifies a gap in utilizing velocity estimates, first-order dynamics, to better capture the dynamics and enhance prediction accuracy and generalizability in any position domain. To bridge this gap, we propose a new trajectory prediction method using Gated Recurrent Units (GRUs) within sequence-based neural networks. Unlike traditional methods that rely on RNNs or transformers, this approach forecasts future velocities and positions based on historical velocity data instead of positions. This is designed to enhance prediction accuracy and scalability, overcoming challenges faced by conventional models in handling complex UAV dynamics. The methodology employs both synthetic and real-world 3D UAV trajectory data, capturing a wide range of flight patterns, speeds, and agility. Synthetic data is generated using the Gazebo simulator and PX4 Autopilot, while real-world data comes from the UZH-FPV and Mid-Air drone racing datasets. The GRU-based models significantly outperform state-of-the-art RNN approaches, with a mean square error (MSE) as low as 2 x 10^-8. Overall, our findings confirm the effectiveness of incorporating velocity data in improving the accuracy of UAV trajectory predictions across both synthetic and real-world scenarios, in and out of position data distributions. Finally, we open-source our 5000 trajectories dataset and a ROS 2 package to facilitate the integration with existing ROS-based UAV systems.

This paper presents a mathematical model for determining the movement of the bearing in an internal gear pump. The paper also performs simulation calculations to find the movement trajectory of the shaft with the given input data.

in Vietnamese language

CAPTCHAs protect against resource misuse and data theft by distinguishing human activity from automated bots. Advances in machine learning have made traditional image and text-based CAPTCHAs vulnerable to attacks, leading modern CAPTCHAs, such as GeeTest and Akamai, to incorporate behavioral analysis like mouse trajectory detection. Existing bypass techniques struggle to fully mimic human behavior, making it difficult to evaluate the effectiveness of anti-bot measures. To address this, we propose a diffusion model-based mouse trajectory generation framework (DMTG), which controls trajectory complexity and produces realistic human-like mouse movements. DMTG also provides white-box and black-box testing methods to assess its ability to bypass CAPTCHA systems. In experiments, DMTG reduces bot detection accuracy by 4.75%-9.73% compared to other models. Additionally, it mimics physical human behaviors, such as slow initiation and directional force differences, demonstrating improved performance in both simulation and real-world CAPTCHA scenarios.

Metal additive manufacturing (AM) opens the possibility for spatial control of as-fabricated microstructure and properties. However, since the solid state diffusional transformations that drive microstructure outcomes are governed by nonlinear ODEs in terms of temperature, which is itself governed by PDEs over the entire part domain, solving for the system inputs needed to achieve desired microstructure distributions has proven difficult. In this work, we present a trajectory optimization approach for spatial control of microstructure in metal AM, which we demonstrate by controlling the hardness of a low-alloy steel in electron beam powder bed fusion (EB-PBF). To this end, we present models for thermal and microstructural dynamics. Next, we use experimental data to identify the parameters of the microstructure transformation dynamics. We then pose spatial microstructure control as a finite-horizon optimal control problem. The optimal power field trajectory is computed using an augmented Lagrangian differential dynamic programming (AL-DDP) method with GPU acceleration. The resulting time-varying power fields are then realized on an EB-PBF machine through an approximation scheme. Measurements of the resultant hardness shows that the optimized power field trajectory is able to closely produce the desired hardness distribution.

This paper introduces LeTO, a method for learning constrained visuomotor policy with differentiable trajectory optimization. Our approach integrates a differentiable optimization layer into the neural network. By formulating the optimization layer as a trajectory optimization problem, we enable the model to end-to-end generate actions in a safe and constraint-controlled fashion without extra modules. Our method allows for the introduction of constraint information during the training process, thereby balancing the training objectives of satisfying constraints, smoothing the trajectories, and minimizing errors with demonstrations. This ``gray box" method marries optimization-based safety and interpretability with powerful representational abilities of neural networks. We quantitatively evaluate LeTO in simulation and in the real robot. The results demonstrate that LeTO performs well in both simulated and real-world tasks. In addition, it is capable of generating trajectories that are less uncertain, higher quality, and smoother compared to existing imitation learning methods. Therefore, it is shown that LeTO provides a practical example of how to achieve the integration of neural networks with trajectory optimization. We release our code at https://github.com/ZhengtongXu/LeTO.

Existing reconstruction-based novel view synthesis methods for driving scenes focus on synthesizing camera views along the recorded trajectory of the ego vehicle. Their image rendering performance will severely degrade on viewpoints falling out of the recorded trajectory, where camera rays are untrained. We propose FreeVS, a novel fully generative approach that can synthesize camera views on free new trajectories in real driving scenes. To control the generation results to be 3D consistent with the real scenes and accurate in viewpoint pose, we propose the pseudo-image representation of view priors to control the generation process. Viewpoint transformation simulation is applied on pseudo-images to simulate camera movement in each direction. Once trained, FreeVS can be applied to any validation sequences without reconstruction process and synthesis views on novel trajectories. Moreover, we propose two new challenging benchmarks tailored to driving scenes, which are novel camera synthesis and novel trajectory synthesis, emphasizing the freedom of viewpoints. Given that no ground truth images are available on novel trajectories, we also propose to evaluate the consistency of images synthesized on novel trajectories with 3D perception models. Experiments on the Waymo Open Dataset show that FreeVS has a strong image synthesis performance on both the recorded trajectories and novel trajectories. Project Page: https://freevs24.github.io/

Project Page: https://freevs24.github.io/

A thorough understanding of the interaction between the target agent and surrounding agents is a prerequisite for accurate trajectory prediction. Although many methods have been explored, they all assign correlation coefficients to surrounding agents in a purely learning-based manner. In this study, we present ASPILin, which manually selects interacting agents and calculates their correlations instead of attention scores. Surprisingly, these simple modifications can significantly improve prediction performance and substantially reduce computational costs. Additionally, ASPILin models the interacting agents at each past time step separately, rather than only modeling the interacting agents at the current time step. This clarifies the causal chain of the target agent's historical trajectory and helps the model better understand dynamic interactions. We intentionally simplified our model in other aspects, such as map encoding. Remarkably, experiments conducted on the INTERACTION, highD, and CitySim datasets demonstrate that our method is efficient and straightforward, outperforming other state-of-the-art methods.

code:https://github.com/kkk00714/ASPILin

Understanding trajectories in multi-agent scenarios requires addressing various tasks, including predicting future movements, imputing missing observations, inferring the status of unseen agents, and classifying different global states. Traditional data-driven approaches often handle these tasks separately with specialized models. We introduce TranSPORTmer, a unified transformer-based framework capable of addressing all these tasks, showcasing its application to the intricate dynamics of multi-agent sports scenarios like soccer and basketball. Using Set Attention Blocks, TranSPORTmer effectively captures temporal dynamics and social interactions in an equivariant manner. The model's tasks are guided by an input mask that conceals missing or yet-to-be-predicted observations. Additionally, we introduce a CLS extra agent to classify states along soccer trajectories, including passes, possessions, uncontrolled states, and out-of-play intervals, contributing to an enhancement in modeling trajectories. Evaluations on soccer and basketball datasets show that TranSPORTmer outperforms state-of-the-art task-specific models in player forecasting, player forecasting-imputation, ball inference, and ball imputation. https://youtu.be/8VtSRm8oGoE

Accepted to ACCV 2024

Accurate trajectory forecasting is crucial for the performance of various systems, such as advanced driver-assistance systems and self-driving vehicles. These forecasts allow to anticipate events leading to collisions and, therefore, to mitigate them. Deep Neural Networks have excelled in motion forecasting, but issues like overconfidence and uncertainty quantification persist. Deep Ensembles address these concerns, yet applying them to multimodal distributions remains challenging. In this paper, we propose a novel approach named Hierarchical Light Transformer Ensembles (HLT-Ens), aimed at efficiently training an ensemble of Transformer architectures using a novel hierarchical loss function. HLT-Ens leverages grouped fully connected layers, inspired by grouped convolution techniques, to capture multimodal distributions, effectively. Through extensive experimentation, we demonstrate that HLT-Ens achieves state-of-the-art performance levels, offering a promising avenue for improving trajectory forecasting techniques.

acknowledgement added

Humans can perform various combinations of physical skills without having to relearn skills from scratch every single time. For example, we can swing a bat when walking without having to re-learn such a policy from scratch by composing the individual skills of walking and bat swinging. Enabling robots to combine or compose skills is essential so they can learn novel skills and tasks faster with fewer real world samples. To this end, we propose a novel compositional approach called DSE- Diffusion Score Equilibrium that enables few-shot learning for novel skills by utilizing a combination of base policy priors. Our method is based on probabilistically composing diffusion policies to better model the few-shot demonstration data-distribution than any individual policy. Our goal here is to learn robot motions few-shot and not necessarily goal oriented trajectories. Unfortunately we lack a general purpose metric to evaluate the error between a skill or motion and the provided demonstrations. Hence, we propose a probabilistic measure - Maximum Mean Discrepancy on the Forward Kinematics Kernel (MMD-FK), that is task and action space agnostic. By using our few-shot learning approach DSE, we show that we are able to achieve a reduction of over 30% in MMD-FK across skills and number of demonstrations. Moreover, we show the utility of our approach through real world experiments by teaching novel trajectories to a robot in 5 demonstrations.

6(+1) pages, 6 figures

Scene reconstruction from casually captured videos has wide applications in real-world scenarios. With recent advancements in differentiable rendering techniques, several methods have attempted to simultaneously optimize scene representations (NeRF or 3DGS) and camera poses. Despite recent progress, existing methods relying on traditional camera input tend to fail in high-speed (or equivalently low-frame-rate) scenarios. Event cameras, inspired by biological vision, record pixel-wise intensity changes asynchronously with high temporal resolution, providing valuable scene and motion information in blind inter-frame intervals. In this paper, we introduce the event camera to aid scene construction from a casually captured video for the first time, and propose Event-Aided Free-Trajectory 3DGS, called EF-3DGS, which seamlessly integrates the advantages of event cameras into 3DGS through three key components. First, we leverage the Event Generation Model (EGM) to fuse events and frames, supervising the rendered views observed by the event stream. Second, we adopt the Contrast Maximization (CMax) framework in a piece-wise manner to extract motion information by maximizing the contrast of the Image of Warped Events (IWE), thereby calibrating the estimated poses. Besides, based on the Linear Event Generation Model (LEGM), the brightness information encoded in the IWE is also utilized to constrain the 3DGS in the gradient domain. Third, to mitigate the absence of color information of events, we introduce photometric bundle adjustment (PBA) to ensure view consistency across events and frames. We evaluate our method on the public Tanks and Temples benchmark and a newly collected real-world dataset, RealEv-DAVIS. Our project page is https://lbh666.github.io/ef-3dgs/.

Project Page: https://lbh666.github.io/ef-3dgs/

In decentralized multiagent trajectory planners, agents need to communicate and exchange their positions to generate collision-free trajectories. However, due to localization errors/uncertainties, trajectory deconfliction can fail even if trajectories are perfectly shared between agents. To address this issue, we first present PARM and PARM, perception-aware, decentralized, asynchronous multiagent trajectory planners that enable a team of agents to navigate uncertain environments while deconflicting trajectories and avoiding obstacles using perception information. PARM differs from PARM as it is less conservative, using more computation to find closer-to-optimal solutions. While these methods achieve state-of-the-art performance, they suffer from high computational costs as they need to solve large optimization problems onboard, making it difficult for agents to replan at high rates. To overcome this challenge, we present our second key contribution, PRIMER, a learning-based planner trained with imitation learning (IL) using PARM* as the expert demonstrator. PRIMER leverages the low computational requirements at deployment of neural networks and achieves a computation speed up to 5500 times faster than optimization-based approaches.

This paper explores cooperative trajectory planning approaches within the context of human-machine shared control. In shared control research, it is typically assumed that the human and the automation use the same reference trajectory to stabilize the coupled system. However, this assumption is often incorrect, as they usually follow different trajectories, causing control conflicts at the action level that have not been widely researched. To address this, it is logical to extend shared control concepts to include human-machine interaction at the trajectory-level before action execution, resulting in a unified reference trajectory for both human and automation. This paper begins with a literature overview on approaches of cooperative trajectory planning. It then presents an approach of finding a joint trajectory by modelling cooperative trajectory planning as an agreement process. A generally valid system structure is proposed for this purpose. Finally, it proposes concepts to implement cooperative trajectory planning as an agreement process.

Navigating complex traffic environments has been significantly enhanced by advancements in intelligent technologies, enabling accurate environment perception and trajectory prediction for automated vehicles. However, existing research often neglects the consideration of the joint reasoning of scenario agents and lacks interpretability in trajectory prediction models, thereby limiting their practical application in real-world scenarios. To this purpose, an explainability-oriented trajectory prediction model is designed in this work, named Explainable Conditional Diffusion based Multimodal Trajectory Prediction Traj-Explainer, to retrieve the influencing factors of prediction and help understand the intrinsic mechanism of prediction. In Traj-Explainer, a modified conditional diffusion is well designed to capture the scenario multimodal trajectory pattern, and meanwhile, a modified Shapley Value model is assembled to rationally learn the importance of the global and scenario features. Numerical experiments are carried out by several trajectory prediction datasets, including Waymo, NGSIM, HighD, and MoCAD datasets. Furthermore, we evaluate the identified input factors which indicates that they are in agreement with the human driving experience, indicating the capability of the proposed model in appropriately learning the prediction. Code available in our open-source repository: \url{https://anonymous.4open.science/r/Interpretable-Prediction}.

Curating a desirable dataset for training has been the core of building highly capable large language models (Touvron et al., 2023; Achiam et al., 2023; Team et al.,2024). Gradient influence scores (Pruthi et al., 2020; Xia et al., 2024) are shown to be correlated with model performance and are commonly used as the criterion for data selection. However, existing methods are built upon either individual sample rankings or inefficient matching process, leading to suboptimal performance or scaling up issues.In this paper, we propose Gradient Trajectory Pursuit (GTP), an algorithm that performs pursuit of gradient trajectories via jointly selecting data points under an L0-norm regularized objective. The proposed algorithm highlights: (1) joint selection instead of independent top-k selection, which automatically de-duplicates samples; (2) higher efficiency with compressive sampling processes, which can be further sped up using a distributed framework. In the experiments, we demonstrate the algorithm in both in-domain and target-domain selection benchmarks and show that it outperforms top-k selection and competitive algorithms consistently, for example, our algorithm chooses as low as 0.5% data to achieve full performance on the targeted instruction tuning tasks

Previous studies on sequence-based extraction of human movement trajectories have an issue of inadequate trajectory representation. Specifically, a pair of locations may not be lined up in a sequence especially when one location includes the other geographically. In this study, we propose a graph representation that retains information on the geographic hierarchy as well as the temporal order of visited locations, and have constructed a benchmark dataset for graph-structured trajectory extraction. The experiments with our baselines have demonstrated that it is possible to accurately predict visited locations and the order among them, but it remains a challenge to predict the hierarchical relations.

Using data sources beyond the Automatic Identification System to represent the context a vessel is navigating in and consequently improve situation awareness is still rare in machine learning approaches to vessel trajectory prediction (VTP). In inland shipping, where vessel movement is constrained within fairways, navigational context information is indispensable. In this contribution targeting inland VTP, Gaussian Mixture Models (GMMs) are applied, on a fused dataset of AIS and discharge measurements, to generate multi-modal distribution curves, capturing typical lateral vessel positioning in the fairway and dislocation speeds along the waterway. By sampling the probability density curves of the GMMs, feature vectors are derived which are used, together with spatio-temporal vessel features and fairway geometries, as input to a VTP transformer model. The incorporation of these distribution features of both the current and forthcoming navigation context improves prediction accuracy. The superiority of the model over a previously proposed transformer model for inland VTP is shown. The novelty lies in the provision of preprocessed, statistics-based features representing the conditioned spatial context, rather than relying on the model to extract relevant features for the VTP task from contextual data. Oversimplification of the complexity of inland navigation patterns by assuming a single typical route or selecting specific clusters prior to model application is avoided by giving the model access to the entire distribution information. The methodology's generalizability is demonstrated through the usage of data of 3 distinct river sections. It can be integrated into an interaction-aware prediction framework, where insights into the positioning of the actual vessel behavior in the overall distribution at the current location and discharge can enhance trajectory prediction accuracy.

Individual mobility trajectories are difficult to measure and often incur long periods of missingness. Aggregation of this mobility data without accounting for the missingness leads to erroneous results, underestimating travel behavior. This paper proposes Dynamic Time Warping-Based Multiple Imputation (DTWBMI) as a method of filling long gaps in human mobility trajectories in order to use the available data to the fullest extent. This method reduces spatiotemporal trajectories to time series of particular travel behavior, then selects candidates for multiple imputation on the basis of the dynamic time warping distance between the potential donor series and the series preceding and following the gap in the recipient series and finally imputes values multiple times. A simulation study designed to establish optimal parameters for DTWBMI provides two versions of the method. These two methods are applied to a real-world dataset of individual mobility trajectories with simulated missingness and compared against other methods of handling missingness. Linear interpolation outperforms DTWBMI and other methods when gaps are short and data are limited. DTWBMI outperforms other methods when gaps become longer and when more data are available.

Precise trajectory prediction in complex driving scenarios is essential for autonomous vehicles. In practice, different driving scenarios present varying levels of difficulty for trajectory prediction models. However, most existing research focuses on the average precision of prediction results, while ignoring the underlying distribution of the input scenarios. This paper proposes a critical example mining method that utilizes a data-driven approach to estimate the rareness of the trajectories. By combining the rareness estimation of observations with whole trajectories, the proposed method effectively identifies a subset of data that is relatively hard to predict BEFORE feeding them to a specific prediction model. The experimental results show that the mined subset has higher prediction error when applied to different downstream prediction models, which reaches +108.1% error (greater than two times compared to the average on dataset) when mining 5% samples. Further analysis indicates that the mined critical examples include uncommon cases such as sudden brake and cancelled lane-change, which helps to better understand and improve the performance of prediction models.

Multi-agent reinforcement learning has demonstrated significant potential in addressing complex cooperative tasks across various real-world applications. However, existing MARL approaches often rely on the restrictive assumption that the number of entities (e.g., agents, obstacles) remains constant between training and inference. This overlooks scenarios where entities are dynamically removed or added during the inference trajectory -- a common occurrence in real-world environments like search and rescue missions and dynamic combat situations. In this paper, we tackle the challenge of intra-trajectory dynamic entity composition under zero-shot out-of-domain (OOD) generalization, where such dynamic changes cannot be anticipated beforehand. Our empirical studies reveal that existing MARL methods suffer significant performance degradation and increased uncertainty in these scenarios. In response, we propose FlickerFusion, a novel OOD generalization method that acts as a universally applicable augmentation technique for MARL backbone methods. Our results show that FlickerFusion not only achieves superior inference rewards but also uniquely reduces uncertainty vis-`a-vis the backbone, compared to existing methods. For standardized evaluation, we introduce MPEv2, an enhanced version of Multi Particle Environments (MPE), consisting of 12 benchmarks. Benchmarks, implementations, and trained models are organized and open-sourced at flickerfusion305.github.io, accompanied by ample demo video renderings.

NeurIPS '24 Open-World Agents Workshop

Inverse reinforcement learning (IRL) aims to learn a reward function and a corresponding policy that best fit the demonstrated trajectories of an expert. However, current IRL works cannot learn incrementally from an ongoing trajectory because they have to wait to collect at least one complete trajectory to learn. To bridge the gap, this paper considers the problem of learning a reward function and a corresponding policy while observing the initial state-action pair of an ongoing trajectory and keeping updating the learned reward and policy when new state-action pairs of the ongoing trajectory are observed. We formulate this problem as an online bi-level optimization problem where the upper level dynamically adjusts the learned reward according to the newly observed state-action pairs with the help of a meta-regularization term, and the lower level learns the corresponding policy. We propose a novel algorithm to solve this problem and guarantee that the algorithm achieves sub-linear local regret $O(\sqrt{T}+\log T+\sqrt{T}\log T)$. If the reward function is linear, we prove that the proposed algorithm achieves sub-linear regret $O(\log T)$. Experiments are used to validate the proposed algorithm.

Reinforcement learning (RL) faces challenges in trajectory planning for urban automated driving due to the poor convergence of RL and the difficulty in designing reward functions. The convergence problem is alleviated by combining RL with supervised learning. However, most existing approaches only reason one step ahead and lack the capability to plan for multiple future steps. Besides, although inverse reinforcement learning holds promise for solving the reward function design issue, existing methods for automated driving impose a linear structure assumption on reward functions, making them difficult to apply to urban automated driving. In light of these challenges, this paper proposes a novel RL-based trajectory planning method that integrates RL with imitation learning to enable multi-step planning. Furthermore, a transformer-based Bayesian reward function is developed, providing effective reward signals for RL in urban scenarios. Moreover, a hybrid-driven trajectory planning framework is proposed to enhance safety and interpretability. The proposed methods were validated on the large-scale real-world urban automated driving nuPlan dataset. The results demonstrated the significant superiority of the proposed methods over the baselines in terms of the closed-loop metrics. The code is available at https://github.com/Zigned/nuplan_zigned.

Active learning (AL) is for optimizing the selection of unlabeled data for annotation (labeling), aiming to enhance model performance while minimizing labeling effort. The key question in AL is which unlabeled data should be selected for annotation. Existing deep AL methods arguably suffer from bias incurred by clabeled data, which takes a much lower percentage than unlabeled data in AL context. We observe that such an issue is severe in different types of data, such as vision and non-vision data. To address this issue, we propose a novel method, namely Manifold-Preserving Trajectory Sampling (MPTS), aiming to enforce the feature space learned from labeled data to represent a more accurate manifold. By doing so, we expect to effectively correct the bias incurred by labeled data, which can cause a biased selection of unlabeled data. Despite its focus on manifold, the proposed method can be conveniently implemented by performing distribution mapping with MMD (Maximum Mean Discrepancies). Extensive experiments on various vision and non-vision benchmark datasets demonstrate the superiority of our method. Our source code can be found here.

We present a novel end-to-end diffusion-based trajectory generation method, DTG, for mapless global navigation in challenging outdoor scenarios with occlusions and unstructured off-road features like grass, buildings, bushes, etc. Given a distant goal, our approach computes a trajectory that satisfies the following goals: (1) minimize the travel distance to the goal; (2) maximize the traversability by choosing paths that do not lie in undesirable areas. Specifically, we present a novel Conditional RNN(CRNN) for diffusion models to efficiently generate trajectories. Furthermore, we propose an adaptive training method that ensures that the diffusion model generates more traversable trajectories. We evaluate our methods in various outdoor scenes and compare the performance with other global navigation algorithms on a Husky robot. In practice, we observe at least a 15% improvement in traveling distance and around a 7% improvement in traversability.

Performing trajectory design for humanoid robots with high degrees of freedom is computationally challenging. The trajectory design process also often involves carefully selecting various hyperparameters and requires a good initial guess which can further complicate the development process. This work introduces a generalized gait optimization framework that directly generates smooth and physically feasible trajectories. The proposed method demonstrates faster and more robust convergence than existing techniques and explicitly incorporates closed-loop kinematic constraints that appear in many modern humanoids. The method is implemented as an open-source C++ codebase which can be found at https://roahmlab.github.io/RAPTOR/.

This paper designs a novel trajectory planning approach to resolve the computational efficiency and safety problems in uncoordinated methods by exploiting vehicle-to-everything (V2X) technology. The trajectory planning for connected and autonomous vehicles (CAVs) is formulated as a game with coupled safety constraints. We then define interaction-fair trajectories and prove that they correspond to the variational equilibrium (VE) of this game. We propose a semi-decentralized planner for the vehicles to seek VE-based fair trajectories, which can significantly improve computational efficiency through parallel computing among CAVs and enhance the safety of planned trajectories by ensuring equilibrium concordance among CAVs. Finally, experimental results show the advantages of the approach, including fast computation speed, high scalability, equilibrium concordance, and safety.

Driving risk assessment is crucial for both autonomous vehicles and human-driven vehicles. The driving risk can be quantified as the product of the probability that an event (such as collision) will occur and the consequence of that event. However, the probability of events occurring is often difficult to predict due to the uncertainty of drivers' or vehicles' behavior. Traditional methods generally employ kinematic-based approaches to predict the future trajectories of entities, which often yield unrealistic prediction results. In this paper, the Enhanced Driving Risk Field (EDRF) model is proposed, integrating deep learning-based multimodal trajectory prediction results with Gaussian distribution models to quantitatively capture the uncertainty of traffic entities' behavior. The applications of the EDRF are also proposed. It is applied across various tasks (traffic risk monitoring, ego-vehicle risk analysis, and motion and trajectory planning) through the defined concept Interaction Risk (IR). Adequate example scenarios are provided for each application to illustrate the effectiveness of the model.

In this paper, we present ReeFRAME, a scalable Reeb graph-based framework designed to analyze vast volumes of GPS-enabled human trajectory data generated at 1Hz frequency. ReeFRAME models Patterns-of-life (PoL) at both the population and individual levels, utilizing Multi-Agent Reeb Graphs (MARGs) for population-level patterns and Temporal Reeb Graphs (TERGs) for individual trajectories. The framework's linear algorithmic complexity relative to the number of time points ensures scalability for anomaly detection. We validate ReeFRAME on six large-scale anomaly detection datasets, simulating real-time patterns with up to 500,000 agents over two months.

GeoAnomalies Workshop @ ACM Sigspatial 2024

Accurate prediction of human behavior is crucial for AI systems to effectively support real-world applications, such as autonomous robots anticipating and assisting with human tasks. Real-world scenarios frequently present challenges such as occlusions and incomplete scene observations, which can compromise predictive accuracy. Thus, traditional video-based methods often struggle due to limited temporal and spatial perspectives. Large Language Models (LLMs) offer a promising alternative. Having been trained on a large text corpus describing human behaviors, LLMs likely encode plausible sequences of human actions in a home environment. However, LLMs, trained primarily on text data, lack inherent spatial awareness and real-time environmental perception. They struggle with understanding physical constraints and spatial geometry. Therefore, to be effective in a real-world spatial scenario, we propose a multimodal prediction framework that enhances LLM-based action prediction by integrating physical constraints derived from human trajectories. Our experiments demonstrate that combining LLM predictions with trajectory data significantly improves overall prediction performance. This enhancement is particularly notable in situations where the LLM receives limited scene information, highlighting the complementary nature of linguistic knowledge and physical constraints in understanding and anticipating human behavior.

Free-space trajectory similarity calculation, e.g., DTW, Hausdorff, and Frechet, often incur quadratic time complexity, thus learning-based methods have been proposed to accelerate the computation. The core idea is to train an encoder to transform trajectories into representation vectors and then compute vector similarity to approximate the ground truth. However, existing methods face dual challenges of effectiveness and efficiency: 1) they all utilize Euclidean distance to compute representation similarity, which leads to the severe curse of dimensionality issue -- reducing the distinguishability among representations and significantly affecting the accuracy of subsequent similarity search tasks; 2) most of them are trained in triplets manner and often necessitate additional information which downgrades the efficiency; 3) previous studies, while emphasizing the scalability in terms of efficiency, overlooked the deterioration of effectiveness when the dataset size grows. To cope with these issues, we propose a simple, yet accurate, fast, scalable model that only uses a single-layer vanilla transformer encoder as the feature extractor and employs tailored representation similarity functions to approximate various ground truth similarity measures. Extensive experiments demonstrate our model significantly mitigates the curse of dimensionality issue and outperforms the state-of-the-arts in effectiveness, efficiency, and scalability.

With the rapid advancements in wireless communication fields, including low-altitude economies, 6G, and Wi-Fi, the scale of wireless networks continues to expand, accompanied by increasing service quality demands. Traditional deep reinforcement learning (DRL)-based optimization models can improve network performance by solving non-convex optimization problems intelligently. However, they heavily rely on online deployment and often require extensive initial training. Online DRL optimization models typically make accurate decisions based on current channel state distributions. When these distributions change, their generalization capability diminishes, which hinders the responsiveness essential for real-time and high-reliability wireless communication networks. Furthermore, different users have varying quality of service (QoS) requirements across diverse scenarios, and conventional online DRL methods struggle to accommodate this variability. Consequently, exploring flexible and customized AI strategies is critical. We propose a wireless network intent (WNI)-guided trajectory generation model based on a generative diffusion model (GDM). This model can be generated and fine-tuned in real time to achieve the objective and meet the constraints of target intent networks, significantly reducing state information exposure during wireless communication. Moreover, The WNI-guided optimization trajectory generation can be customized to address differentiated QoS requirements, enhancing the overall quality of communication in future intelligent networks. Extensive simulation results demonstrate that our approach achieves greater stability in spectral efficiency variations and outperforms traditional DRL optimization models in dynamic communication systems.

Spatiotemporal trajectory data is vital for web-of-things services and is extensively collected and analyzed by web-based hardware and platforms. However, issues such as service interruptions and network instability often lead to sparsely recorded trajectories, resulting in a loss of detailed movement data. As a result, recovering these trajectories to restore missing information becomes essential. Despite progress, several challenges remain unresolved. First, the lack of large-scale dense trajectory data hampers the performance of existing deep learning methods, which rely heavily on abundant data for supervised training. Second, current methods struggle to generalize across sparse trajectories with varying sampling intervals, necessitating separate re-training for each interval and increasing computational costs. Third, external factors crucial for the recovery of missing points are not fully incorporated. To address these challenges, we propose a framework called PTR. This framework mitigates the issue of limited dense trajectory data by leveraging the capabilities of pre-trained language models (PLMs). PTR incorporates an explicit trajectory prompt and is trained on datasets with multiple sampling intervals, enabling it to generalize effectively across different intervals in sparse trajectories. To capture external factors, we introduce an implicit trajectory prompt that models road conditions, providing richer information for recovering missing points. Additionally, we present a trajectory embedder that encodes trajectory points and transforms the embeddings of both observed and missing points into a format comprehensible to PLMs. Experimental results on two public trajectory datasets with three sampling intervals demonstrate the efficacy and scalability of PTR.

Modeling trajectory data with generic-purpose dense representations has become a prevalent paradigm for various downstream applications, such as trajectory classification, travel time estimation and similarity computation. However, existing methods typically rely on trajectories from a single spatial view, limiting their ability to capture the rich contextual information that is crucial for gaining deeper insights into movement patterns across different geospatial contexts. To this end, we propose MVTraj, a novel multi-view modeling method for trajectory representation learning. MVTraj integrates diverse contextual knowledge, from GPS to road network and points-of-interest to provide a more comprehensive understanding of trajectory data. To align the learning process across multiple views, we utilize GPS trajectories as a bridge and employ self-supervised pretext tasks to capture and distinguish movement patterns across different spatial views. Following this, we treat trajectories from different views as distinct modalities and apply a hierarchical cross-modal interaction module to fuse the representations, thereby enriching the knowledge derived from multiple sources. Extensive experiments on real-world datasets demonstrate that MVTraj significantly outperforms existing baselines in tasks associated with various spatial views, validating its effectiveness and practical utility in spatio-temporal modeling.

Understanding spatio-temporal patterns in polar ice layers is essential for tracking changes in ice sheet balance and assessing ice dynamics. While convolutional neural networks are widely used in learning ice layer patterns from raw echogram images captured by airborne snow radar sensors, noise in the echogram images prevents researchers from getting high-quality results. Instead, we focus on geometric deep learning using graph neural networks, aiming to build a spatio-temporal graph neural network that learns from thickness information of the top ice layers and predicts for deeper layers. In this paper, we developed a novel multi-branch spatio-temporal graph neural network that used the GraphSAGE framework for spatio features learning and a temporal convolution operation to capture temporal changes, enabling different branches of the network to be more specialized and focusing on a single learning task. We found that our proposed multi-branch network can consistently outperform the current fused spatio-temporal graph neural network in both accuracy and efficiency.

Hypergraphs, with their capacity to depict high-order relationships, have emerged as a significant extension of traditional graphs. Although Graph Neural Networks (GNNs) have remarkable performance in graph representation learning, their extension to hypergraphs encounters challenges due to their intricate structures. Furthermore, current hypergraph transformers, a special variant of GNN, utilize semantic feature-based self-attention, ignoring topological attributes of nodes and hyperedges. To address these challenges, we propose a Topology-guided Hypergraph Transformer Network (THTN). In this model, we first formulate a hypergraph from a graph while retaining its structural essence to learn higher-order relations within the graph. Then, we design a simple yet effective structural and spatial encoding module to incorporate the topological and spatial information of the nodes into their representation. Further, we present a structure-aware self-attention mechanism that discovers the important nodes and hyperedges from both semantic and structural viewpoints. By leveraging these two modules, THTN crafts an improved node representation, capturing both local and global topological expressions. Extensive experiments conducted on node classification tasks demonstrate that the performance of the proposed model consistently exceeds that of the existing approaches.

Various graph neural networks (GNNs) with advanced training techniques and model designs have been proposed for link prediction tasks. However, outdated baseline models may lead to an overestimation of the benefits provided by these novel approaches. To address this, we systematically investigate the potential of Graph Autoencoders (GAE) by meticulously tuning hyperparameters and utilizing the trick of orthogonal embedding and linear propagation. Our findings reveal that a well-optimized GAE can match the performance of more complex models while offering greater computational efficiency.

Earth Observation (EO) data analysis has been significantly revolutionized by deep learning (DL), with applications typically limited to grid-like data structures. Graph Neural Networks (GNNs) emerge as an important innovation, propelling DL into the non-Euclidean domain. Naturally, GNNs can effectively tackle the challenges posed by diverse modalities, multiple sensors, and the heterogeneous nature of EO data. To introduce GNNs in the related domains, our review begins by offering fundamental knowledge on GNNs. Then, we summarize the generic problems in EO, to which GNNs can offer potential solutions. Following this, we explore a broad spectrum of GNNs' applications to scientific problems in Earth systems, covering areas such as weather and climate analysis, disaster management, air quality monitoring, agriculture, land cover classification, hydrological process modeling, and urban modeling. The rationale behind adopting GNNs in these fields is explained, alongside methodologies for organizing graphs and designing favorable architectures for various tasks. Furthermore, we highlight methodological challenges of implementing GNNs in these domains and possible solutions that could guide future research. While acknowledging that GNNs are not a universal solution, we conclude the paper by comparing them with other popular architectures like transformers and analyzing their potential synergies.

Accepted for publication in Geoscience and Remote Sensing Magazine (GRSM)

Graph Neural Networks (GNNs) have gained considerable prominence in semi-supervised learning tasks in processing graph-structured data, primarily owing to their message-passing mechanism, which largely relies on the availability of clean labels. However, in real-world scenarios, labels on nodes of graphs are inevitably noisy and sparsely labeled, significantly degrading the performance of GNNs. Exploring robust GNNs for semi-supervised node classification in the presence of noisy and sparse labels remains a critical challenge. Therefore, we propose a novel \textbf{G}raph \textbf{N}eural \textbf{N}etwork with \textbf{C}oarse- and \textbf{F}ine-\textbf{G}rained \textbf{D}ivision for mitigating label sparsity and noise, namely GNN-CFGD. The key idea of GNN-CFGD is reducing the negative impact of noisy labels via coarse- and fine-grained division, along with graph reconstruction. Specifically, we first investigate the effectiveness of linking unlabeled nodes to cleanly labeled nodes, demonstrating that this approach is more effective in combating labeling noise than linking to potentially noisy labeled nodes. Based on this observation, we introduce a Gaussian Mixture Model (GMM) based on the memory effect to perform a coarse-grained division of the given labels into clean and noisy labels. Next, we propose a clean labels oriented link that connects unlabeled nodes to cleanly labeled nodes, aimed at mitigating label sparsity and promoting supervision propagation. Furthermore, to provide refined supervision for noisy labeled nodes and additional supervision for unlabeled nodes, we fine-grain the noisy labeled and unlabeled nodes into two candidate sets based on confidence, respectively. Extensive experiments on various datasets demonstrate the superior effectiveness and robustness of GNN-CFGD.

Graph neural networks (GNNs) have attracted considerable attention due to their diverse applications. However, the scarcity and quality limitations of graph data present challenges to their training process in practical settings. To facilitate the development of effective GNNs, companies and researchers often seek external collaboration. Yet, directly sharing data raises privacy concerns, motivating data owners to train GNNs on their private graphs and share the trained models. Unfortunately, these models may still inadvertently disclose sensitive properties of their training graphs (e.g., average default rate in a transaction network), leading to severe consequences for data owners. In this work, we study graph property inference attack to identify the risk of sensitive property information leakage from shared models. Existing approaches typically train numerous shadow models for developing such attack, which is computationally intensive and impractical. To address this issue, we propose an efficient graph property inference attack by leveraging model approximation techniques. Our method only requires training a small set of models on graphs, while generating a sufficient number of approximated shadow models for attacks. To enhance diversity while reducing errors in the approximated models, we apply edit distance to quantify the diversity within a group of approximated models and introduce a theoretically guaranteed criterion to evaluate each model's error. Subsequently, we propose a novel selection mechanism to ensure that the retained approximated models achieve high diversity and low error. Extensive experiments across six real-world scenarios demonstrate our method's substantial improvement, with average increases of 2.7% in attack accuracy and 4.1% in ROC-AUC, while being 6.5$\times$ faster compared to the best baseline.

Graph similarity computation (GSC) aims to quantify the similarity score between two graphs. Although recent GSC methods based on graph neural networks (GNNs) take advantage of intra-graph structures in message passing, few of them fully utilize the structures presented by edges to boost the representation of their connected nodes. Moreover, previous cross-graph node embedding matching lacks the perception of the overall structure of the graph pair, due to the fact that the node representations from GNNs are confined to the intra-graph structure, causing the unreasonable similarity score. Intuitively, the cross-graph structure represented in the assignment graph is helpful to rectify the inappropriate matching. Therefore, we propose a structure-enhanced graph matching network (SEGMN). Equipped with a dual embedding learning module and a structure perception matching module, SEGMN achieves structure enhancement in both embedding learning and cross-graph matching. The dual embedding learning module incorporates adjacent edge representation into each node to achieve a structure-enhanced representation. The structure perception matching module achieves cross-graph structure enhancement through assignment graph convolution. The similarity score of each cross-graph node pair can be rectified by aggregating messages from structurally relevant node pairs. Experimental results on benchmark datasets demonstrate that SEGMN outperforms the state-of-the-art GSC methods in the GED regression task, and the structure perception matching module is plug-and-play, which can further improve the performance of the baselines by up to 25%.

This study aims to optimize the existing retrieval-augmented generation model (RAG) by introducing a graph structure to improve the performance of the model in dealing with complex knowledge reasoning tasks. The traditional RAG model has the problem of insufficient processing efficiency when facing complex graph structure information (such as knowledge graphs, hierarchical relationships, etc.), which affects the quality and consistency of the generated results. This study proposes a scheme to process graph structure data by combining graph neural network (GNN), so that the model can capture the complex relationship between entities, thereby improving the knowledge consistency and reasoning ability of the generated text. The experiment used the Natural Questions (NQ) dataset and compared it with multiple existing generation models. The results show that the graph-based RAG model proposed in this paper is superior to the traditional generation model in terms of quality, knowledge consistency, and reasoning ability, especially when dealing with tasks that require multi-dimensional reasoning. Through the combination of the enhancement of the retrieval module and the graph neural network, the model in this study can better handle complex knowledge background information and has broad potential value in multiple practical application scenarios.

With the advancements in graph neural network, there has been increasing interest in applying this network to ECG signal analysis. In this study, we generated an adjacency matrix using correlation matrix of extracted features and applied a graph neural network to classify arrhythmias. The proposed model was compared with existing approaches from the literature. The results demonstrated that precision and recall for all arrhythmia classes exceeded 50%, suggesting that this method can be considered an approach for arrhythmia classification.

Correction of precision and recall values

Graph neural networks are recognized for their strong performance across various applications, with the backpropagation algorithm playing a central role in the development of most GNN models. However, despite its effectiveness, BP has limitations that challenge its biological plausibility and affect the efficiency, scalability and parallelism of training neural networks for graph-based tasks. While several non-BP training algorithms, such as the direct feedback alignment, have been successfully applied to fully-connected and convolutional network components for handling Euclidean data, directly adapting these non-BP frameworks to manage non-Euclidean graph data in GNN models presents significant challenges. These challenges primarily arise from the violation of the i.i.d. assumption in graph data and the difficulty in accessing prediction errors for all samples (nodes) within the graph. To overcome these obstacles, in this paper we propose DFA-GNN, a novel forward learning framework tailored for GNNs with a case study of semi-supervised learning. The proposed method breaks the limitations of BP by using a dedicated forward training mechanism. Specifically, DFA-GNN extends the principles of DFA to adapt to graph data and unique architecture of GNNs, which incorporates the information of graph topology into the feedback links to accommodate the non-Euclidean characteristics of graph data. Additionally, for semi-supervised graph learning tasks, we developed a pseudo error generator that spreads residual errors from training data to create a pseudo error for each unlabeled node. These pseudo errors are then utilized to train GNNs using DFA. Extensive experiments on 10 public benchmarks reveal that our learning framework outperforms not only previous non-BP methods but also the standard BP methods, and it exhibits excellent robustness against various types of noise and attacks.

Graph neural networks (GNNs) are gaining popularity for processing graph-structured data. In real-world scenarios, graph data within the same dataset can vary significantly in scale. This variability leads to depth-sensitivity, where the optimal depth of GNN layers depends on the scale of the graph data. Empirically, fewer layers are sufficient for message passing in smaller graphs, while larger graphs typically require deeper networks to capture long-range dependencies and global features. However, existing methods generally use a fixed number of GNN layers to generate representations for all graphs, overlooking the depth-sensitivity issue in graph structure data. To address this challenge, we propose the depth adaptive mixture of expert (DA-MoE) method, which incorporates two main improvements to GNN backbone: \textbf{1)} DA-MoE employs different GNN layers, each considered an expert with its own parameters. Such a design allows the model to flexibly aggregate information at different scales, effectively addressing the depth-sensitivity issue in graph data. \textbf{2)} DA-MoE utilizes GNN to capture the structural information instead of the linear projections in the gating network. Thus, the gating network enables the model to capture complex patterns and dependencies within the data. By leveraging these improvements, each expert in DA-MoE specifically learns distinct graph patterns at different scales. Furthermore, comprehensive experiments on the TU dataset and open graph benchmark (OGB) have shown that DA-MoE consistently surpasses existing baselines on various tasks, including graph, node, and link-level analyses. The code are available at \url{https://github.com/Celin-Yao/DA-MoE}.

Combating money laundering has become increasingly complex with the rise of cybercrime and digitalization of financial transactions. Graph-based machine learning techniques have emerged as promising tools for Anti-Money Laundering (AML) detection, capturing intricate relationships within money laundering networks. However, the effectiveness of AML solutions is hindered by data silos within financial institutions, limiting collaboration and overall efficacy. This research presents a novel privacy-preserving approach for collaborative AML machine learning, facilitating secure data sharing across institutions and borders while preserving privacy and regulatory compliance. Leveraging Fully Homomorphic Encryption (FHE), computations are directly performed on encrypted data, ensuring the confidentiality of financial data. Notably, FHE over the Torus (TFHE) was integrated with graph-based machine learning using Zama Concrete ML. The research contributes two key privacy-preserving pipelines. First, the development of a privacy-preserving Graph Neural Network (GNN) pipeline was explored. Optimization techniques like quantization and pruning were used to render the GNN FHE-compatible. Second, a privacy-preserving graph-based XGBoost pipeline leveraging Graph Feature Preprocessor (GFP) was successfully developed. Experiments demonstrated strong predictive performance, with the XGBoost model consistently achieving over 99% accuracy, F1-score, precision, and recall on the balanced AML dataset in both unencrypted and FHE-encrypted inference settings. On the imbalanced dataset, the incorporation of graph-based features improved the F1-score by 8%. The research highlights the need to balance the trade-off between privacy and computational efficiency.

14th International Conference on Security, Privacy, and Applied Cryptographic Engineering (SPACE) 2024

This paper proposes a distributed learning-based framework to tackle the sum ergodic rate maximization problem in cell-free massive multiple-input multiple-output (MIMO) systems by utilizing the graph neural network (GNN). Different from centralized schemes, which gather all the channel state information (CSI) at the central processing unit (CPU) for calculating the resource allocation, the local resource of access points (APs) is exploited in the proposed distributed GNN-based framework to allocate transmit powers. Specifically, APs can use a unique GNN model to allocate their power based on the local CSI. The GNN model is trained at the CPU using the local CSI of one AP, with partially exchanged information from other APs to calculate the loss function to reflect system characteristics, capturing comprehensive network information while avoiding computation burden. Numerical results show that the proposed distributed learning-based approach achieves a sum ergodic rate close to that of centralized learning while outperforming the model-based optimization.

6 pages, 4 figures, and 4 tables. Accepted by IEEE TVT

Surfactants are key ingredients in foaming and cleansing products across various industries such as personal and home care, industrial cleaning, and more, with the critical micelle concentration (CMC) being of major interest. Predictive models for CMC of pure surfactants have been developed based on recent ML methods, however, in practice surfactant mixtures are typically used due to to performance, environmental, and cost reasons. This requires accounting for synergistic/antagonistic interactions between surfactants; however, predictive ML models for a wide spectrum of mixtures are missing so far. Herein, we develop a graph neural network (GNN) framework for surfactant mixtures to predict the temperature-dependent CMC. We collect data for 108 surfactant binary mixtures, to which we add data for pure species from our previous work [Brozos et al. (2024), J. Chem. Theory Comput.]. We then develop and train GNNs and evaluate their accuracy across different prediction test scenarios for binary mixtures relevant to practical applications. The final GNN models demonstrate very high predictive performance when interpolating between different mixture compositions and for new binary mixtures with known species. Extrapolation to binary surfactant mixtures where either one or both surfactant species are not seen before, yields accurate results for the majority of surfactant systems. We further find superior accuracy of the GNN over a semi-empirical model based on activity coefficients, which has been widely used to date. We then explore if GNN models trained solely on binary mixture and pure species data can also accurately predict the CMCs of ternary mixtures. Finally, we experimentally measure the CMC of 4 commercial surfactants that contain up to four species and industrial relevant mixtures and find a very good agreement between measured and predicted CMC values.

Graph has become increasingly integral to the advancement of recommendation systems, particularly with the fast development of graph neural network(GNN). By exploring the virtue of rich node features and link information, GNN is designed to provide personalized and accurate suggestions. Meanwhile, the privacy leakage of GNN in such contexts has also captured special attention. Prior work has revealed that a malicious user can utilize auxiliary knowledge to extract sensitive link data of the target graph, integral to recommendation systems, via the decision made by the target GNN model. This poses a significant risk to the integrity and confidentiality of data used in recommendation system. Though important, previous works on GNN's privacy leakage are still challenged in three aspects, i.e., limited stealing attack scenarios, sub-optimal attack performance, and adaptation against defense. To address these issues, we propose a diffusion model based link stealing attack, named DM4Steal. It differs previous work from three critical aspects. (i) Generality: aiming at six attack scenarios with limited auxiliary knowledge, we propose a novel training strategy for diffusion models so that DM4Steal is transferable to diverse attack scenarios. (ii) Effectiveness: benefiting from the retention of semantic structure in the diffusion model during the training process, DM4Steal is capable to learn the precise topology of the target graph through the GNN decision process. (iii) Adaptation: when GNN is defensive (e.g., DP, Dropout), DM4Steal relies on the stability that comes from sampling the score model multiple times to keep performance degradation to a minimum, thus DM4Steal implements successful adaptive attack on defensive GNN.

Graph neural network (GNN) has captured wide attention due to its capability of graph representation learning for graph-structured data. However, the distributed data silos limit the performance of GNN. Vertical federated learning (VFL), an emerging technique to process distributed data, successfully makes GNN possible to handle the distributed graph-structured data. Despite the prosperous development of vertical federated graph learning (VFGL), the robustness of VFGL against the adversarial attack has not been explored yet. Although numerous adversarial attacks against centralized GNNs are proposed, their attack performance is challenged in the VFGL scenario. To the best of our knowledge, this is the first work to explore the adversarial attack against VFGL. A query-efficient hybrid adversarial attack framework is proposed to significantly improve the centralized adversarial attacks against VFGL, denoted as NA2, short for Neuron-based Adversarial Attack. Specifically, a malicious client manipulates its local training data to improve its contribution in a stealthy fashion. Then a shadow model is established based on the manipulated data to simulate the behavior of the server model in VFGL. As a result, the shadow model can improve the attack success rate of various centralized attacks with a few queries. Extensive experiments on five real-world benchmarks demonstrate that NA2 improves the performance of the centralized adversarial attacks against VFGL, achieving state-of-the-art performance even under potential adaptive defense where the defender knows the attack method. Additionally, we provide interpretable experiments of the effectiveness of NA2 via sensitive neurons identification and visualization of t-SNE.

Knowledge graphs have gained popularity for their ability to organize and analyze complex data effectively. When combined with graph embedding techniques, such as graph neural networks (GNNs), knowledge graphs become a potent tool in providing valuable insights. This study explores the application of graph embedding in identifying competitors from a financial knowledge graph. Existing state-of-the-art(SOTA) models face challenges due to the unique attributes of our knowledge graph, including directed and undirected relationships, attributed nodes, and minimal annotated competitor connections. To address these challenges, we propose a novel graph embedding model, JPEC(JPMorgan Proximity Embedding for Competitor Detection), which utilizes graph neural network to learn from both first-order and second-order node proximity together with vital features for competitor retrieval. JPEC had outperformed most existing models in extensive experiments, showcasing its effectiveness in competitor retrieval.

5 pages, 4 figures, accepted by SIGIR'24

We present a method to detect departures from business-justified workflows among support agents. Our goal is to assist auditors in identifying agent actions that cannot be explained by the activity within their surrounding context, where normal activity patterns are established from historical data. We apply our method to help audit millions of actions of over three thousand support agents. We collect logs from the tools used by support agents and construct a bipartite graph of Actions and Entities representing all the actions of the agents, as well as background information about entities. From this graph, we sample subgraphs rooted on security-significant actions taken by the agents. Each subgraph captures the relevant context of the root action in terms of other actions, entities and their relationships. We then prioritize the rooted-subgraphs for auditor review using feed-forward and graph neural networks, as well as nearest neighbors techniques. To alleviate the issue of scarce labeling data, we use contrastive learning and domain-specific data augmentations. Expert auditors label the top ranked subgraphs as worth auditing" ornot worth auditing" based on the company's business policies. This system finds subgraphs that are worth auditing with high enough precision to be used in production.

Despite recent progress in reducing road fatalities, the persistently high rate of traffic-related deaths highlights the necessity for improved safety interventions. Leveraging large-scale graph-based nationwide road network data across 49 states in the USA, our study first posits the Concurrency Hypothesis from intuitive observations, suggesting a significant likelihood of incidents occurring at neighboring nodes within the road network. To quantify this phenomenon, we introduce two novel metrics, Average Neighbor Crash Density (ANCD) and Average Neighbor Crash Continuity (ANCC), and subsequently employ them in statistical tests to validate the hypothesis rigorously. Building upon this foundation, we propose the Concurrency Prior (CP) method, a powerful approach designed to enhance the predictive capabilities of general Graph Neural Network (GNN) models in semi-supervised traffic incident prediction tasks. Our method allows GNNs to incorporate concurrent incident information, as mentioned in the hypothesis, via tokenization with negligible extra parameters. The extensive experiments, utilizing real-world data across states and cities in the USA, demonstrate that integrating CP into 12 state-of-the-art GNN architectures leads to significant improvements, with gains ranging from 3% to 13% in F1 score and 1.3% to 9% in AUC metrics. The code is publicly available at https://github.com/xiwenc1/Incident-GNN-CP.

Accepted by Sigspatial 2024

Graph Neural Networks (GNNs) are a powerful technique for machine learning on graph-structured data, yet they pose interpretability challenges, especially for non-expert users. Existing GNN explanation methods often yield technical outputs such as subgraphs and feature importance scores, which are not easily understood. Building on recent insights from social science and other Explainable AI (XAI) methods, we propose GraphXAIN, a natural language narrative that explains individual predictions made by GNNs. We present a model-agnostic and explainer-agnostic XAI approach that complements graph explainers by generating GraphXAINs, using Large Language Models (LLMs) and integrating graph data, individual predictions from GNNs, explanatory subgraphs, and feature importances. We define XAI Narratives and XAI Descriptions, highlighting their distinctions and emphasizing the importance of narrative principles in effective explanations. By incorporating natural language narratives, our approach supports graph practitioners and non-expert users, aligning with social science research on explainability and enhancing user understanding and trust in complex GNN models. We demonstrate GraphXAIN's capabilities on a real-world graph dataset, illustrating how its generated narratives can aid understanding compared to traditional graph explainer outputs or other descriptive explanation methods.

Machine learning (ML) has the potential to become an essential tool in supporting clinical decision-making processes, offering enhanced diagnostic capabilities and personalized treatment plans. However, outsourcing medical records to train ML models using patient data raises legal, privacy, and security concerns. Federated learning has emerged as a promising paradigm for collaborative ML, meeting healthcare institutions' requirements for robust models without sharing sensitive data and compromising patient privacy. This study proposes a novel method that combines federated learning (FL) and Graph Neural Networks (GNNs) to predict stroke severity using electroencephalography (EEG) signals across multiple medical institutions. Our approach enables multiple hospitals to jointly train a shared GNN model on their local EEG data without exchanging patient information. Specifically, we address a regression problem by predicting the National Institutes of Health Stroke Scale (NIHSS), a key indicator of stroke severity. The proposed model leverages a masked self-attention mechanism to capture salient brain connectivity patterns and employs EdgeSHAP to provide post-hoc explanations of the neurological states after a stroke. We evaluated our method on EEG recordings from four institutions, achieving a mean absolute error (MAE) of 3.23 in predicting NIHSS, close to the average error made by human experts (MAE $\approx$ 3.0). This demonstrates the method's effectiveness in providing accurate and explainable predictions while maintaining data privacy.

13 pages, 5 figures, Proceedings of the II edition of the Workshop on Unifying Representations in Neural Models (UniReps 2024)

Graph neural networks have inherent representational limitations due to their message-passing structure. Recent work has suggested that these limitations can be overcome by using unique node identifiers (UIDs). Here we argue that despite the advantages of UIDs, one of their disadvantages is that they lose the desirable property of permutation-equivariance. We thus propose to focus on UID models that are permutation-equivariant, and present theoretical arguments for their advantages. Motivated by this, we propose a method to regularize UID models towards permutation equivariance, via a contrastive loss. We empirically demonstrate that our approach improves generalization and extrapolation abilities while providing faster training convergence. On the recent BREC expressiveness benchmark, our proposed method achieves state-of-the-art performance compared to other random-based approaches.

This paper explores the detection and localization of cyber-attacks on time-series measurements data in power systems, focusing on comparing conventional machine learning (ML) like k-means, deep learning method like autoencoder, and graph neural network (GNN)-based techniques. We assess the detection accuracy of these approaches and their potential to pinpoint the locations of specific sensor measurements under attack. Given the demonstrated success of GNNs in other time-series anomaly detection applications, we aim to evaluate their performance within the context of power systems cyber-attacks on sensor measurements. Utilizing the IEEE 68-bus system, we simulated four types of false data attacks, including scaling attacks, additive attacks, and their combinations, to test the selected approaches. Our results indicate that GNN-based methods outperform k-means and autoencoder in detection. Additionally, GNNs show promise in accurately localizing attacks for simple scenarios, although they still face challenges in more complex cases, especially ones that involve combinations of scaling and additive attacks.

Graph learning models achieve state-of-the-art performance on many tasks, but this often requires increasingly large model sizes. Accordingly, the complexity of their representations increase. Explainability techniques (XAI) have made remarkable progress in the interpretability of ML models. However, the non-relational nature of Graph Neural Networks (GNNs) make it difficult to reuse already existing XAI methods. While other works have focused on instance-based explanation methods for GNNs, very few have investigated model-based methods and, to our knowledge, none have tried to probe the embedding of the GNNs for well-known structural graph properties. In this paper we present a model agnostic explainability pipeline for Graph Neural Networks (GNNs) employing diagnostic classifiers. This pipeline aims to probe and interpret the learned representations in GNNs across various architectures and datasets, refining our understanding and trust in these models.

10 pages, 22 figures, conference

Message passing is the dominant paradigm in Graph Neural Networks (GNNs). The efficiency of message passing, however, can be limited by the topology of the graph. This happens when information is lost during propagation due to being oversquashed when travelling through bottlenecks. To remedy this, recent efforts have focused on graph rewiring techniques, which disconnect the input graph originating from the data and the computational graph, on which message passing is performed. A prominent approach for this is to use discrete graph curvature measures, of which several variants have been proposed, to identify and rewire around bottlenecks, facilitating information propagation. While oversquashing has been demonstrated in synthetic datasets, in this work we reevaluate the performance gains that curvature-based rewiring brings to real-world datasets. We show that in these datasets, edges selected during the rewiring process are not in line with theoretical criteria identifying bottlenecks. This implies they do not necessarily oversquash information during message passing. Subsequently, we demonstrate that SOTA accuracies on these datasets are outliers originating from sweeps of hyperparameters -- both the ones for training and dedicated ones related to the rewiring algorithm -- instead of consistent performance gains. In conclusion, our analysis nuances the effectiveness of curvature-based rewiring in real-world datasets and brings a new perspective on the methods to evaluate GNN accuracy improvements.

Graph Convolutional Network (GCN) are widely used in Graph Anomaly Detection (GAD) due to their natural compatibility with graph structures, resulting in significant performance improvements. However, most researchers approach GAD as a graph node classification task and often rely on low-pass filters or feature aggregation from neighboring nodes. This paper proposes a novel approach by introducing a High-Pass Graph Convolution Network (HP-GCN) for GAD. The proposed HP-GCN leverages high-frequency components to detect anomalies, as anomalies tend to increase high-frequency signals within the network of normal nodes. Additionally, isolated nodes, which lack interactions with other nodes, present a challenge for Graph Neural Network (GNN). To address this, the model segments the graph into isolated nodes and nodes within connected subgraphs. Isolated nodes learn their features through Multi-Layer Perceptron (MLP), enhancing detection accuracy. The model is evaluated and validated on YelpChi, Amazon, T-Finance, and T-Social datasets. The results showed that the proposed HP-GCN can achieve anomaly detection accuracy of 96.10%, 98.16%, 96.46%, and 98.94%, respectively. The findings demonstrate that the HP-GCN outperforms existing GAD methods based on spatial domain GNN as well as those using low-pass and band-pass filters in spectral domain GCN. The findings underscore the effectiveness of this method in improving anomaly detection performance. Source code can be found at: https://github.com/meteor0033/High-pass_GAD.git.

Graph Neural Networks (GNNs) have gained significant popularity for learning representations of graph-structured data due to their expressive power and scalability. However, despite their success in domains such as social network analysis, recommendation systems, and bioinformatics, GNNs often face challenges related to stability, generalization, and robustness to noise and adversarial attacks. Regularization techniques have shown promise in addressing these challenges by controlling model complexity and improving robustness. Building on recent advancements in contractive GNN architectures, this paper presents a novel method for inducing contractive behavior in any GNN through SVD regularization. By deriving a sufficient condition for contractiveness in the update step and applying constraints on network parameters, we demonstrate the impact of SVD regularization on the Lipschitz constant of GNNs. Our findings highlight the role of SVD regularization in enhancing the stability and generalization of GNNs, contributing to the development of more robust graph-based learning algorithms dynamics.

Polycrystal plasticity in metals is characterized by nonlinear behavior and strain hardening, making numerical models computationally intensive. We employ Graph Neural Networks (GNN) to surrogate polycrystal plasticity with complex geometries from Finite Element Method (FEM) simulations. We present a novel message-passing GNN that encodes nodal strain and edge distances between FEM mesh cells, aggregates them to obtain embeddings, and combines the decoded embeddings with the nodal strains to predict stress tensors on graph nodes. We demonstrate training GNN based on subgraphs generated from FEM mesh-graphs, in which the mesh cells are converted to nodes and edges are created between adjacent cells. The GNN is trained on 80\% of the graphs and tested on the rest (90 graphs in total). We apply the trained GNN to periodic polycrystals and learn the stress-strain maps based on crystal plasticity theory. The GNN is accurately trained based on FEM graphs, in which the $R^2$ for both training and testing sets are 0.993. The proposed GNN plasticity constitutive model speeds up more than 150 times compared with the benchmark FEM method on randomly selected test polycrystals. We also apply the trained GNN to 30 unseen FEM simulations and the GNN generalizes well with an overall $R^2$ of 0.992. Analysis of the von Mises stress distributions in polycrystals shows that the GNN model accurately learns the stress distribution with low error. By comparing the error distribution across training, testing, and unseen datasets, one deduces that the proposed model does not overfit and generalizes well beyond the training data. This work outlooks surrogating computationally intensive crystal plasticity simulations using graph data.

One important approach to improving the reliability of large language models (LLMs) is to provide accurate confidence estimations regarding the correctness of their answers. However, developing a well-calibrated confidence estimation model is challenging, as mistakes made by LLMs can be difficult to detect. We propose a novel method combining the LLM's self-consistency with labeled data and training an auxiliary model to estimate the correctness of its responses to questions. This auxiliary model predicts the correctness of responses based solely on their consistent information. To set up the learning problem, we use a weighted graph to represent the consistency among the LLM's multiple responses to a question. Correctness labels are assigned to these responses based on their similarity to the correct answer. We then train a graph neural network to estimate the probability of correct responses. Experiments demonstrate that the proposed approach substantially outperforms several of the most recent methods in confidence calibration across multiple widely adopted benchmark datasets. Furthermore, the proposed approach significantly improves the generalization capability of confidence calibration on out-of-domain (OOD) data.

Graph Neural Networks (GNN) are indispensable in learning from graph-structured data, yet their rising computational costs, especially on massively connected graphs, pose significant challenges in terms of execution performance. To tackle this, distributed-memory solutions such as partitioning the graph to concurrently train multiple replicas of GNNs are in practice. However, approaches requiring a partitioned graph usually suffer from communication overhead and load imbalance, even under optimal partitioning and communication strategies due to irregularities in the neighborhood minibatch sampling. This paper proposes practical trade-offs for improving the sampling and communication overheads for representation learning on distributed graphs (using popular GraphSAGE architecture) by developing a parameterized continuous prefetch and eviction scheme on top of the state-of-the-art Amazon DistDGL distributed GNN framework, demonstrating about 15-40% improvement in end-to-end training performance on the National Energy Research Scientific Computing Center's (NERSC) Perlmutter supercomputer for various OGB datasets.

In Proc. of the IEEE International Conference on Cluster Computing (CLUSTER), 2024

The rapid data surge from the high-luminosity Large Hadron Collider introduces critical computational challenges requiring novel approaches for efficient data processing in particle physics. Quantum machine learning, with its capability to leverage the extensive Hilbert space of quantum hardware, offers a promising solution. However, current quantum graph neural networks (GNNs) lack robustness to noise and are often constrained by fixed symmetry groups, limiting adaptability in complex particle interaction modeling. This paper demonstrates that replacing the Lorentz Group Equivariant Block modules in LorentzNet with a dressed quantum circuit significantly enhances performance despite using nearly 5.5 times fewer parameters. Our Lorentz-Equivariant Quantum Graph Neural Network (Lorentz-EQGNN) achieved 74.00% test accuracy and an AUC of 87.38% on the Quark-Gluon jet tagging dataset, outperforming the classical and quantum GNNs with a reduced architecture using only 4 qubits. On the Electron-Photon dataset, Lorentz-EQGNN reached 67.00% test accuracy and an AUC of 68.20%, demonstrating competitive results with just 800 training samples. Evaluation of our model on generic MNIST and FashionMNIST datasets confirmed Lorentz-EQGNN's efficiency, achieving 88.10% and 74.80% test accuracy, respectively. Ablation studies validated the impact of quantum components on performance, with notable improvements in background rejection rates over classical counterparts. These results highlight Lorentz-EQGNN's potential for immediate applications in noise-resilient jet tagging, event classification, and broader data-scarce HEP tasks.

In this study, we propose GITSR, an effective framework for Graph Interaction Transformer-based Scene Representation for multi-vehicle collaborative decision-making in intelligent transportation system. In the context of mixed traffic where Connected Automated Vehicles (CAVs) and Human Driving Vehicles (HDVs) coexist, in order to enhance the understanding of the environment by CAVs to improve decision-making capabilities, this framework focuses on efficient scene representation and the modeling of spatial interaction behaviors of traffic states. We first extract features of the driving environment based on the background of intelligent networking. Subsequently, the local scene representation, which is based on the agent-centric and dynamic occupation grid, is calculated by the Transformer module. Besides, feasible region of the map is captured through the multi-head attention mechanism to reduce the collision of vehicles. Notably, spatial interaction behaviors, based on motion information, are modeled as graph structures and extracted via Graph Neural Network (GNN). Ultimately, the collaborative decision-making among multiple vehicles is formulated as a Markov Decision Process (MDP), with driving actions output by Reinforcement Learning (RL) algorithms. Our algorithmic validation is executed within the extremely challenging scenario of highway off-ramp task, thereby substantiating the superiority of agent-centric approach to scene representation. Simulation results demonstrate that the GITSR method can not only effectively capture scene representation but also extract spatial interaction data, outperforming the baseline method across various comparative metrics.

Rational design of next-generation functional materials relied on quantitative predictions of their electronic structures beyond single building blocks. First-principles quantum mechanical (QM) modeling became infeasible as the size of a material grew beyond hundreds of atoms. In this study, we developed a new computational tool integrating fragment-based graph neural networks (FBGNN) into the fragment-based many-body expansion (MBE) theory, referred to as FBGNN-MBE, and demonstrated its capacity to reproduce full-dimensional potential energy surfaces (FD-PES) for hierarchic chemical systems with manageable accuracy, complexity, and interpretability. In particular, we divided the entire system into basic building blocks (fragments), evaluated their single-fragment energies using a first-principles QM model and attacked many-fragment interactions using the structure-property relationships trained by FBGNNs. Our development of FBGNN-MBE demonstrated the potential of a new framework integrating deep learning models into fragment-based QM methods, and marked a significant step towards computationally aided design of large functional materials.

Accepted as a Spotlight paper to NeurIPS 2024 AI4Mat Workshop. See https://openreview.net/forum?id=ra3CxVuhUf

Graph neural networks (GNNs) have become crucial in multimodal recommendation tasks because of their powerful ability to capture complex relationships between neighboring nodes. However, increasing the number of propagation layers in GNNs can lead to feature redundancy, which may negatively impact the overall recommendation performance. In addition, the existing recommendation task method directly maps the preprocessed multimodal features to the low-dimensional space, which will bring the noise unrelated to user preference, thus affecting the representation ability of the model. To tackle the aforementioned challenges, we propose Multimodal Graph Neural Network for Recommendation (MGNM) with Dynamic De-redundancy and Modality-Guided Feature De-noisy, which is divided into local and global interaction. Initially, in the local interaction process,we integrate a dynamic de-redundancy (DDR) loss function which is achieved by utilizing the product of the feature coefficient matrix and the feature matrix as a penalization factor. It reduces the feature redundancy effects of multimodal and behavioral features caused by the stacking of multiple GNN layers. Subsequently, in the global interaction process, we developed modality-guided global feature purifiers for each modality to alleviate the impact of modality noise. It is a two-fold guiding mechanism eliminating modality features that are irrelevant to user preferences and captures complex relationships within the modality. Experimental results demonstrate that MGNM achieves superior performance on multimodal information denoising and removal of redundant information compared to the state-of-the-art methods.

Graph Neural Networks (GNNs) have proven effective in various medical imaging applications, such as automated disease diagnosis. However, due to the local neighborhood aggregation paradigm in message passing which characterizes these models, they inherently suffer from two fundamental limitations: first, indistinguishable node embeddings due to heterophilic node aggregation (known as over-smoothing), and second, impaired message passing due to aggregation through graph bottlenecks (known as over-squashing). These challenges hinder the model expressiveness and prevent us from using deeper models to capture long-range node dependencies within the graph. Popular solutions in the literature are either too expensive to process large graphs due to high time complexity or do not generalize across all graph topologies. To address these limitations, we propose DuoGNN, a scalable and generalizable architecture which leverages topology to decouple homophilic and heterophilic edges and capture both short-range and long-range interactions. Our three core contributions introduce (i) a topological edge-filtering algorithm which extracts homophilic interactions and enables the model to generalize well for any graph topology, (ii) a heterophilic graph condensation technique which extracts heterophilic interactions and ensures scalability, and (iii) a dual homophilic and heterophilic aggregation pipeline which prevents over-smoothing and over-squashing during the message passing. We benchmark our model on medical and non-medical node classification datasets and compare it with its variants, showing consistent improvements across all tasks. Our DuoGNN code is available at https://github.com/basiralab/DuoGNN.

Link prediction is a critical problem in graph learning with broad applications such as recommender systems and knowledge graph completion. Numerous research efforts have been directed at solving this problem, including approaches based on similarity metrics and Graph Neural Networks (GNN). However, most existing solutions are still rooted in conventional supervised learning, which makes it challenging to adapt over time to changing customer interests and to address the inherent dilemma of exploitation versus exploration in link prediction. To tackle these challenges, this paper reformulates link prediction as a sequential decision-making process, where each link prediction interaction occurs sequentially. We propose a novel fusion algorithm, PRB (PageRank Bandits), which is the first to combine contextual bandits with PageRank for collaborative exploitation and exploration. We also introduce a new reward formulation and provide a theoretical performance guarantee for PRB. Finally, we extensively evaluate PRB in both online and offline settings, comparing it with bandit-based and graph-based methods. The empirical success of PRB demonstrates the value of the proposed fusion approach. Our code is released at https://github.com/jiaruzouu/PRB.

Accepted to NeurIPS 2024

Discovering human cognitive and emotional states using multi-modal physiological signals draws attention across various research applications. Physiological responses of the human body are influenced by human cognition and commonly used to analyze cognitive states. From a network science perspective, the interactions of these heterogeneous physiological modalities in a graph structure may provide insightful information to support prediction of cognitive states. However, there is no clue to derive exact connectivity between heterogeneous modalities and there exists a hierarchical structure of sub-modalities. Existing graph neural networks are designed to learn on non-hierarchical homogeneous graphs with pre-defined graph structures; they failed to learn from hierarchical, multi-modal physiological data without a pre-defined graph structure. To this end, we propose a hierarchical heterogeneous graph generative network (H2G2-Net) that automatically learns a graph structure without domain knowledge, as well as a powerful representation on the hierarchical heterogeneous graph in an end-to-end fashion. We validate the proposed method on the CogPilot dataset that consists of multi-modal physiological signals. Extensive experiments demonstrate that our proposed method outperforms the state-of-the-art GNNs by 5%-20% in prediction accuracy.

Paper accepted in Human-Centric Representation Learning workshop at AAAI 2024 (https://hcrl-workshop.github.io/2024/)

Recent advancements in computational chemistry have leveraged the power of trans-former-based language models, such as MoLFormer, pre-trained using a vast amount of simplified molecular-input line-entry system (SMILES) sequences, to understand and predict molecular properties and activities, a critical step in fields like drug discovery and materials science. To further improve performance, researchers have introduced graph neural networks with graph-based molecular representations, such as GEM, incorporating the topology, geometry, 2D or even 3D structures of molecules into pre-training. While most of molecular graphs in existing studies were automatically converted from SMILES sequences, it is to assume that transformer-based language models might be able to implicitly learn structure-aware representations from SMILES sequences. In this paper, we propose \ours{} -- a SMILES-based \underline{\em M}olecular \underline{\em L}anguage \underline{\em M}odel, which randomly masking SMILES subsequences corresponding to specific molecular \underline{\em F}unctional \underline{\em G}roups to incorporate structure information of atoms during the pre-training phase. This technique aims to compel the model to better infer molecular structures and properties, thus enhancing its predictive capabilities. Extensive experimental evaluations across 11 benchmark classification and regression tasks in the chemical domain demonstrate the robustness and superiority of \ours{}. Our findings reveal that \ours{} outperforms existing pre-training models, either based on SMILES or graphs, in 9 out of the 11 downstream tasks, ranking as a close second in the remaining ones.

Rating is a typical user explicit feedback that visually reflects how much a user likes a related item. The (rating) matrix completion is essentially a rating prediction process, which is also a significant problem in recommender systems. Recently, graph neural networks (GNNs) have been widely used in matrix completion, which captures users' preferences over items by formulating a rating matrix as a bipartite graph. However, existing methods are susceptible due to data sparsity and long-tail distribution in real-world scenarios. Moreover, the messaging mechanism of GNNs makes it difficult to capture high-order correlations and constraints between nodes, which are essentially useful in recommendation tasks. To tackle these challenges, we propose a Multi-Channel Hypergraph Contrastive Learning framework for matrix completion, named MHCL. Specifically, MHCL adaptively learns hypergraph structures to capture high-order correlations between nodes and jointly captures local and global collaborative relationships through attention-based cross-view aggregation. Additionally, to consider the magnitude and order information of ratings, we treat different rating subgraphs as different channels, encourage alignment between adjacent ratings, and further achieve the mutual enhancement between different ratings through multi-channel cross-rating contrastive learning. Extensive experiments on five public datasets demonstrate that the proposed method significantly outperforms the current state-of-the-art approaches.

In this study, we address the challenge of learning generalizable policies for compositional tasks defined by logical specifications. These tasks consist of multiple temporally extended sub-tasks. Due to the sub-task inter-dependencies and sparse reward issue in long-horizon tasks, existing reinforcement learning (RL) approaches, such as task-conditioned and goal-conditioned policies, continue to struggle with slow convergence and sub-optimal performance in generalizing to compositional tasks. To overcome these limitations, we introduce a new hierarchical RL framework that enhances the efficiency and optimality of task generalization. At the high level, we present an implicit planner specifically designed for generalizing compositional tasks. This planner selects the next sub-task and estimates the multi-step return for completing the remaining task to complete from the current state. It learns a latent transition model and performs planning in the latent space by using a graph neural network (GNN). Subsequently, the high-level planner's selected sub-task guides the low-level agent to effectively handle long-horizon tasks, while the multi-step return encourages the low-level policy to account for future sub-task dependencies, enhancing its optimality. We conduct comprehensive experiments to demonstrate the framework's advantages over previous methods in terms of both efficiency and optimality.

Accurate forecasting of spatiotemporal data remains challenging due to complex spatial dependencies and temporal dynamics. The inherent uncertainty and variability in such data often render deterministic models insufficient, prompting a shift towards probabilistic approaches, where diffusion-based generative models have emerged as effective solutions. In this paper, we present ProGen, a novel framework for probabilistic spatiotemporal time series forecasting that leverages Stochastic Differential Equations (SDEs) and diffusion-based generative modeling techniques in the continuous domain. By integrating a novel denoising score model, graph neural networks, and a tailored SDE, ProGen provides a robust solution that effectively captures spatiotemporal dependencies while managing uncertainty. Our extensive experiments on four benchmark traffic datasets demonstrate that ProGen outperforms state-of-the-art deterministic and probabilistic models. This work contributes a continuous, diffusion-based generative approach to spatiotemporal forecasting, paving the way for future research in probabilistic modeling and stochastic processes.

Collaborative filtering (CF) models have demonstrated remarkable performance in recommender systems, which represent users and items as embedding vectors. Recently, due to the powerful modeling capability of graph neural networks for user-item interaction graphs, graph-based CF models have gained increasing attention. They encode each user/item and its subgraph into a single super vector by combining graph embeddings after each graph convolution. However, each hop of the neighbor in the user-item subgraphs carries a specific semantic meaning. Encoding all subgraph information into single vectors and inferring user-item relations with dot products can weaken the semantic information between user and item subgraphs, thus leaving untapped potential. Exploiting this untapped potential provides insight into improving performance for existing recommendation models. To this end, we propose the Graph Cross-correlated Network for Recommendation (GCR), which serves as a general recommendation paradigm that explicitly considers correlations between user/item subgraphs. GCR first introduces the Plain Graph Representation (PGR) to extract information directly from each hop of neighbors into corresponding PGR vectors. Then, GCR develops Cross-Correlated Aggregation (CCA) to construct possible cross-correlated terms between PGR vectors of user/item subgraphs. Finally, GCR comprehensively incorporates the cross-correlated terms for recommendations. Experimental results show that GCR outperforms state-of-the-art models on both interaction prediction and click-through rate prediction tasks.

14 pages, accepted by TKDE

Next point-of-interest (POI) recommendation aims to predict a user's next destination based on sequential check-in history and a set of POI candidates. Graph neural networks (GNNs) have demonstrated a remarkable capability in this endeavor by exploiting the extensive global collaborative signals present among POIs. However, most of the existing graph-based approaches construct graph structures based on pre-defined heuristics, failing to consider inherent hierarchical structures of POI features such as geographical locations and visiting peaks, or suffering from noisy and incomplete structures in graphs. To address the aforementioned issues, this paper presents a novel Bi-level Graph Structure Learning (BiGSL) for next POI recommendation. BiGSL first learns a hierarchical graph structure to capture the fine-to-coarse connectivity between POIs and prototypes, and then uses a pairwise learning module to dynamically infer relationships between POI pairs and prototype pairs. Based on the learned bi-level graphs, our model then employs a multi-relational graph network that considers both POI- and prototype-level neighbors, resulting in improved POI representations. Our bi-level structure learning scheme is more robust to data noise and incompleteness, and improves the exploration ability for recommendation by alleviating sparsity issues. Experimental results on three real-world datasets demonstrate the superiority of our model over existing state-of-the-art methods, with a significant improvement in recommendation accuracy and exploration performance.

Accepted by IEEE Transactions on Knowledge and Data Engineering

The "pre-train, prompt-tuning'' paradigm has demonstrated impressive performance for tuning pre-trained heterogeneous graph neural networks (HGNNs) by mitigating the gap between pre-trained models and downstream tasks. However, most prompt-tuning-based works may face at least two limitations: (i) the model may be insufficient to fit the graph structures well as they are generally ignored in the prompt-tuning stage, increasing the training error to decrease the generalization ability; and (ii) the model may suffer from the limited labeled data during the prompt-tuning stage, leading to a large generalization gap between the training error and the test error to further affect the model generalization. To alleviate the above limitations, we first derive the generalization error bound for existing prompt-tuning-based methods, and then propose a unified framework that combines two new adapters with potential labeled data extension to improve the generalization of pre-trained HGNN models. Specifically, we design dual structure-aware adapters to adaptively fit task-related homogeneous and heterogeneous structural information. We further design a label-propagated contrastive loss and two self-supervised losses to optimize dual adapters and incorporate unlabeled nodes as potential labeled data. Theoretical analysis indicates that the proposed method achieves a lower generalization error bound than existing methods, thus obtaining superior generalization ability. Comprehensive experiments demonstrate the effectiveness and generalization of the proposed method on different downstream tasks.

Traditional Graph Neural Networks (GNNs) rely on network homophily, which can lead to performance degradation due to over-smoothing in many real-world heterophily scenarios. Recent studies analyze the smoothing effect (separability) after message-passing (MP), depending on the expectation of node features. Regarding separability gain, they provided theoretical backgrounds on over-smoothing caused by various propagation schemes, including positive, signed, and blocked MPs. More recently, by extending these theorems, some works have suggested improvements in signed propagation under multiple classes. However, prior works assume that the error ratio of all propagation schemes is fixed, failing to investigate this phenomenon correctly. To solve this problem, we propose a novel method for estimating homophily and edge error ratio, integrated with dynamic selection between blocked and signed propagation during training. Our theoretical analysis, supported by extensive experiments, demonstrates that blocking MP can be more effective than signed propagation under high edge error ratios, improving the performance in both homophilic and heterophilic graphs.

Federated graph learning is an emerging field with significant practical challenges. While many algorithms have been proposed to enhance the accuracy of training graph neural networks, e.g., for node classification problems on large graphs, in a federated manner, their system performance is often overlooked, even though it is crucial for real-world deployment. To address this gap, we introduce FedGraph, a research library built for practical distributed deployment and benchmarking in federated graph learning. FedGraph supports a range of state-of-the-art graph learning methods and includes built-in profiling tools to evaluate system performance, focusing specifically on communication and computation costs during training. Unlike existing benchmark platforms, FedGraph natively incorporates homomorphic encryption to enhance privacy preservation and facilitates the development of practical applications by enabling distributed training across multiple physical machines, providing an evaluation framework that can guide the system design of future federated graph learning algorithms. Leveraging these optimizations, we use FedGraph to demonstrate the first privacy-preserving federated learning system to run on graphs with 100 million nodes.

https://github.com/FedGraph/fedgraph

Recent advances in machine learning research have produced powerful neural graph embedding methods, which learn useful, low-dimensional vector representations of network data. These neural methods for graph embedding excel in graph machine learning tasks and are now widely adopted. However, how and why these methods work -- particularly how network structure gets encoded in the embedding -- remain largely unexplained. Here, we show that node2vec -- shallow, linear neural network -- encodes communities into separable clusters better than random partitioning down to the information-theoretic detectability limit for the stochastic block models. We show that this is due to the equivalence between the embedding learned by node2vec and the spectral embedding via the eigenvectors of the symmetric normalized Laplacian matrix. Numerical simulations demonstrate that node2vec is capable of learning communities on sparse graphs generated by the stochastic blockmodel, as well as on sparse degree-heterogeneous networks. Our results highlight the features of graph neural networks that enable them to separate communities in embedding space.

We present our work on developing and training scalable, trustworthy, and energy-efficient predictive graph foundation models (GFMs) using HydraGNN, a multi-headed graph convolutional neural network architecture. HydraGNN expands the boundaries of graph neural network (GNN) computations in both training scale and data diversity. It abstracts over message passing algorithms, allowing both reproduction of and comparison across algorithmic innovations that define nearest-neighbor convolution in GNNs. This work discusses a series of optimizations that have allowed scaling up the GFMs training to tens of thousands of GPUs on datasets consisting of hundreds of millions of graphs. Our GFMs use multi-task learning (MTL) to simultaneously learn graph-level and node-level properties of atomistic structures, such as energy and atomic forces. Using over 154 million atomistic structures for training, we illustrate the performance of our approach along with the lessons learned on two state-of-the-art United States Department of Energy (US-DOE) supercomputers, namely the Perlmutter petascale system at the National Energy Research Scientific Computing Center and the Frontier exascale system at Oak Ridge Leadership Computing Facility. The HydraGNN architecture enables the GFM to achieve near-linear strong scaling performance using more than 2,000 GPUs on Perlmutter and 16,000 GPUs on Frontier.

Graph Neural Networks (GNNs) excel across various applications but remain vulnerable to adversarial attacks, particularly Graph Injection Attacks (GIAs), which inject malicious nodes into the original graph and pose realistic threats. Text-attributed graphs (TAGs), where nodes are associated with textual features, are crucial due to their prevalence in real-world applications and are commonly used to evaluate these vulnerabilities. However, existing research only focuses on embedding-level GIAs, which inject node embeddings rather than actual textual content, limiting their applicability and simplifying detection. In this paper, we pioneer the exploration of GIAs at the text level, presenting three novel attack designs that inject textual content into the graph. Through theoretical and empirical analysis, we demonstrate that text interpretability, a factor previously overlooked at the embedding level, plays a crucial role in attack strength. Among the designs we investigate, the Word-frequency-based Text-level GIA (WTGIA) is particularly notable for its balance between performance and interpretability. Despite the success of WTGIA, we discover that defenders can easily enhance their defenses with customized text embedding methods or large language model (LLM)--based predictors. These insights underscore the necessity for further research into the potential and practical significance of text-level GIAs.

Accepted by NeurIPS 2024

Circuit representation learning is increasingly pivotal in Electronic Design Automation (EDA), serving various downstream tasks with enhanced model efficiency and accuracy. One notable work, DeepSeq, has pioneered sequential circuit learning by encoding temporal correlations. However, it suffers from significant limitations including prolonged execution times and architectural inefficiencies. To address these issues, we introduce DeepSeq2, a novel framework that enhances the learning of sequential circuits, by innovatively mapping it into three distinct embedding spaces-structure, function, and sequential behavior-allowing for a more nuanced representation that captures the inherent complexities of circuit dynamics. By employing an efficient Directed Acyclic Graph Neural Network (DAG-GNN) that circumvents the recursive propagation used in DeepSeq, DeepSeq2 significantly reduces execution times and improves model scalability. Moreover, DeepSeq2 incorporates a unique supervision mechanism that captures transitioning behaviors within circuits more effectively. DeepSeq2 sets a new benchmark in sequential circuit representation learning, outperforming prior works in power estimation and reliability analysis.

Graph Neural Networks (GNNs) have shown great performance in various tasks, with the core idea of learning from data labels and aggregating messages within the neighborhood of nodes. However, the common challenges in graphs are twofold: insufficient accurate (high-quality) labels and limited neighbors for nodes, resulting in weak GNNs. Existing graph augmentation methods typically address only one of these challenges, often adding training costs or relying on oversimplified or knowledge-intensive strategies, limiting their generalization. To simultaneously address both challenges faced by graphs in a generalized way, we propose an elegant method called IntraMix. Considering the incompatibility of vanilla Mixup with the complex topology of graphs, IntraMix innovatively employs Mixup among inaccurate labeled data of the same class, generating high-quality labeled data at minimal cost. Additionally, it finds data with high confidence of being clustered into the same group as the generated data to serve as their neighbors, thereby enriching the neighborhoods of graphs. IntraMix efficiently tackles both issues faced by graphs and challenges the prior notion of the limited effectiveness of Mixup in node classification. IntraMix is a theoretically grounded plug-in-play method that can be readily applied to all GNNs. Extensive experiments demonstrate the effectiveness of IntraMix across various GNNs and datasets. Our code is available at: https://github.com/Zhengsh123/IntraMix.

Accepted by NeurIPS2024

Brain graph super-resolution (SR) is an under-explored yet highly relevant task in network neuroscience. It circumvents the need for costly and time-consuming medical imaging data collection, preparation, and processing. Current SR methods leverage graph neural networks (GNNs) thanks to their ability to natively handle graph-structured datasets. However, most GNNs perform node feature learning, which presents two significant limitations: (1) they require computationally expensive methods to learn complex node features capable of inferring connectivity strength or edge features, which do not scale to larger graphs; and (2) computations in the node space fail to adequately capture higher-order brain topologies such as cliques and hubs. However, numerous studies have shown that brain graph topology is crucial in identifying the onset and presence of various neurodegenerative disorders like Alzheimer and Parkinson. Motivated by these challenges and applications, we propose our STP-GSR framework. It is the first graph SR architecture to perform representation learning in higher-order topological space. Specifically, using the primal-dual graph formulation from graph theory, we develop an efficient mapping from the edge space of our low-resolution (LR) brain graphs to the node space of a high-resolution (HR) dual graph. This approach ensures that node-level computations on this dual graph correspond naturally to edge-level learning on our HR brain graphs, thereby enforcing strong topological consistency within our framework. Additionally, our framework is GNN layer agnostic and can easily learn from smaller, scalable GNNs, reducing computational requirements. We comprehensively benchmark our framework across seven key topological measures and observe that it significantly outperforms the previous state-of-the-art methods and baselines.

Accepted to PRIME-MICCAI-2024

In recent years, significant efforts have been made to refine the design of Graph Neural Network (GNN) layers, aiming to overcome diverse challenges, such as limited expressive power and oversmoothing. Despite their widespread adoption, the incorporation of off-the-shelf normalization layers like BatchNorm or InstanceNorm within a GNN architecture may not effectively capture the unique characteristics of graph-structured data, potentially reducing the expressive power of the overall architecture. Moreover, existing graph-specific normalization layers often struggle to offer substantial and consistent benefits. In this paper, we propose GRANOLA, a novel graph-adaptive normalization layer. Unlike existing normalization layers, GRANOLA normalizes node features by adapting to the specific characteristics of the graph, particularly by generating expressive representations of its neighborhood structure, obtained by leveraging the propagation of Random Node Features (RNF) in the graph. We present theoretical results that support our design choices. Our extensive empirical evaluation of various graph benchmarks underscores the superior performance of GRANOLA over existing normalization techniques. Furthermore, GRANOLA emerges as the top-performing method among all baselines within the same time complexity of Message Passing Neural Networks (MPNNs).

Goal-conditioned reinforcement learning is a powerful way to control an AI agent's behavior at runtime. That said, popular goal representations, e.g., target states or natural language, are either limited to Markovian tasks or rely on ambiguous task semantics. We propose representing temporal goals using compositions of deterministic finite automata (cDFAs) and use cDFAs to guide RL agents. cDFAs balance the need for formal temporal semantics with ease of interpretation: if one can understand a flow chart, one can understand a cDFA. On the other hand, cDFAs form a countably infinite concept class with Boolean semantics, and subtle changes to the automaton can result in very different tasks, making them difficult to condition agent behavior on. To address this, we observe that all paths through a DFA correspond to a series of reach-avoid tasks and propose pre-training graph neural network embeddings on "reach-avoid derived" DFAs. Through empirical evaluation, we demonstrate that the proposed pre-training method enables zero-shot generalization to various cDFA task classes and accelerated policy specialization without the myopic suboptimality of hierarchical methods.

This paper introduces a new learning-based method, NASM, for anisotropic surface meshing. Our key idea is to propose a graph neural network to embed an input mesh into a high-dimensional (high-d) Euclidean embedding space to preserve curvature-based anisotropic metric by using a dot product loss between high-d edge vectors. This can dramatically reduce the computational time and increase the scalability. Then, we propose a novel feature-sensitive remeshing on the generated high-d embedding to automatically capture sharp geometric features. We define a high-d normal metric, and then derive an automatic differentiation on a high-d centroidal Voronoi tessellation (CVT) optimization with the normal metric to simultaneously preserve geometric features and curvature anisotropy that exhibit in the original 3D shapes. To our knowledge, this is the first time that a deep learning framework and a large dataset are proposed to construct a high-d Euclidean embedding space for 3D anisotropic surface meshing. Experimental results are evaluated and compared with the state-of-the-art in anisotropic surface meshing on a large number of surface models from Thingi10K dataset as well as tested on extensive unseen 3D shapes from Multi-Garment Network dataset and FAUST human dataset.

SIGGRAPH Asia 2024 (Conference Track)

Graph Neural Networks (GNNs) often perform better for high-degree nodes than low-degree nodes on node classification tasks. This degree bias can reinforce social marginalization by, e.g., privileging celebrities and other high-degree actors in social networks during social and content recommendation. While researchers have proposed numerous hypotheses for why GNN degree bias occurs, we find via a survey of 38 degree bias papers that these hypotheses are often not rigorously validated, and can even be contradictory. Thus, we provide an analysis of the origins of degree bias in message-passing GNNs with different graph filters. We prove that high-degree test nodes tend to have a lower probability of misclassification regardless of how GNNs are trained. Moreover, we show that degree bias arises from a variety of factors that are associated with a node's degree (e.g., homophily of neighbors, diversity of neighbors). Furthermore, we show that during training, some GNNs may adjust their loss on low-degree nodes more slowly than on high-degree nodes; however, with sufficiently many epochs of training, message-passing GNNs can achieve their maximum possible training accuracy, which is not significantly limited by their expressive power. Throughout our analysis, we connect our findings to previously-proposed hypotheses for the origins of degree bias, supporting and unifying some while drawing doubt to others. We validate our theoretical findings on 8 common real-world networks, and based on our theoretical and empirical insights, describe a roadmap to alleviate degree bias.

Accepted to NeurIPS 2024

Power grids are critical infrastructures of paramount importance to modern society and, therefore, engineered to operate under diverse conditions and failures. The ongoing energy transition poses new challenges for the decision-makers and system operators. Therefore, developing grid analysis algorithms is important for supporting reliable operations. These key tools include power flow analysis and system security analysis, both needed for effective operational and strategic planning. The literature review shows a growing trend of machine learning (ML) models that perform these analyses effectively. In particular, Graph Neural Networks (GNNs) stand out in such applications because of the graph-based structure of power grids. However, there is a lack of publicly available graph datasets for training and benchmarking ML models in electrical power grid applications. First, we present PowerGraph, which comprises GNN-tailored datasets for i) power flows, ii) optimal power flows, and iii) cascading failure analyses of power grids. Second, we provide ground-truth explanations for the cascading failure analysis. Finally, we perform a complete benchmarking of GNN methods for node-level and graph-level tasks and explainability. Overall, PowerGraph is a multifaceted GNN dataset for diverse tasks that includes power flow and fault scenarios with real-world explanations, providing a valuable resource for developing improved GNN models for node-level, graph-level tasks and explainability methods in power system modeling. The dataset is available at https://figshare.com/articles/dataset/PowerGraph/22820534 and the code at https://github.com/PowerGraph-Datasets.

21 pages, 8 figures, conference paper

Scaling has been critical in improving model performance and generalization in machine learning. It involves how a model's performance changes with increases in model size or input data, as well as how efficiently computational resources are utilized to support this growth. Despite successes in other areas, the study of scaling in Neural Network Interatomic Potentials (NNIPs) remains limited. NNIPs act as surrogate models for ab initio quantum mechanical calculations. The dominant paradigm here is to incorporate many physical domain constraints into the model, such as rotational equivariance. We contend that these complex constraints inhibit the scaling ability of NNIPs, and are likely to lead to performance plateaus in the long run. In this work, we take an alternative approach and start by systematically studying NNIP scaling strategies. Our findings indicate that scaling the model through attention mechanisms is efficient and improves model expressivity. These insights motivate us to develop an NNIP architecture designed for scalability: the Efficiently Scaled Attention Interatomic Potential (EScAIP). EScAIP leverages a multi-head self-attention formulation within graph neural networks, applying attention at the neighbor-level representations. Implemented with highly-optimized attention GPU kernels, EScAIP achieves substantial gains in efficiency--at least 10x faster inference, 5x less memory usage--compared to existing NNIPs. EScAIP also achieves state-of-the-art performance on a wide range of datasets including catalysts (OC20 and OC22), molecules (SPICE), and materials (MPTrj). We emphasize that our approach should be thought of as a philosophy rather than a specific model, representing a proof-of-concept for developing general-purpose NNIPs that achieve better expressivity through scaling, and continue to scale efficiently with increased computational resources and training data.

Accepted to NeurIPS 2024

Graph learning is naturally well suited for use in symbolic, object-centric planning due to its ability to exploit relational structures exhibited in planning domains and to take as input planning instances with arbitrary numbers of objects. Numeric planning is an extension of symbolic planning in which states may now also exhibit numeric variables. In this work, we propose data-efficient and interpretable machine learning models for learning to solve numeric planning tasks. This involves constructing a new graph kernel for graphs with both continuous and categorical attributes, as well as new optimisation methods for learning heuristic functions for numeric planning. Experiments show that our graph kernels are vastly more efficient and generalise better than graph neural networks for numeric planning, and also yield competitive coverage performance compared to domain-independent numeric planners. Code is available at https://github.com/DillonZChen/goose

Extended version of NeurIPS 2024 paper

Introduction: Tracing the spread of ideas and the presence of influence is a question of special importance across a wide range of disciplines, ranging from intellectual history to cultural analytics, computational social science, and the science of science. Method: We collect a corpus of open source journal articles, generate Knowledge Graph representations using the Gemini LLM, and attempt to predict the existence of citations between sampled pairs of articles using previously published methods and a novel Graph Neural Network based embedding model. Results: We demonstrate that our knowledge graph embedding method is superior at distinguishing pairs of articles with and without citation. Once trained, it runs efficiently and can be fine-tuned on specific corpora to suit individual researcher needs. Conclusion(s): This experiment demonstrates that the relationships encoded in a knowledge graph, especially the types of concepts brought together by specific relations can encode information capable of revealing intellectual influence. This suggests that further work in analyzing document level knowledge graphs to understand latent structures could provide valuable insights.

Graph Neural Networks (GNNs) have become essential in interpreting relational data across various domains, yet, they often struggle to generalize to unseen graph data that differs markedly from training instances. In this paper, we introduce a novel framework called General Retrieval-Augmented Graph Learning (RAGraph), which brings external graph data into the general graph foundation model to improve model generalization on unseen scenarios. On the top of our framework is a toy graph vector library that we established, which captures key attributes, such as features and task-specific label information. During inference, the RAGraph adeptly retrieves similar toy graphs based on key similarities in downstream tasks, integrating the retrieved data to enrich the learning context via the message-passing prompting mechanism. Our extensive experimental evaluations demonstrate that RAGraph significantly outperforms state-of-the-art graph learning methods in multiple tasks such as node classification, link prediction, and graph classification across both dynamic and static datasets. Furthermore, extensive testing confirms that RAGraph consistently maintains high performance without the need for task-specific fine-tuning, highlighting its adaptability, robustness, and broad applicability.

Graph Neural Networks (GNNs), a type of neural network that can learn from graph-structured data through neighborhood information aggregation, have shown superior performance in various downstream tasks. However, as the number of layers increases, node representations become indistinguishable, which is known as over-smoothing. To address this issue, many residual methods have emerged. In this paper, we focus on the over-smoothing issue and related residual methods. Firstly, we revisit over-smoothing from the perspective of overlapping neighborhood subgraphs, and based on this, we explain how residual methods can alleviate over-smoothing by integrating multiple orders neighborhood subgraphs to avoid the indistinguishability of the single high-order neighborhood subgraphs. Additionally, we reveal the drawbacks of previous residual methods, such as the lack of node adaptability and severe loss of high-order neighborhood subgraph information, and propose a \textbf{Posterior-Sampling-based, Node-Adaptive Residual module (PSNR)}. We theoretically demonstrate that PSNR can alleviate the drawbacks of previous residual methods. Furthermore, extensive experiments verify the superiority of the PSNR module in fully observed node classification and missing feature scenarios. Our code is available at https://github.com/jingbo02/PSNR-GNN.

In this work, we generalize the ideas of Kaiming initialization to Graph Neural Networks (GNNs) and propose a new scheme (G-Init) that reduces oversmoothing, leading to very good results in node and graph classification tasks. GNNs are commonly initialized using methods designed for other types of Neural Networks, overlooking the underlying graph topology. We analyze theoretically the variance of signals flowing forward and gradients flowing backward in the class of convolutional GNNs. We then simplify our analysis to the case of the GCN and propose a new initialization method. Our results indicate that the new method (G-Init) reduces oversmoothing in deep GNNs, facilitating their effective use. Experimental validation supports our theoretical findings, demonstrating the advantages of deep networks in scenarios with no feature information for unlabeled nodes (i.e., ``cold start'' scenario).

Graph Neural Networks (GNN) can capture the geometric properties of neural representations in EEG data. Here we utilise those to study how reinforcement-based motor learning affects neural activity patterns during motor planning, leveraging the inherent graph structure of EEG channels to capture the spatial relationships in brain activity. By exploiting task-specific symmetries, we define different pretraining strategies that not only improve model performance across all participant groups but also validate the robustness of the geometric representations. Explainability analysis based on the graph structures reveals consistent group-specific neural signatures that persist across pretraining conditions, suggesting stable geometric structures in the neural representations associated with motor learning and feedback processing. These geometric patterns exhibit partial invariance to certain task space transformations, indicating symmetries that enable generalisation across conditions while maintaining specificity to individual learning strategies. This work demonstrates how GNNs can uncover the effects of previous outcomes on motor planning, in a complex real-world task, providing insights into the geometric principles governing neural representations. Our experimental design bridges the gap between controlled experiments and ecologically valid scenarios, offering new insights into the organisation of neural representations during naturalistic motor learning, which may open avenues for exploring fundamental principles governing brain activity in complex tasks.

19 pages, 7 figures, accepted at the NeurIPS 2024 workshop on Symmetry and Geometry in Neural Representations (NeurReps 2024)

Mastering games is a hard task, as games can be extremely complex, and still fundamentally different in structure from one another. While the AlphaZero algorithm has demonstrated an impressive ability to learn the rules and strategy of a large variety of games, ranging from Go and Chess, to Atari games, its reliance on extensive computational resources and rigid Convolutional Neural Network (CNN) architecture limits its adaptability and scalability. A model trained to play on a $19\times 19$ Go board cannot be used to play on a smaller $13\times 13$ board, despite the similarity between the two Go variants. In this paper, we focus on Chess, and explore using a more generic Graph-based Representation of a game state, rather than a grid-based one, to introduce a more general architecture based on Graph Neural Networks (GNN). We also expand the classical Graph Attention Network (GAT) layer to incorporate edge-features, to naturally provide a generic policy output format. Our experiments, performed on smaller networks than the initial AlphaZero paper, show that this new architecture outperforms previous architectures with a similar number of parameters, being able to increase playing strength an order of magnitude faster. We also show that the model, when trained on a smaller $5\times 5$ variant of chess, is able to be quickly fine-tuned to play on regular $8\times 8$ chess, suggesting that this approach yields promising generalization abilities. Our code is available at https://github.com/akulen/AlphaGateau.

Graph Neural Networks (GNNs) have emerged as a dominant approach in graph representation learning, yet they often struggle to capture consistent similarity relationships among graphs. While graph kernel methods such as the Weisfeiler-Lehman subtree (WL-subtree) and Weisfeiler-Lehman optimal assignment (WLOA) kernels are effective in capturing similarity relationships, they rely heavily on predefined kernels and lack sufficient non-linearity for more complex data patterns. Our work aims to bridge the gap between neural network methods and kernel approaches by enabling GNNs to consistently capture relational structures in their learned representations. Given the analogy between the message-passing process of GNNs and WL algorithms, we thoroughly compare and analyze the properties of WL-subtree and WLOA kernels. We find that the similarities captured by WLOA at different iterations are asymptotically consistent, ensuring that similar graphs remain similar in subsequent iterations, thereby leading to superior performance over the WL-subtree kernel. Inspired by these findings, we conjecture that the consistency in the similarities of graph representations across GNN layers is crucial in capturing relational structures and enhancing graph classification performance. Thus, we propose a loss to enforce the similarity of graph representations to be consistent across different layers. Our empirical analysis verifies our conjecture and shows that our proposed consistency loss can significantly enhance graph classification performance across several GNN backbones on various datasets.

Message passing plays a vital role in graph neural networks (GNNs) for effective feature learning. However, the over-reliance on input topology diminishes the efficacy of message passing and restricts the ability of GNNs. Despite efforts to mitigate the reliance, existing study encounters message-passing bottlenecks or high computational expense problems, which invokes the demands for flexible message passing with low complexity. In this paper, we propose a novel dynamic message-passing mechanism for GNNs. It projects graph nodes and learnable pseudo nodes into a common space with measurable spatial relations between them. With nodes moving in the space, their evolving relations facilitate flexible pathway construction for a dynamic message-passing process. Associating pseudo nodes to input graphs with their measured relations, graph nodes can communicate with each other intermediately through pseudo nodes under linear complexity. We further develop a GNN model named $\mathtt{\mathbf{N^2}}$ based on our dynamic message-passing mechanism. $\mathtt{\mathbf{N^2}}$ employs a single recurrent layer to recursively generate the displacements of nodes and construct optimal dynamic pathways. Evaluation on eighteen benchmarks demonstrates the superior performance of $\mathtt{\mathbf{N^2}}$ over popular GNNs. $\mathtt{\mathbf{N^2}}$ successfully scales to large-scale benchmarks and requires significantly fewer parameters for graph classification with the shared recurrent layer.

Accepted by NeurIPS 2024

Designing effective graph neural networks (GNNs) with message passing has two fundamental challenges, i.e., determining optimal message-passing pathways and designing local aggregators. Previous methods of designing optimal pathways are limited with information loss on the input features. On the other hand, existing local aggregators generally fail to extract multi-scale features and approximate diverse operators under limited parameter scales. In contrast to these methods, Euclidean convolution has been proven as an expressive aggregator, making it a perfect candidate for GNN construction. However, the challenges of generalizing Euclidean convolution to graphs arise from the irregular structure of graphs. To bridge the gap between Euclidean space and graph topology, we propose a differentiable method that applies permutations to calibrate input graphs for Euclidean convolution. The permutations constrain all nodes in a row regardless of their input order and therefore enable the flexible generalization of Euclidean convolution to graphs. Based on the graph calibration, we propose the Compressed Convolution Network (CoCN) for hierarchical graph representation learning. CoCN follows local feature-learning and global parameter-sharing mechanisms of convolution neural networks. The whole model can be trained end-to-end, with compressed convolution applied to learn individual node features and their corresponding structure features. CoCN can further borrow successful practices from Euclidean convolution, including residual connection and inception mechanism. We validate CoCN on both node-level and graph-level benchmarks. CoCN achieves superior performance over competitive GNN baselines. Codes are available at https://github.com/sunjss/CoCN.

In this paper, we propose a novel activation function tailored specifically for graph data in Graph Neural Networks (GNNs). Motivated by the need for graph-adaptive and flexible activation functions, we introduce DiGRAF, leveraging Continuous Piecewise-Affine Based (CPAB) transformations, which we augment with an additional GNN to learn a graph-adaptive diffeomorphic activation function in an end-to-end manner. In addition to its graph-adaptivity and flexibility, DiGRAF also possesses properties that are widely recognized as desirable for activation functions, such as differentiability, boundness within the domain, and computational efficiency. We conduct an extensive set of experiments across diverse datasets and tasks, demonstrating a consistent and superior performance of DiGRAF compared to traditional and graph-specific activation functions, highlighting its effectiveness as an activation function for GNNs. Our code is available at https://github.com/ipsitmantri/DiGRAF.

In system analysis and design optimization, multiple computational models are typically available to represent a given physical system. These models can be broadly classified as high-fidelity models, which provide highly accurate predictions but require significant computational resources, and low-fidelity models, which are computationally efficient but less accurate. Multi-fidelity methods integrate high- and low-fidelity models to balance computational cost and predictive accuracy. This perspective paper provides an in-depth overview of the emerging field of machine learning-based multi-fidelity methods, with a particular emphasis on uncertainty quantification and optimization. For uncertainty quantification, a particular focus is on multi-fidelity graph neural networks, compared with multi-fidelity polynomial chaos expansion. For optimization, our emphasis is on multi-fidelity Bayesian optimization, offering a unified perspective on multi-fidelity priors and proposing an application strategy when the objective function is an integral or a weighted sum. We highlight the current state of the art, identify critical gaps in the literature, and outline key research opportunities in this evolving field.

This study introduces a novel approach to sentence-level relation extraction (RE) that integrates Graph Neural Networks (GNNs) with Large Language Models (LLMs) to generate contextually enriched support documents. By harnessing the power of LLMs to generate auxiliary information, our approach crafts an intricate graph representation of textual data. This graph is subsequently processed through a Graph Neural Network (GNN) to refine and enrich the embeddings associated with each entity ensuring a more nuanced and interconnected understanding of the data. This methodology addresses the limitations of traditional sentence-level RE models by incorporating broader contexts and leveraging inter-entity interactions, thereby improving the model's ability to capture complex relationships across sentences. Our experiments, conducted on the CrossRE dataset, demonstrate the effectiveness of our approach, with notable improvements in performance across various domains. The results underscore the potential of combining GNNs with LLM-generated context to advance the field of relation extraction.

In the context of escalating safety concerns across various domains, the tasks of Video Anomaly Detection (VAD) and Video Anomaly Recognition (VAR) have emerged as critically important for applications in intelligent surveillance, evidence investigation, violence alerting, etc. These tasks, aimed at identifying and classifying deviations from normal behavior in video data, face significant challenges due to the rarity of anomalies which leads to extremely imbalanced data and the impracticality of extensive frame-level data annotation for supervised learning. This paper introduces a novel hierarchical graph neural network (GNN) based model MissionGNN that addresses these challenges by leveraging a state-of-the-art large language model and a comprehensive knowledge graph for efficient weakly supervised learning in VAR. Our approach circumvents the limitations of previous methods by avoiding heavy gradient computations on large multimodal models and enabling fully frame-level training without fixed video segmentation. Utilizing automated, mission-specific knowledge graph generation, our model provides a practical and efficient solution for real-time video analysis without the constraints of previous segmentation-based or multimodal approaches. Experimental validation on benchmark datasets demonstrates our model's performance in VAD and VAR, highlighting its potential to redefine the landscape of anomaly detection and recognition in video surveillance systems.

Accepted to WACV 2025

We introduce a novel Dynamic Graph Neural Network (DGNN) architecture for solving conditional $m$-steps ahead forecasting problems in temporal financial networks. The proposed DGNN is validated on simulated data from a temporal financial network model capturing stylized features of Interest Rate Swaps (IRSs) transaction networks, where financial entities trade swap contracts dynamically and the network topology evolves conditionally on a reference rate. The proposed model is able to produce accurate conditional forecasts of net variation margins up to a $21$-day horizon by leveraging conditional information under pre-determined stress test scenarios. Our work shows that the network dynamics can be successfully incorporated into stress-testing practices, thus providing regulators and policymakers with a crucial tool for systemic risk monitoring.

Processing multidomain data defined on multiple graphs holds significant potential in various practical applications in computer science. However, current methods are mostly limited to discrete graph filtering operations. Tensorial partial differential equations on graphs (TPDEGs) provide a principled framework for modeling structured data across multiple interacting graphs, addressing the limitations of the existing discrete methodologies. In this paper, we introduce Continuous Product Graph Neural Networks (CITRUS) that emerge as a natural solution to the TPDEG. CITRUS leverages the separability of continuous heat kernels from Cartesian graph products to efficiently implement graph spectral decomposition. We conduct thorough theoretical analyses of the stability and over-smoothing properties of CITRUS in response to domain-specific graph perturbations and graph spectra effects on the performance. We evaluate CITRUS on well-known traffic and weather spatiotemporal forecasting datasets, demonstrating superior performance over existing approaches. The implementation codes are available at https://github.com/ArefEinizade2/CITRUS.

Message Passing Graph Neural Networks are known to suffer from two problems that are sometimes believed to be diametrically opposed: over-squashing and over-smoothing. The former results from topological bottlenecks that hamper the information flow from distant nodes and are mitigated by spectral gap maximization, primarily, by means of edge additions. However, such additions often promote over-smoothing that renders nodes of different classes less distinguishable. Inspired by the Braess phenomenon, we argue that deleting edges can address over-squashing and over-smoothing simultaneously. This insight explains how edge deletions can improve generalization, thus connecting spectral gap optimization to a seemingly disconnected objective of reducing computational resources by pruning graphs for lottery tickets. To this end, we propose a more effective spectral gap optimization framework to add or delete edges and demonstrate its effectiveness on large heterophilic datasets.

Accepted at NeurIPS 2024

Equivariant machine learning is an approach for designing deep learning models that respect the symmetries of the problem, with the aim of reducing model complexity and improving generalization. In this paper, we focus on an extension of shift equivariance, which is the basis of convolution networks on images, to general graphs. Unlike images, graphs do not have a natural notion of domain translation. Therefore, we consider the graph functional shifts as the symmetry group: the unitary operators that commute with the graph shift operator. Notably, such symmetries operate in the signal space rather than directly in the spatial space. We remark that each linear filter layer of a standard spectral graph neural network (GNN) commutes with graph functional shifts, but the activation function breaks this symmetry. Instead, we propose nonlinear spectral filters (NLSFs) that are fully equivariant to graph functional shifts and show that they have universal approximation properties. The proposed NLSFs are based on a new form of spectral domain that is transferable between graphs. We demonstrate the superior performance of NLSFs over existing spectral GNNs in node and graph classification benchmarks.

Multi-view clustering is an important machine learning task for multi-media data, encompassing various domains such as images, videos, and texts. Moreover, with the growing abundance of graph data, the significance of multi-view graph clustering (MVGC) has become evident. Most existing methods focus on graph neural networks (GNNs) to extract information from both graph structure and feature data to learn distinguishable node representations. However, traditional GNNs are designed with the assumption of homophilous graphs, making them unsuitable for widely prevalent heterophilous graphs. Several techniques have been introduced to enhance GNNs for heterophilous graphs. While these methods partially mitigate the heterophilous graph issue, they often neglect the advantages of traditional GNNs, such as their simplicity, interpretability, and efficiency. In this paper, we propose a novel multi-view graph clustering method based on dual-optimized adaptive graph reconstruction, named DOAGC. It mainly aims to reconstruct the graph structure adapted to traditional GNNs to deal with heterophilous graph issues while maintaining the advantages of traditional GNNs. Specifically, we first develop an adaptive graph reconstruction mechanism that accounts for node correlation and original structural information. To further optimize the reconstruction graph, we design a dual optimization strategy and demonstrate the feasibility of our optimization strategy through mutual information theory. Numerous experiments demonstrate that DOAGC effectively mitigates the heterophilous graph problem.

Accepted by ACM MM 2024

Despite the remarkable capabilities demonstrated by Graph Neural Networks (GNNs) in graph-related tasks, recent research has revealed the fairness vulnerabilities in GNNs when facing malicious adversarial attacks. However, all existing fairness attacks require manipulating the connectivity between existing nodes, which may be prohibited in reality. To this end, we introduce a Node Injection-based Fairness Attack (NIFA), exploring the vulnerabilities of GNN fairness in such a more realistic setting. In detail, NIFA first designs two insightful principles for node injection operations, namely the uncertainty-maximization principle and homophily-increase principle, and then optimizes injected nodes' feature matrix to further ensure the effectiveness of fairness attacks. Comprehensive experiments on three real-world datasets consistently demonstrate that NIFA can significantly undermine the fairness of mainstream GNNs, even including fairness-aware GNNs, by injecting merely 1% of nodes. We sincerely hope that our work can stimulate increasing attention from researchers on the vulnerability of GNN fairness, and encourage the development of corresponding defense mechanisms. Our code and data are released at: https://github.com/CGCL-codes/NIFA.

Accepted by NeurIPS 2024

Equivariant Graph Neural Networks (GNNs) that incorporate E(3) symmetry have achieved significant success in various scientific applications. As one of the most successful models, EGNN leverages a simple scalarization technique to perform equivariant message passing over only Cartesian vectors (i.e., 1st-degree steerable vectors), enjoying greater efficiency and efficacy compared to equivariant GNNs using higher-degree steerable vectors. This success suggests that higher-degree representations might be unnecessary. In this paper, we disprove this hypothesis by exploring the expressivity of equivariant GNNs on symmetric structures, including $k$-fold rotations and regular polyhedra. We theoretically demonstrate that equivariant GNNs will always degenerate to a zero function if the degree of the output representations is fixed to 1 or other specific values. Based on this theoretical insight, we propose HEGNN, a high-degree version of EGNN to increase the expressivity by incorporating high-degree steerable vectors while maintaining EGNN's efficiency through the scalarization trick. Our extensive experiments demonstrate that HEGNN not only aligns with our theoretical analyses on toy datasets consisting of symmetric structures, but also shows substantial improvements on more complicated datasets such as $N$-body and MD17. Our theoretical findings and empirical results potentially open up new possibilities for the research of equivariant GNNs.

Constructing atomic models from cryo-electron microscopy (cryo-EM) maps is a crucial yet intricate task in structural biology. While advancements in deep learning, such as convolutional neural networks (CNNs) and graph neural networks (GNNs), have spurred the development of sophisticated map-to-model tools like DeepTracer and ModelAngelo, their efficacy notably diminishes with low-resolution maps beyond 4 {\AA}. To address this shortfall, our research introduces DeepTracer-LowResEnhance, an innovative framework that synergizes a deep learning-enhanced map refinement technique with the power of AlphaFold. This methodology is designed to markedly improve the construction of models from low-resolution cryo-EM maps. DeepTracer-LowResEnhance was rigorously tested on a set of 37 protein cryo-EM maps, with resolutions ranging between 2.5 to 8.4 {\AA}, including 22 maps with resolutions lower than 4 {\AA}. The outcomes were compelling, demonstrating that 95.5\% of the low-resolution maps exhibited a significant uptick in the count of total predicted residues. This denotes a pronounced improvement in atomic model building for low-resolution maps. Additionally, a comparative analysis alongside Phenix's auto-sharpening functionality delineates DeepTracer-LowResEnhance's superior capability in rendering more detailed and precise atomic models, thereby pushing the boundaries of current computational structural biology methodologies.

Cognitive diagnosis (CD) utilizes students' existing studying records to estimate their mastery of unknown knowledge concepts, which is vital for evaluating their learning abilities. Accurate CD is extremely challenging because CD is associated with complex relationships and mechanisms among students, knowledge concepts, studying records, etc. However, existing approaches loosely consider these relationships and mechanisms by a non-end-to-end learning framework, resulting in sub-optimal feature extractions and fusions for CD. Different from them, this paper innovatively proposes an End-to-end Graph Neural Networks-based Cognitive Diagnosis (EGNN-CD) model. EGNN-CD consists of three main parts: knowledge concept network (KCN), graph neural networks-based feature extraction (GNNFE), and cognitive ability prediction (CAP). First, KCN constructs CD-related interaction by comprehensively extracting physical information from students, exercises, and knowledge concepts. Second, a four-channel GNNFE is designed to extract high-order and individual features from the constructed KCN. Finally, CAP employs a multi-layer perceptron to fuse the extracted features to predict students' learning abilities in an end-to-end learning way. With such designs, the feature extractions and fusions are guaranteed to be comprehensive and optimal for CD. Extensive experiments on three real datasets demonstrate that our EGNN-CD achieves significantly higher accuracy than state-of-the-art models in CD.

This paper proposes a fast system technology co-optimization (STCO) framework that optimizes power, performance, and area (PPA) for next-generation IC design, addressing the challenges and opportunities presented by novel materials and device architectures. We focus on accelerating the technology level of STCO using AI techniques, by employing graph neural network (GNN)-based approaches for both TCAD simulation and cell library characterization, which are interconnected through a unified compact model, collectively achieving over a 100X speedup over traditional methods. These advancements enable comprehensive STCO iterations with runtime speedups ranging from 1.9X to 14.1X and supports both emerging and traditional technologies.

This article has been accepted by the 61st Design Automation Conference(DAC)

Recently, pathological diagnosis has achieved superior performance by combining deep learning models with the multiple instance learning (MIL) framework using whole slide images (WSIs). However, the giga-pixeled nature of WSIs poses a great challenge for efficient MIL. Existing studies either do not consider global dependencies among instances, or use approximations such as linear attentions to model the pair-to-pair instance interactions, which inevitably brings performance bottlenecks. To tackle this challenge, we propose a framework named MamMIL for WSI analysis by cooperating the selective structured state space model (i.e., Mamba) with MIL, enabling the modeling of global instance dependencies while maintaining linear complexity. Specifically, considering the irregularity of the tissue regions in WSIs, we represent each WSI as an undirected graph. To address the problem that Mamba can only process 1D sequences, we further propose a topology-aware scanning mechanism to serialize the WSI graphs while preserving the topological relationships among the instances. Finally, in order to further perceive the topological structures among the instances and incorporate short-range feature interactions, we propose an instance aggregation block based on graph neural networks. Experiments show that MamMIL can achieve advanced performance than the state-of-the-art frameworks. The code can be accessed at https://github.com/Vison307/MamMIL.

6 pages, 2 figures. Accepted by IEEE International Conference on Bioinformatics and Biomedicine (BIBM)

Video crime detection is a significant application of computer vision and artificial intelligence. However, existing datasets primarily focus on detecting severe crimes by analyzing entire video clips, often neglecting the precursor activities (i.e., privacy violations) that could potentially prevent these crimes. To address this limitation, we present PV-VTT (Privacy Violation Video To Text), a unique multimodal dataset aimed at identifying privacy violations. PV-VTT provides detailed annotations for both video and text in scenarios. To ensure the privacy of individuals in the videos, we only provide video feature vectors, avoiding the release of any raw video data. This privacy-focused approach allows researchers to use the dataset while protecting participant confidentiality. Recognizing that privacy violations are often ambiguous and context-dependent, we propose a Graph Neural Network (GNN)-based video description model. Our model generates a GNN-based prompt with image for Large Language Model (LLM), which deliver cost-effective and high-quality video descriptions. By leveraging a single video frame along with relevant text, our method reduces the number of input tokens required, maintaining descriptive quality while optimizing LLM API-usage. Extensive experiments validate the effectiveness and interpretability of our approach in video description tasks and flexibility of our PV-VTT dataset.

Accepted to WACV 2025

We propose Scalable Message Passing Neural Networks (SMPNNs) and demonstrate that, by integrating standard convolutional message passing into a Pre-Layer Normalization Transformer-style block instead of attention, we can produce high-performing deep message-passing-based Graph Neural Networks (GNNs). This modification yields results competitive with the state-of-the-art in large graph transductive learning, particularly outperforming the best Graph Transformers in the literature, without requiring the otherwise computationally and memory-expensive attention mechanism. Our architecture not only scales to large graphs but also makes it possible to construct deep message-passing networks, unlike simple GNNs, which have traditionally been constrained to shallow architectures due to oversmoothing. Moreover, we provide a new theoretical analysis of oversmoothing based on universal approximation which we use to motivate SMPNNs. We show that in the context of graph convolutions, residual connections are necessary for maintaining the universal approximation properties of downstream learners and that removing them can lead to a loss of universality.

Out-of-distribution (OOD) generalization in Graph Neural Networks (GNNs) has gained significant attention due to its critical importance in graph-based predictions in real-world scenarios. Existing methods primarily focus on extracting a single causal subgraph from the input graph to achieve generalizable predictions. However, relying on a single subgraph can lead to susceptibility to spurious correlations and is insufficient for learning invariant patterns behind graph data. Moreover, in many real-world applications, such as molecular property prediction, multiple critical subgraphs may influence the target label property. To address these challenges, we propose a novel framework, SubGraph Aggregation (SuGAr), designed to learn a diverse set of subgraphs that are crucial for OOD generalization on graphs. Specifically, SuGAr employs a tailored subgraph sampler and diversity regularizer to extract a diverse set of invariant subgraphs. These invariant subgraphs are then aggregated by averaging their representations, which enriches the subgraph signals and enhances coverage of the underlying causal structures, thereby improving OOD generalization. Extensive experiments on both synthetic and real-world datasets demonstrate that \ours outperforms state-of-the-art methods, achieving up to a 24% improvement in OOD generalization on graphs. To the best of our knowledge, this is the first work to study graph OOD generalization by learning multiple invariant subgraphs.

Single-stage neural combinatorial optimization solvers have achieved near-optimal results on various small-scale combinatorial optimization (CO) problems without requiring expert knowledge. However, these solvers exhibit significant performance degradation when applied to large-scale CO problems. Recently, two-stage neural methods motivated by divide-and-conquer strategies have shown efficiency in addressing large-scale CO problems. Nevertheless, the performance of these methods highly relies on problem-specific heuristics in either the dividing or the conquering procedure, which limits their applicability to general CO problems. Moreover, these methods employ separate training schemes and ignore the interdependencies between the dividing and conquering strategies, often leading to sub-optimal solutions. To tackle these drawbacks, this article develops a unified neural divide-and-conquer framework (i.e., UDC) for solving general large-scale CO problems. UDC offers a Divide-Conquer-Reunion (DCR) training method to eliminate the negative impact of a sub-optimal dividing policy. Employing a high-efficiency Graph Neural Network (GNN) for global instance dividing and a fixed-length sub-path solver for conquering divided sub-problems, the proposed UDC framework demonstrates extensive applicability, achieving superior performance in 10 representative large-scale CO problems. The code is available at https://github.com/CIAM-Group/NCO_code/tree/main/single_objective/UDC-Large-scale-CO-master.

The European Union's Artificial Intelligence Act (AI Act) introduces comprehensive guidelines for the development and oversight of Artificial Intelligence (AI) and Machine Learning (ML) systems, with significant implications for Graph Neural Networks (GNNs). This paper addresses the unique challenges posed by the AI Act for GNNs, which operate on complex graph-structured data. The legislation's requirements for data management, data governance, robustness, human oversight, and privacy necessitate tailored strategies for GNNs. Our study explores the impact of these requirements on GNN training and proposes methods to ensure compliance. We provide an in-depth analysis of bias, robustness, explainability, and privacy in the context of GNNs, highlighting the need for fair sampling strategies and effective interpretability techniques. Our contributions fill the research gap by offering specific guidance for GNNs under the new legislative framework and identifying open questions and future research directions.

Machine learning (ML) potentials are a powerful tool in molecular modeling, enabling ab initio accuracy for comparably small computational costs. Nevertheless, all-atom simulations employing best-performing graph neural network architectures are still too expensive for applications requiring extensive sampling, such as free energy computations. Implicit solvent models could provide the necessary speed-up due to reduced degrees of freedom and faster dynamics. Here, we introduce a Solvation Free Energy Path Reweighting (ReSolv) framework to parametrize an implicit solvent ML potential for small organic molecules that accurately predicts the hydration free energy, an essential parameter in drug design and pollutant modeling. With a combination of top-down (experimental hydration free energy data) and bottom-up (ab initio data of molecules in a vacuum) learning, ReSolv bypasses the need for intractable ab initio data of molecules in explicit bulk solvent and does not have to resort to less accurate data-generating models. On the FreeSolv dataset, ReSolv achieves a mean absolute error close to average experimental uncertainty, significantly outperforming standard explicit solvent force fields. Compared to the explicit solvent ML potential, ReSolv offers a computational speedup of four orders of magnitude and attains closer agreement with experiments. The presented framework paves the way toward deep molecular models that are more accurate yet computationally cheaper than classical atomistic models.

Anomaly-based cyber threat detection using deep learning is on a constant growth in popularity for novel cyber-attack detection and forensics. A robust, efficient, and real-time threat detector in a large-scale operational enterprise network requires high accuracy, high fidelity, and a high throughput model to detect malicious activities. Traditional anomaly-based detection models, however, suffer from high computational overhead and low detection accuracy, making them unsuitable for real-time threat detection. In this work, we propose LogSHIELD, a highly effective graph-based anomaly detection model in host data. We present a real-time threat detection approach using frequency-domain analysis of provenance graphs. To demonstrate the significance of graph-based frequency analysis we proposed two approaches. Approach-I uses a Graph Neural Network (GNN) LogGNN and approach-II performs frequency domain analysis on graph node samples for graph embedding. Both approaches use a statistical clustering algorithm for anomaly detection. The proposed models are evaluated using a large host log dataset consisting of 774M benign logs and 375K malware logs. LogSHIELD explores the provenance graph to extract contextual and causal relationships among logs, exposing abnormal activities. It can detect stealthy and sophisticated attacks with over 98% average AUC and F1 scores. It significantly improves throughput, achieves an average detection latency of 0.13 seconds, and outperforms state-of-the-art models in detection time.

The emergence of large language models (LLMs) has revolutionized the way we interact with graphs, leading to a new paradigm called GraphLLM. Despite the rapid development of GraphLLM methods in recent years, the progress and understanding of this field remain unclear due to the lack of a benchmark with consistent experimental protocols. To bridge this gap, we introduce GLBench, the first comprehensive benchmark for evaluating GraphLLM methods in both supervised and zero-shot scenarios. GLBench provides a fair and thorough evaluation of different categories of GraphLLM methods, along with traditional baselines such as graph neural networks. Through extensive experiments on a collection of real-world datasets with consistent data processing and splitting strategies, we have uncovered several key findings. Firstly, GraphLLM methods outperform traditional baselines in supervised settings, with LLM-as-enhancers showing the most robust performance. However, using LLMs as predictors is less effective and often leads to uncontrollable output issues. We also notice that no clear scaling laws exist for current GraphLLM methods. In addition, both structures and semantics are crucial for effective zero-shot transfer, and our proposed simple baseline can even outperform several models tailored for zero-shot scenarios. The data and code of the benchmark can be found at https://github.com/NineAbyss/GLBench.

In recent years, spatio-temporal graph neural networks (GNNs) have attracted considerable interest in the field of time series analysis, due to their ability to capture dependencies among variables and across time points. The objective of the presented systematic literature review is hence to provide a comprehensive overview of the various modeling approaches and application domains of GNNs for time series classification and forecasting. A database search was conducted, and over 150 journal papers were selected for a detailed examination of the current state-of-the-art in the field. This examination is intended to offer to the reader a comprehensive collection of proposed models, links to related source code, available datasets, benchmark models, and fitting results. All this information is hoped to assist researchers in future studies. To the best of our knowledge, this is the first systematic literature review presenting a detailed comparison of the results of current spatio-temporal GNN models in different domains. In addition, in its final part this review discusses current limitations and challenges in the application of spatio-temporal GNNs, such as comparability, reproducibility, explainability, poor information capacity, and scalability.