Daily Papers

Table reasoning involves transforming natural language questions into corresponding answers based on the provided data table. Recent research exploits large language models (LLMs) to facilitate table reasoning, which however struggle with pattern recognition and lack support for visual-based pattern exploration. To address these limitations, we propose VisTR, a framework that leverages visualizations as representations to facilitate data pattern recognition and support cross-modal exploration. We describe VisTR as a process consisting of four major modules: 1) visualization alignment that utilizes multimodal LLMs to align visualizations across various modalities, including chart, text, and sketch; 2) visualization referencing that decomposes a table into multifaceted visualization references that comprehensively represent the table; 3) visualization pruning that incorporates data and retrieval pruning to excise visualization references with poor information and enhance retrieval efficiency; and 4) visualization interaction that offers an interactive visual interface with multimodal interactions for user-friendly table reasoning. Quantitative evaluation with existing multimodal LLMs demonstrates the effectiveness of the alignment model in cross-modal visualization pairings. We further illustrate the applicability of the proposed framework in various time-series table reasoning and exploration tasks.

Reconciliation has become an essential tool in multivariate point forecasting for hierarchical time series. However, there is still a lack of understanding of the theoretical properties of probabilistic Forecast Reconciliation techniques. Meanwhile, Conformal Prediction is a general framework with growing appeal that provides prediction sets with probabilistic guarantees in finite sample. In this paper, we propose a first step towards combining Conformal Prediction and Forecast Reconciliation by analyzing how including a reconciliation step in the Split Conformal Prediction (SCP) procedure enhances the resulting prediction sets. In particular, we show that the validity granted by SCP remains while improving the efficiency of the prediction sets. We also advocate a variation of the theoretical procedure for practical use. Finally, we illustrate these results with simulations.

Generating synthetic Electronic Health Records (EHRs) offers significant potential for data augmentation, privacy-preserving data sharing, and improving machine learning model training. We propose a novel tokenization strategy tailored for structured EHR data, which encompasses diverse data types such as covariates, ICD codes, and irregularly sampled time series. Using a GPT-like decoder-only transformer model, we demonstrate the generation of high-quality synthetic EHRs. Our approach is evaluated using the MIMIC-III dataset, and we benchmark the fidelity, utility, and privacy of the generated data against state-of-the-art models.

Multiple sclerosis (MS) is the leading cause of severe non-traumatic disability in young adults and its incidence is increasing worldwide. The variability of gait impairment in MS necessitates the development of a non-invasive, sensitive, and cost-effective tool for quantitative gait evaluation. The eGait movement sensor, designed to characterize human gait through unit quaternion time series (QTS) representing hip rotations, is a promising approach. However, the small sample sizes typical of clinical studies pose challenges for the stability of gait data analysis tools. To address these challenges, this article presents two key scientific contributions. First, a comprehensive framework is proposed for transforming QTS data into a form that preserves the essential geometric properties of gait while enabling the use of any tabular synthetic data generation method. Second, a synthetic data generation method is introduced, based on nearest neighbors weighting, which produces high-fidelity synthetic QTS data suitable for small datasets and private data environments. The effectiveness of the proposed method, is demonstrated through its application to MS gait data, showing very good fidelity and respect of the initial geometry of the data. Thanks to this work, we are able to produce synthetic data sets and work on the stability of clustering methods.

Temporal causal analysis means understanding the underlying causes behind observed variables over time. Deep learning based methods such as transformers are increasingly used to capture temporal dynamics and causal relationships beyond mere correlations. Recent works suggest self-attention weights of transformers as a useful indicator of causal links. We leverage this to propose a novel modification to the self-attention module to establish causal links between the variables of multivariate time-series data with varying lag dependencies. Our Sparse Attention Transformer captures causal relationships using a two-fold approach - performing temporal attention first followed by attention between the variables across the time steps masking them individually to compute Granger Causality indices. The key novelty in our approach is the ability of the model to assert importance and pick the most significant past time instances for its prediction task against manually feeding a fixed time lag value. We demonstrate the effectiveness of our approach via extensive experimentation on several synthetic benchmark datasets. Furthermore, we compare the performance of our model with the traditional Vector Autoregression based Granger Causality method that assumes fixed lag length.

Time series anomaly detection aims to identify unusual patterns in data or deviations from systems' expected behavior. The reconstruction-based methods are the mainstream in this task, which learn point-wise representation via unsupervised learning. However, the unlabeled anomaly points in training data may cause these reconstruction-based methods to learn and reconstruct anomalous data, resulting in the challenge of capturing normal patterns. In this paper, we propose a time series anomaly detection method based on implicit neural representation (INR) reconstruction, named TSINR, to address this challenge. Due to the property of spectral bias, TSINR enables prioritizing low-frequency signals and exhibiting poorer performance on high-frequency abnormal data. Specifically, we adopt INR to parameterize time series data as a continuous function and employ a transformer-based architecture to predict the INR of given data. As a result, the proposed TSINR method achieves the advantage of capturing the temporal continuity and thus is more sensitive to discontinuous anomaly data. In addition, we further design a novel form of INR continuous function to learn inter- and intra-channel information, and leverage a pre-trained large language model to amplify the intense fluctuations in anomalies. Extensive experiments demonstrate that TSINR achieves superior overall performance on both univariate and multivariate time series anomaly detection benchmarks compared to other state-of-the-art reconstruction-based methods. Our codes are available.

Accepted by SIGKDD 2025

Time series forecasting has played a pivotal role across various industries, including finance, transportation, energy, healthcare, and climate. Due to the abundant seasonal information they contain, timestamps possess the potential to offer robust global guidance for forecasting techniques. However, existing works primarily focus on local observations, with timestamps being treated merely as an optional supplement that remains underutilized. When data gathered from the real world is polluted, the absence of global information will damage the robust prediction capability of these algorithms. To address these problems, we propose a novel framework named GLAFF. Within this framework, the timestamps are modeled individually to capture the global dependencies. Working as a plugin, GLAFF adaptively adjusts the combined weights for global and local information, enabling seamless collaboration with any time series forecasting backbone. Extensive experiments conducted on nine real-world datasets demonstrate that GLAFF significantly enhances the average performance of widely used mainstream forecasting models by 12.5%, surpassing the previous state-of-the-art method by 5.5%.

Accepted by NeurIPS 2024

The increasing demand for sustainable energy solutions has driven the integration of digitalized buildings into the power grid, leveraging Internet-of-Things (IoT) technologies to enhance energy efficiency and operational performance. Despite their potential, effectively utilizing IoT point data within deep-learning frameworks presents significant challenges, primarily due to its inherent heterogeneity. This study investigates the diverse dimensions of IoT data heterogeneity in both intra-building and inter-building contexts, examining their implications for predictive modeling. A benchmarking analysis of state-of-the-art time series models highlights their performance on this complex dataset. The results emphasize the critical need for multi-modal data integration, domain-informed modeling, and automated data engineering pipelines. Additionally, the study advocates for collaborative efforts to establish high-quality public datasets, which are essential for advancing intelligent and sustainable energy management systems in digitalized buildings.

4 figures, 1 tables, 9 pages

This study investigates the application of Transfer Learning (TL) on Transformer architectures to enhance building energy consumption forecasting. Transformers are a relatively new deep learning architecture, which has served as the foundation for groundbreaking technologies such as ChatGPT. While TL has been studied in the past, prior studies considered either one data-centric TL strategy or used older deep learning models such as Recurrent Neural Networks or Convolutional Neural Networks. Here, we carry out an extensive empirical study on six different data-centric TL strategies and analyse their performance under varying feature spaces. In addition to the vanilla Transformer architecture, we also experiment with Informer and PatchTST, specifically designed for time series forecasting. We use 16 datasets from the Building Data Genome Project 2 to create building energy consumption forecasting models. Experimental results reveal that while TL is generally beneficial, especially when the target domain has no data, careful selection of the exact TL strategy should be made to gain the maximum benefit. This decision largely depends on the feature space properties such as the recorded weather features. We also note that PatchTST outperforms the other two Transformer variants (vanilla Transformer and Informer). Our findings advance the building energy consumption forecasting using advanced approaches like TL and Transformer architectures.

Time series foundation models are pre-trained on large datasets and are able to achieve state-of-the-art performance in diverse tasks. However, to date, there has been limited work demonstrating how well these models perform in medical applications, where labeled data can be scarce. Further, we observe that currently, the majority of time series foundation models either are univariate in nature, or assume channel independence, meaning that they handle multivariate time series but do not model how the different variables relate. In this paper, we propose a prompt-tuning-inspired fine-tuning technique, Generalized Prompt Tuning (Gen-P-Tuning), that enables us to adapt an existing univariate time series foundation model (treated as frozen) to handle multivariate time series prediction. Our approach provides a way to combine information across channels (variables) of multivariate time series. We demonstrate the effectiveness of our fine-tuning approach against various baselines on two MIMIC classification tasks, and on influenza-like illness forecasting.

Machine Learning for Health (ML4H 2024)

Monitoring agricultural activities is important to ensure food security. Remote sensing plays a significant role for large-scale continuous monitoring of cultivation activities. Time series remote sensing data were used for the generation of the cropping pattern. Classification algorithms are used to classify crop patterns and mapped agriculture land used. Some conventional classification methods including support vector machine (SVM) and decision trees were applied for crop pattern recognition. However, in this paper, we are proposing Deep Neural Network (DNN) based classification to improve the performance of crop pattern recognition and make a comparative analysis with two (2) other machine learning approaches including Naive Bayes and Random Forest.

Published in ICNTET2018: International Conference on New Trends in Engineering & Technology Tirupathi Highway, Tiruvallur Dist Chennai, India, September 7-8, 2018

The predict-then-optimize (PTO) framework is indispensable for addressing practical stochastic decision-making tasks. It consists of two crucial steps: initially predicting unknown parameters of an optimization model and subsequently solving the problem based on these predictions. Elmachtoub and Grigas [1] introduced the Smart Predict-then-Optimize (SPO) loss for the framework, which gauges the decision error arising from predicted parameters, and a convex surrogate, the SPO+ loss, which incorporates the underlying structure of the optimization model. The consistency of these different loss functions is guaranteed under the assumption of i.i.d. training data. Nevertheless, various types of data are often dependent, such as power load fluctuations over time. This dependent nature can lead to diminished model performance in testing or real-world applications. Motivated to make intelligent predictions for time series data, we present an autoregressive SPO method directly targeting the optimization problem at the decision stage in this paper, where the conditions of consistency are no longer met. Therefore, we first analyze the generalization bounds of the SPO loss within our autoregressive model. Subsequently, the uniform calibration results in Liu and Grigas [2] are extended in the proposed model. Finally, we conduct experiments to empirically demonstrate the effectiveness of the SPO+ surrogate compared to the absolute loss and the least squares loss, especially when the cost vectors are determined by stationary dynamical systems and demonstrate the relationship between normalized regret and mixing coefficients.

Reconstructing the physical complexity of many-body dynamical systems can be challenging. Starting from the trajectories of their constitutive units (raw data), typical approaches require selecting appropriate descriptors to convert them into time-series, which are then analyzed to extract interpretable information. However, identifying the most effective descriptor is often non-trivial. Here, we report a data-driven approach to compare the efficiency of various descriptors in extracting information from noisy trajectories and translating it into physically relevant insights. As a prototypical system with non-trivial internal complexity, we analyze molecular dynamics trajectories of an atomistic system where ice and water coexist in equilibrium near the solid/liquid transition temperature. We compare general and specific descriptors often used in aqueous systems: number of neighbors, molecular velocities, Smooth Overlap of Atomic Positions (SOAP), Local Environments and Neighbors Shuffling (LENS), Orientational Tetrahedral Order, and distance from the fifth neighbor ($d_5$). Using Onion Clustering -- an efficient unsupervised method for single-point time-series analysis -- we assess the maximum extractable information for each descriptor and rank them via a high-dimensional metric. Our results show that advanced descriptors like SOAP and LENS outperform classical ones due to higher signal-to-noise ratios. Nonetheless, even simple descriptors can rival or exceed advanced ones after local signal denoising. For example, $d_5$, initially among the weakest, becomes the most effective at resolving the system's non-local dynamical complexity after denoising. This work highlights the critical role of noise in information extraction from molecular trajectories and offers a data-driven approach to identify optimal descriptors for systems with characteristic internal complexity.

19 pages, 5 figures + 3 in supporting information (at the bottom of the manuscript)

Monitored Natural Attenuation (MNA) is gaining prominence as an effective method for managing soil and groundwater contamination due to its cost-efficiency and minimal environmental disruption. Despite its benefits, MNA necessitates extensive groundwater monitoring to ensure that contaminant levels decrease to meet safety standards. This study expands the capabilities of PyLEnM, a Python package designed for long-term environmental monitoring, by incorporating new algorithms to enhance its predictive and analytical functionalities. We introduce methods to estimate the timeframe required for contaminants like Sr-90 and I-129 to reach regulatory safety standards using linear regression and to forecast future contaminant levels with the Bidirectional Long Short-Term Memory (Bi-LSTM) networks. Additionally, Random Forest regression is employed to identify factors influencing the time to reach safety standards. Our methods are illustrated using data from the Savannah River Site (SRS) F-Area, where preliminary findings reveal a notable downward trend in contaminant levels, with variability linked to initial concentrations and groundwater flow dynamics. The Bi-LSTM model effectively predicts contaminant concentrations for the next four years, demonstrating the potential of advanced time series analysis to improve MNA strategies and reduce reliance on manual groundwater sampling. The code, along with its usage instructions, validation, and requirements, is available at: https://github.com/csplevuanh/pylenm_extension.

The paper will be withdrawn to fix some work issues with the sections on Bi-LSTM models

We propose Ichnos, a novel and flexible tool to estimate the carbon footprint of Nextflow workflows based on detailed workflow traces, CI time series, and power models. First, Ichnos takes as input the automatically-generated workflow trace produced by Nextflow. Use of these traces is an original contribution, ensuring that users do not need to manually monitor power consumption and enabling analysis of previously executed workflows. Next, Ichnos allows users to provide their own resource power model for utilised compute resources to accurately reflect processor settings, such as the processor frequency, instead of solely relying on a linear function. Finally, Ichnos converts estimated energy consumption to overall carbon emissions using fine-grained time-series CI data for each workflow task and only resorts to coarse-grained yearly averages where high-resolution location-based CI data are not available. Additionally, Ichnos reports estimated energy consumption and carbon emissions per task, providing greater granularity than existing methodologies and allowing users to identify which of their tasks have the largest footprint to address. We provide the implementation of Ichnos as open-source. We demonstrate our tool on traces of two real-world Nextflow workflows, compare the estimated energy consumption against RAPL and the GA methodology, and show the tool's functionality by varying the granularity of provided CI data and varying the processor frequency settings of assigned compute resources.

Extended Abstract for LOCO 2024. GitHub Repository: https://github.com/westkath/ichnos

We propose a nonstationary functional time series forecasting method with an application to age-specific mortality rates observed over the years. The method begins by taking the first-order differencing and estimates its long-run covariance function. Through eigen-decomposition, we obtain a set of estimated functional principal components and their associated scores for the differenced series. These components allow us to reconstruct the original functional data and compute the residuals. To model the temporal patterns in the residuals, we again perform dynamic functional principal component analysis and extract its estimated principal components and the associated scores for the residuals. As a byproduct, we introduce a geometrically decaying weighted approach to assign higher weights to the most recent data than those from the distant past. Using the Swedish age-specific mortality rates from 1751 to 2022, we demonstrate that the weighted dynamic functional factor model can produce more accurate point and interval forecasts, particularly for male series exhibiting higher volatility.

This paper is motivated by modeling the cycle-to-cycle variability associated with the resistive switching operation behind memristors. As the data are by nature curves, functional principal component analysis is a suitable candidate to explain the main modes of variability. Taking into account this data-driven motivation, in this paper we propose two new forecasting approaches based on studying the sequential cross-dependence between and within a multivariate functional time series in terms of vector autoregressive modeling of the most explicative functional principal component scores. The main difference between the two methods lies in whether a univariate or multivariate PCA is performed so that we have a different set of principal component scores for each functional time series or the same one for all of them. Finally, the sample performance of the proposed methodologies is illustrated by an application on a bivariate functional time series of reset-set curves.

The capture of changes in dynamic systems, especially ordinary differential equations (ODEs), is an important and challenging task, with multiple applications in biomedical research and other scientific areas. This article proposes a fast and mathematically rigorous online method, called ODE-informed MAnifold-constrained Gaussian process Inference for Change point detection(O-MAGIC), to detect changes of parameters in the ODE system using noisy and sparse observation data. O-MAGIC imposes a Gaussian process prior to the time series of system components with a latent manifold constraint, induced by restricting the derivative process to satisfy ODE conditions. To detect the parameter changes from the observation, we propose a procedure based on a two-sample generalized likelihood ratio (GLR) test that can detect multiple change points in the dynamic system automatically. O-MAGIC bypasses conventional numerical integration and achieves substantial savings in computation time. By incorporating the ODE structures through manifold constraints, O-MAGIC enjoys a significant advantage in detection delay, while following principled statistical construction under the Bayesian paradigm, which further enables it to handle systems with missing data or unobserved components. O-MAGIC can also be applied to general nonlinear systems. Simulation studies on three challenging examples: SEIRD model, Lotka-Volterra model and Lorenz model are provided to illustrate the robustness and efficiency of O-MAGIC, compared with numerical integration and other popular time-series-based change point detection benchmark methods.

This paper presents the results of a novel scoping review on the practical models for generating three different types of synthetic health records (SHRs): medical text, time series, and longitudinal data. The innovative aspects of the review, which incorporate study objectives, data modality, and research methodology of the reviewed studies, uncover the importance and the scope of the topic for the digital medicine context. In total, 52 publications met the eligibility criteria for generating medical time series (22), longitudinal data (17), and medical text (13). Privacy preservation was found to be the main research objective of the studied papers, along with class imbalance, data scarcity, and data imputation as the other objectives. The adversarial network-based, probabilistic, and large language models exhibited superiority for generating synthetic longitudinal data, time series, and medical texts, respectively. Finding a reliable performance measure to quantify SHR re-identification risk is the major research gap of the topic.

Modeling and forecasting air quality plays a crucial role in informed air pollution management and protecting public health. The air quality data of a region, collected through various pollution monitoring stations, display nonlinearity, nonstationarity, and highly dynamic nature and detain intense stochastic spatiotemporal correlation. Geometric deep learning models such as Spatiotemporal Graph Convolutional Networks (STGCN) can capture spatial dependence while forecasting temporal time series data for different sensor locations. Another key characteristic often ignored by these models is the presence of extreme observations in the air pollutant levels for severely polluted cities worldwide. Extreme value theory is a commonly used statistical method to predict the expected number of violations of the National Ambient Air Quality Standards for air pollutant concentration levels. This study develops an extreme value theory-based STGCN model (E-STGCN) for air pollution data to incorporate extreme behavior across pollutant concentrations. Along with spatial and temporal components, E-STGCN uses generalized Pareto distribution to investigate the extreme behavior of different air pollutants and incorporate it inside graph convolutional networks. The proposal is then applied to analyze air pollution data (PM2.5, PM10, and NO2) of 37 monitoring stations across Delhi, India. The forecasting performance for different test horizons is evaluated compared to benchmark forecasters (both temporal and spatiotemporal). It was found that E-STGCN has consistent performance across all the seasons in Delhi, India, and the robustness of our results has also been evaluated empirically. Moreover, combined with conformal prediction, E-STGCN can also produce probabilistic prediction intervals.

Cartesian tree matching is a form of generalized pattern matching where a substring of the text matches with the pattern if they share the same Cartesian tree. This form of matching finds application for time series of stock prices and can be of interest for melody matching between musical scores. For the indexing problem, the state-of-the-art data structure is a Burrows-Wheeler transform based solution due to [Kim and Cho, CPM'21], which uses nearly succinct space and can count the number of substrings that Cartesian tree match with a pattern in time linear in the pattern length. The authors address the construction of their data structure with a straight-forward solution that, however, requires pointer-based data structures, which asymptotically need more space than compact solutions [Kim and Cho, CPM'21, Section A.4]. We address this bottleneck by a construction that requires compact space and has a time complexity linear in the product of the text length with some logarithmic terms. Additionally, we can extend this index for indexing multiple circular texts in the spirit of the extended Burrows-Wheeler transform without sacrificing the time and space complexities. We present this index in a dynamic variant, where we pay a logarithmic slowdown and need compact space for the extra functionality that we can incrementally add texts. Our extended setting is of interest for finding repetitive motifs common in the aforementioned applications, independent of offsets and scaling.

Multivariate time series (MTS) data is generated through multiple sensors across various domains such as engineering application, health monitoring, and the internet of things, characterized by its temporal changes and high dimensional characteristics. Over the past few years, many studies have explored the long-range dependencies and similarities in MTS. However, long-range dependencies are difficult to model due to their temporal changes and high dimensionality makes it difficult to obtain similarities effectively and efficiently. Thus, to address these issues, we propose contrast similarity-aware dual-pathway Mamba for MTS node classification (CS-DPMamba). Firstly, to obtain the dynamic similarity of each sample, we initially use temporal contrast learning module to acquire MTS representations. And then we construct a similarity matrix between MTS representations using Fast Dynamic Time Warping (FastDTW). Secondly, we apply the DPMamba to consider the bidirectional nature of MTS, allowing us to better capture long-range and short-range dependencies within the data. Finally, we utilize the Kolmogorov-Arnold Network enhanced Graph Isomorphism Network to complete the information interaction in the matrix and MTS node classification task. By comprehensively considering the long-range dependencies and dynamic similarity features, we achieved precise MTS node classification. We conducted experiments on multiple University of East Anglia (UEA) MTS datasets, which encompass diverse application scenarios. Our results demonstrate the superiority of our method through both supervised and semi-supervised experiments on the MTS classification task.

Submitted to Knowledge-Based Systems on Nov 17, 2024

This paper proposes an intelligent cache management strategy based on CNN-LSTM to improve the performance and cache hit rate of storage systems. Through comparative experiments with traditional algorithms (such as LRU and LFU) and other deep learning models (such as RNN, GRU-RNN and LSTM), the results show that the CNN-LSTM model has significant advantages in cache demand prediction. The MSE and MAE values of this model are significantly reduced, proving its effectiveness under complex data access patterns. This study not only verifies the potential of deep learning technology in storage system optimization, but also provides direction and reference for further optimizing and improving cache management strategies. This intelligent cache management strategy performs well in complex storage environments. By combining the spatial feature extraction capabilities of convolutional neural networks and the time series modeling capabilities of long short-term memory networks, the CNN-LSTM model can more accurately predict cache needs, thereby Dynamically optimize cache allocation to improve system response speed and resource utilization. This research provides theoretical support and practical reference for cache optimization under large-scale data access modes, and is of great significance to improving the performance of future storage systems.

Remote sensing images often suffer from substantial data loss due to factors such as thick cloud cover and sensor limitations. Existing methods for imputing missing values in remote sensing images fail to fully exploit spatiotemporal auxiliary information, which restricts the accuracy of their reconstructions. To address this issue, this paper proposes a novel deep learning-based approach called MS2TAN (Multi-Scale Masked Spatial-Temporal Attention Network) for reconstructing time-series remote sensing images. First, we introduce an efficient spatiotemporal feature extractor based on Masked Spatial-Temporal Attention (MSTA) to capture high-quality representations of spatiotemporal neighborhood features surrounding missing regions while significantly reducing the computational complexity of the attention mechanism. Second, a Multi-Scale Restoration Network composed of MSTA-based Feature Extractors is designed to progressively refine missing values by exploring spatiotemporal neighborhood features at different scales. Third, we propose a "Pixel-Structure-Perception" Multi-Objective Joint Optimization method to enhance the visual quality of the reconstructed results from multiple perspectives and to preserve more texture structures. Finally, quantitative experimental results under multi-temporal inputs on two public datasets demonstrate that the proposed method outperforms competitive approaches, achieving a 9.76%/9.30% reduction in Mean Absolute Error (MAE) and a 0.56 dB/0.62 dB increase in Peak Signal-to-Noise Ratio (PSNR), along with stronger texture and structural consistency. Ablation experiments further validate the contribution of the core innovations to imputation accuracy.

The objective of the paper is to price weather derivative contracts based on temperature and precipitation as underlying climate variables. We use a neural network approach combined with time series forecast to value Pacific Rim index in Toronto and Chicago

Inspired by recent advancements in large language models (LLMs) for Natural Language Processing (NLP), there has been a surge in research focused on developing foundational models for time series forecasting. One approach involves training LLM architectures on tokenized time series data using cross-entropy loss. Although this method has demonstrated promising results, cross-entropy loss is primarily designed for classification tasks and does not account for the distance between classes. To address this limitation, we propose using the Wasserstein loss for such architectures. To validate our approach, we fine-tuned a foundational time series model on $22$ zero-shot datasets, comparing the performance of cross-entropy loss with that of Wasserstein loss. Our results demonstrate that replacing cross-entropy loss with Wasserstein loss significantly improves point estimation.

4 main pages; 2 figures

Multivariate time series classification is of great importance in practical applications and is a challenging task. However, deep neural network models such as Transformers exhibit high accuracy in multivariate time series classification but lack interpretability and fail to provide insights into the decision-making process. On the other hand, traditional approaches based on decision tree classifiers offer clear decision processes but relatively lower accuracy. Swin Transformer (ST) addresses these issues by leveraging self-attention mechanisms to capture both fine-grained local patterns and global patterns. It can also model multi-scale feature representation learning, thereby providing a more comprehensive representation of time series features. To tackle the aforementioned challenges, we propose ST-Tree with interpretability for multivariate time series classification. Specifically, the ST-Tree model combines ST as the backbone network with an additional neural tree model. This integration allows us to fully leverage the advantages of ST in learning time series context while providing interpretable decision processes through the neural tree. This enables researchers to gain clear insights into the model's decision-making process and extract meaningful interpretations. Through experimental evaluations on 10 UEA datasets, we demonstrate that the ST-Tree model improves accuracy in multivariate time series classification tasks and provides interpretability through visualizing the decision-making process across different datasets.

Submitted on May 15, 2024, major revisions on Aug 31, 2024

Markov-switching models are powerful tools that allow capturing complex patterns from time series data driven by latent states. Recent work has highlighted the benefits of estimating components of these models nonparametrically, enhancing their flexibility and reducing biases, which in turn can improve state decoding, forecasting, and overall inference. Formulating such models using penalized splines is straightforward, but practically feasible methods for a data-driven smoothness selection in these models are still lacking. Traditional techniques, such as cross-validation and information criteria-based selection suffer from major drawbacks, most importantly their reliance on computationally expensive grid search methods, hampering practical usability for Markov-switching models. Michelot (2022) suggested treating spline coefficients as random effects with a multivariate normal distribution and using the R package TMB (Kristensen et al., 2016) for marginal likelihood maximization. While this method avoids grid search and typically results in adequate smoothness selection, it entails a nested optimization problem, thus being computationally demanding. We propose to exploit the simple structure of penalized splines treated as random effects, thereby greatly reducing the computational burden while potentially improving fixed effects parameter estimation accuracy. Our proposed method offers a reliable and efficient mechanism for smoothness selection, rendering the estimation of Markov-switching models involving penalized splines feasible for complex data structures.

Access to detailed war impact assessments is crucial for humanitarian organizations to effectively assist populations most affected by armed conflicts. However, maintaining a comprehensive understanding of the situation on the ground is challenging, especially in conflicts that cover vast territories and extend over long periods. This study presents a scalable and transferable method for estimating war-induced damage to buildings. We first train a machine learning model to output pixel-wise probability of destruction from Synthetic Aperture Radar (SAR) satellite image time series, leveraging existing, manual damage assessments as ground truth and cloud-based geospatial analysis tools for large-scale inference. We further post-process these assessments using open building footprints to obtain a final damage estimate per building. We introduce an accessible, open-source tool that allows users to adjust the confidence interval based on their specific requirements and use cases. Our approach enables humanitarian organizations and other actors to rapidly screen large geographic regions for war impacts. We provide two publicly accessible dashboards: a Ukraine Damage Explorer to dynamically view our pre-computed estimates, and a Rapid Damage Mapping Tool to easily run our method and produce custom maps.

Class-incremental pattern recognition in time series is a significant problem, which aims to learn from continually arriving streaming data examples with incremental classes. A primary challenge in this problem is catastrophic forgetting, where the incorporation of new data samples causes the models to forget previously learned information. While the replay-based methods achieve promising results by storing historical data to address catastrophic forgetting, they come with the invasion of data privacy. On the other hand, the exemplar-free methods preserve privacy but suffer from significantly decreased accuracy. To address these challenges, we proposed TS-ACL, a novel Time Series Analytic Continual Learning framework for privacy-preserving and class-incremental pattern recognition. Identifying gradient descent as the root of catastrophic forgetting, TS-ACL transforms each update of the model into a gradient-free analytical learning process with a closed-form solution. By leveraging a pre-trained frozen encoder for embedding extraction, TS-ACL only needs to recursively update an analytic classifier in a lightweight manner. This way, TS-ACL simultaneously achieves non-forgetting, privacy preservation, and lightweight consumption, making it widely suitable for various applications, particularly in edge computing scenarios. Extensive experiments on five benchmark datasets confirm the superior and robust performance of TS-ACL compared to existing advanced methods. Code is available at https://github.com/asdasdczxczq/TS-ACL.

12 pages, 5 figures, 3 tables

Accurate time series forecasting, predicting future values based on past data, is crucial for diverse industries. Many current time series methods decompose time series into multiple sub-series, applying different model architectures and training with an end-to-end overall loss for forecasting. However, this raises a question: does this overall loss prioritize the importance of critical sub-series within the decomposition for the better performance? To investigate this, we conduct a study on the impact of overall loss on existing time series methods with sequence decomposition. Our findings reveal that overall loss may introduce bias in model learning, hindering the learning of the prioritization of more significant sub-series and limiting the forecasting performance. To address this, we propose a hybrid loss framework combining the global and component losses. This framework introduces component losses for each sub-series alongside the original overall loss. It employs a dual min-max algorithm to dynamically adjust weights between the overall loss and component losses, and within component losses. This enables the model to achieve better performance of current time series methods by focusing on more critical sub-series while still maintaining a low overall loss. We integrate our loss framework into several time series methods and evaluate the performance on multiple datasets. Results show an average improvement of 0.5-2% over existing methods without any modifications to the model architectures.

Recurrent stochastic configuration networks (RSCNs) have shown promise in modelling nonlinear dynamic systems with order uncertainty due to their advantages of easy implementation, less human intervention, and strong approximation capability. This paper develops the original RSCNs with block increments, termed block RSCNs (BRSCNs), to further enhance the learning capacity and efficiency of the network. BRSCNs can simultaneously add multiple reservoir nodes (subreservoirs) during the construction. Each subreservoir is configured with a unique structure in the light of a supervisory mechanism, ensuring the universal approximation property. The reservoir feedback matrix is appropriately scaled to guarantee the echo state property of the network. Furthermore, the output weights are updated online using a projection algorithm, and the persistent excitation conditions that facilitate parameter convergence are also established. Numerical results over a time series prediction, a nonlinear system identification task, and two industrial data predictive analyses demonstrate that the proposed BRSCN performs favourably in terms of modelling efficiency, learning, and generalization performance, highlighting their significant potential for coping with complex dynamics.

In the burgeoning domain of Large Language Models (LLMs), there is a growing interest in applying LLM to time series forecasting, with multiple studies focused on leveraging textual prompts to further enhance the predictive prowess. This study aims to understand how and why the integration of textual prompts into LLM can effectively improve the prediction accuracy of time series, which is not obvious at the glance, given the significant domain gap between texts and time series. Our extensive examination leads us to believe that (a) adding text prompts is roughly equivalent to introducing additional adapters, and (b) It is the introduction of learnable parameters rather than textual information that aligns the LLM with the time series forecasting task, ultimately enhancing prediction accuracy. Inspired by this discovery, we developed four adapters that explicitly address the gap between LLM and time series, and further improve the prediction accuracy. Overall,our work highlights how textual prompts enhance LLM accuracy in time series forecasting and suggests new avenues for continually improving LLM-based time series analysis.

Causal inference on time series data is a challenging problem, especially in the presence of unobserved confounders. This work focuses on estimating the causal effect between two time series that are confounded by a third, unobserved time series. Assuming spectral sparsity of the confounder, we show how in the frequency domain this problem can be framed as an adversarial outlier problem. We introduce Deconfounding by Robust regression (DecoR), a novel approach that estimates the causal effect using robust linear regression in the frequency domain. Considering two different robust regression techniques, we first improve existing bounds on the estimation error for such techniques. Crucially, our results do not require distributional assumptions on the covariates. We can therefore use them in time series settings. Applying these results to DecoR, we prove, under suitable assumptions, upper bounds for the estimation error of DecoR that imply consistency. We demonstrate DecoR's effectiveness through experiments on both synthetic and real-world data from Earth system science. The simulation experiments furthermore suggest that DecoR is robust with respect to model misspecification.

Multivariate time series forecasting plays a crucial role in various fields such as finance, traffic management, energy, and healthcare. Recent studies have highlighted the advantages of channel independence to resist distribution drift but neglect channel correlations, limiting further enhancements. Several methods utilize mechanisms like attention or mixer to address this by capturing channel correlations, but they either introduce excessive complexity or rely too heavily on the correlation to achieve satisfactory results under distribution drifts, particularly with a large number of channels. Addressing this gap, this paper presents an efficient MLP-based model, the Series-cOre Fused Time Series forecaster (SOFTS), which incorporates a novel STar Aggregate-Redistribute (STAR) module. Unlike traditional approaches that manage channel interactions through distributed structures, \textit{e.g.}, attention, STAR employs a centralized strategy to improve efficiency and reduce reliance on the quality of each channel. It aggregates all series to form a global core representation, which is then dispatched and fused with individual series representations to facilitate channel interactions effectively.SOFTS achieves superior performance over existing state-of-the-art methods with only linear complexity. The broad applicability of the STAR module across different forecasting models is also demonstrated empirically. For further research and development, we have made our code publicly available at https://github.com/Secilia-Cxy/SOFTS.

Accepted by NeurIPS 2024

In heliophysics research, predicting solar flares is crucial due to their potential to impact both space-based systems and Earth's infrastructure substantially. Magnetic field data from solar active regions, recorded by solar imaging observatories, are transformed into multivariate time series to enable solar flare prediction using temporal window-based analysis. In the realm of multivariate time series-driven solar flare prediction, addressing severe class imbalance with effective strategies for multivariate time series representation learning is key to developing robust predictive models. Traditional methods often struggle with overfitting to the majority class in prediction tasks where major solar flares are infrequent. This work presents EXCON, a contrastive representation learning framework designed to enhance classification performance amidst such imbalances. EXCON operates through four stages: obtaining core features from multivariate time series data; selecting distinctive contrastive representations for each class to maximize inter-class separation; training a temporal feature embedding module with a custom extreme reconstruction loss to minimize intra-class variation; and applying a classifier to the learned embeddings for robust classification. The proposed method leverages contrastive learning principles to map similar instances closer in the feature space while distancing dissimilar ones, a strategy not extensively explored in solar flare prediction tasks. This approach not only addresses class imbalance but also offers a versatile solution applicable to univariate and multivariate time series across binary and multiclass classification problems. Experimental results, including evaluations on the benchmark solar flare dataset and multiple time series archive datasets with binary and multiclass labels, demonstrate EXCON's efficacy in enhancing classification performance.

This work has been accepted at the 2024 IEEE International Conference on Big Data (IEEE BigData 2024) on October 27, 2024, as a main conference paper

Time-reversibility is a crucial feature of many time series models, while time-irreversibility is the rule rather than the exception in real-life data. Testing the null hypothesis of time-reversibilty, therefore, should be an important step preliminary to the identification and estimation of most traditional time-series models. Existing procedures, however, mostly consist of testing necessary but not sufficient conditions, leading to under-rejection, or sufficient but non-necessary ones, which leads to over-rejection. Moreover, they generally are model-besed. In contrast, the copula spectrum studied by Goto et al. ($\textit{Ann. Statist.}$ 2022, $\textbf{50}$: 3563--3591) allows for a model-free necessary and sufficient time-reversibility condition. A test based on this copula-spectrum-based characterization has been proposed by authors. This paper illustrates the performance of this test, with an illustration in the analysis of climatic data.

Sequence modeling faces challenges in capturing long-range dependencies across diverse tasks. Recent linear and transformer-based forecasters have shown superior performance in time series forecasting. However, they are constrained by their inherent inability to effectively address long-range dependencies in time series data, primarily due to using fixed-size inputs for prediction. Furthermore, they typically sacrifice essential temporal correlation among consecutive training samples by shuffling them into mini-batches. To overcome these limitations, we introduce a fast and effective Spectral Attention mechanism, which preserves temporal correlations among samples and facilitates the handling of long-range information while maintaining the base model structure. Spectral Attention preserves long-period trends through a low-pass filter and facilitates gradient to flow between samples. Spectral Attention can be seamlessly integrated into most sequence models, allowing models with fixed-sized look-back windows to capture long-range dependencies over thousands of steps. Through extensive experiments on 11 real-world time series datasets using 7 recent forecasting models, we consistently demonstrate the efficacy of our Spectral Attention mechanism, achieving state-of-the-art results.

Co-first Author: Bong Gyun Kang, Dongjun Lee. Accepted to NeurIPS 2024

This paper builds upon our previous work on the Reconciled Polynomial Network (RPN). The original RPN model was designed under the assumption of input data independence, presuming the independence among both individual instances within data batches and attributes in each data instance. However, this assumption often proves invalid for function learning tasks involving complex, interdependent data such as language, images, time series, and graphs. Ignoring such data interdependence may inevitably lead to significant performance degradation. To overcome these limitations, we introduce the new Reconciled Polynomial Network (version 2), namely RPN 2, in this paper. By incorporating data and structural interdependence functions, RPN 2 explicitly models data interdependence via new component functions in its architecture. This enhancement not only significantly improves RPN 2's learning performance but also substantially expands its unifying potential, enabling it to encompass a broader range of contemporary dominant backbone models within its canonical representation. These backbones include, but are not limited to, convolutional neural networks (CNNs), recurrent neural networks (RNNs), graph neural networks (GNNs), and Transformers. Our analysis reveals that the fundamental distinctions among these backbone models primarily stem from their diverse approaches to defining the interdependence functions. Furthermore, this unified representation opens up new opportunities for designing innovative architectures with the potential to surpass the performance of these dominant backbones.

105 pages, 37 figures, 6 tables, preprint version

Multivariate Long Sequence Time-series Forecasting (LSTF) has been a critical task across various real-world applications. Recent advancements focus on the application of transformer architectures attributable to their ability to capture temporal patterns effectively over extended periods. However, these approaches often overlook the inherent relationships and interactions between the input variables that could be drawn from their characteristic properties. In this paper, we aim to bridge this gap by integrating information-rich Knowledge Graph Embeddings (KGE) with state-of-the-art transformer-based architectures. We introduce a novel approach that encapsulates conceptual relationships among variables within a well-defined knowledge graph, forming dynamic and learnable KGEs for seamless integration into the transformer architecture. We investigate the influence of this integration into seminal architectures such as PatchTST, Autoformer, Informer, and Vanilla Transformer. Furthermore, we thoroughly investigate the performance of these knowledge-enhanced architectures along with their original implementations for long forecasting horizons and demonstrate significant improvement in the benchmark results. This enhancement empowers transformer-based architectures to address the inherent structural relation between variables. Our knowledge-enhanced approach improves the accuracy of multivariate LSTF by capturing complex temporal and relational dynamics across multiple domains. To substantiate the validity of our model, we conduct comprehensive experiments using Weather and Electric Transformer Temperature (ETT) datasets.

9 pages, 4 figures, 4 tables

As core thermal power generation equipment, steam turbines incur significant expenses and adverse effects on operation when facing interruptions like downtime, maintenance, and damage. Accurate anomaly detection is the prerequisite for ensuring the safe and stable operation of steam turbines. However, challenges in steam turbine anomaly detection, including inherent anomalies, lack of temporal information analysis, and high-dimensional data complexity, limit the effectiveness of existing methods. To address these challenges, we proposed an Enhanced Long Short-Term Memory Variational Autoencoder using Deep Advanced Features and Gaussian Mixture Model (ELSTMVAE-DAF-GMM) for precise unsupervised anomaly detection in unlabeled datasets. Specifically, LSTMVAE, integrating LSTM with VAE, was used to project high-dimensional time-series data to a low-dimensional phase space. The Deep Autoencoder-Local Outlier Factor (DAE-LOF) sample selection mechanism was used to eliminate inherent anomalies during training, further improving the model's precision and reliability. The novel deep advanced features (DAF) hybridize latent embeddings and reconstruction discrepancies from the LSTMVAE model and provide a more comprehensive data representation within a continuous and structured phase space, significantly enhancing anomaly detection by synergizing temporal dynamics with data pattern variations. These DAF were incorporated into GMM to ensure robust and effective unsupervised anomaly detection. We utilized real operating data from industry steam turbines and conducted both comparison and ablation experiments, demonstrating superior anomaly detection outcomes characterized by high accuracy and minimal false alarm rates compared with existing methods.

Time series forecasting is crucial in several sectors, such as meteorology, retail, healthcare, and finance. Accurately forecasting future trends and patterns is crucial for strategic planning and making well-informed decisions. In this case, it is crucial to include many forecasting methodologies. The strengths of Auto-regressive Integrated Moving Average (ARIMA) for linear time series, Seasonal ARIMA models (SARIMA) for seasonal time series, Exponential Smoothing State Space Models (ETS) for handling errors and trends, and Long Short-Term Memory (LSTM) Neural Network model for complex pattern recognition have been combined to create a comprehensive framework called FlowScope. SARIMA excels in capturing seasonal variations, whereas ARIMA ensures effective handling of linear time series. ETS models excel in capturing trends and correcting errors, whereas LSTM networks excel in reflecting intricate temporal connections. By combining these methods from both machine learning and deep learning, we propose a deep-hybrid learning approach FlowScope which offers a versatile and robust platform for predicting time series data. This empowers enterprises to make informed decisions and optimize long-term strategies for maximum performance. Keywords: Time Series Forecasting, HybridFlow Forecast Framework, Deep-Hybrid Learning, Informed Decisions.

12 pages and 6 figures

Quantifying similarities between time series in a meaningful way remains a challenge in time series analysis, despite many advances in the field. Most real-world solutions still rely on a few popular measures, such as Euclidean Distance (EuD), Longest Common Subsequence (LCSS), and Dynamic Time Warping (DTW). The strengths and weaknesses of these measures have been studied extensively, and incremental improvements have been proposed. In this study, however, we present a different similarity measure that fuses the notion of Dubuc's variation from fractal analysis with the Intersection-over-Union (IoU) measure which is widely used in object recognition (also known as the Jaccard Index). In this proof-of-concept paper, we introduce the Multiscale Dubuc Distance (MDD) measure and prove that it is a metric, possessing desirable properties such as the triangle inequality. We use 95 datasets from the UCR Time Series Classification Archive to compare MDD's performance with EuD, LCSS, and DTW. Our experiments show that MDD's overall success, without any case-specific customization, is comparable to DTW with optimized window sizes per dataset. We also highlight several datasets where MDD's performance improves significantly when its single parameter is customized. This customization serves as a powerful tool for gauging MDD's sensitivity to noise. Lastly, we show that MDD's running time is linear in the length of the time series, which is crucial for real-world applications involving very large datasets.

6 pages, 3 figures, IEEE Big Data 2024

Understanding the characteristics of swarming autonomous agents is critical for defense and security applications. This article presents a study on using supervised neural network time series classification (NN TSC) to predict key attributes and tactics of swarming autonomous agents for military contexts. Specifically, NN TSC is applied to infer two binary attributes - communication and proportional navigation - which combine to define four mutually exclusive swarm tactics. We identify a gap in literature on using NNs for swarm classification and demonstrate the effectiveness of NN TSC in rapidly deducing intelligence about attacking swarms to inform counter-maneuvers. Through simulated swarm-vs-swarm engagements, we evaluate NN TSC performance in terms of observation window requirements, noise robustness, and scalability to swarm size. Key findings show NNs can predict swarm behaviors with 97% accuracy using short observation windows of 20 time steps, while also demonstrating graceful degradation down to 80% accuracy under 50% noise, as well as excellent scalability to swarm sizes from 10 to 100 agents. These capabilities are promising for real-time decision-making support in defense scenarios by rapidly inferring insights about swarm behavior.

Added funding acknowledgment and author bios

Time series data are crucial across diverse domains such as finance and healthcare, where accurate forecasting and decision-making rely on advanced modeling techniques. While generative models have shown great promise in capturing the intricate dynamics inherent in time series, evaluating their performance remains a major challenge. Traditional evaluation metrics fall short due to the temporal dependencies and potential high dimensionality of the features. In this paper, we propose the REcurrent NeurAL (RENAL) Goodness-of-Fit test, a novel and statistically rigorous framework for evaluating generative time series models. By leveraging recurrent neural networks, we transform the time series into conditionally independent data pairs, enabling the application of a chi-square-based goodness-of-fit test to the temporal dependencies within the data. This approach offers a robust, theoretically grounded solution for assessing the quality of generative models, particularly in settings with limited time sequences. We demonstrate the efficacy of our method across both synthetic and real-world datasets, outperforming existing methods in terms of reliability and accuracy. Our method fills a critical gap in the evaluation of time series generative models, offering a tool that is both practical and adaptable to high-stakes applications.

Autonomous agents perceive and interpret their surroundings by integrating multimodal inputs, such as vision, audio, and LiDAR. These perceptual modalities support retrieval tasks, such as place recognition in robotics. However, current multimodal retrieval systems encounter difficulties when parts of the data are missing due to sensor failures or inaccessibility, such as silent videos or LiDAR scans lacking RGB information. We propose Any2Any-a novel retrieval framework that addresses scenarios where both query and reference instances have incomplete modalities. Unlike previous methods limited to the imputation of two modalities, Any2Any handles any number of modalities without training generative models. It calculates pairwise similarities with cross-modal encoders and employs a two-stage calibration process with conformal prediction to align the similarities. Any2Any enables effective retrieval across multimodal datasets, e.g., text-LiDAR and text-time series. It achieves a Recall@5 of 35% on the KITTI dataset, which is on par with baseline models with complete modalities.

In machine learning (ML), the inference phase is the process of applying pre-trained models to new, unseen data with the objective of making predictions. During the inference phase, end-users interact with ML services to gain insights, recommendations, or actions based on the input data. For this reason, serving strategies are nowadays crucial for deploying and managing models in production environments effectively. These strategies ensure that models are available, scalable, reliable, and performant for real-world applications, such as time series forecasting, image classification, natural language processing, and so on. In this paper, we evaluate the performances of five widely-used model serving frameworks (TensorFlow Serving, TorchServe, MLServer, MLflow, and BentoML) under four different scenarios (malware detection, cryptocoin prices forecasting, image classification, and sentiment analysis). We demonstrate that TensorFlow Serving is able to outperform all the other frameworks in serving deep learning (DL) models. Moreover, we show that DL-specific frameworks (TensorFlow Serving and TorchServe) display significantly lower latencies than the three general-purpose ML frameworks (BentoML, MLFlow, and MLServer).

Deep learning, a branch of artificial intelligence, is a data-driven method that uses multiple layers of interconnected units (neurons) to learn intricate patterns and representations directly from raw input data. Empowered by this learning capability, it has become a powerful tool for solving complex problems and is the core driver of many groundbreaking technologies and innovations. Building a deep learning model is challenging due to the algorithm's complexity and the dynamic nature of real-world problems. Several studies have reviewed deep learning concepts and applications. However, the studies mostly focused on the types of deep learning models and convolutional neural network architectures, offering limited coverage of the state-of-the-art deep learning models and their applications in solving complex problems across different domains. Therefore, motivated by the limitations, this study aims to comprehensively review the state-of-the-art deep learning models in computer vision, natural language processing, time series analysis and pervasive computing. We highlight the key features of the models and their effectiveness in solving the problems within each domain. Furthermore, this study presents the fundamentals of deep learning, various deep learning model types and prominent convolutional neural network architectures. Finally, challenges and future directions in deep learning research are discussed to offer a broader perspective for future researchers.

The process industry's high expectations for Digital Twins require modeling approaches that can generalize across tasks and diverse domains with potentially different data dimensions and distributional shifts i.e., Foundational Models. Despite success in natural language processing and computer vision, transfer learning with (self-) supervised signals for pre-training general-purpose models is largely unexplored in the context of Digital Twins in the process industry due to challenges posed by multi-dimensional time-series data, lagged cause-effect dependencies, complex causal structures, and varying number of (exogenous) variables. We propose a novel channel-dependent pre-training strategy that leverages synchronized cause-effect pairs to overcome these challenges by breaking down the multi-dimensional time-series data into pairs of cause-effect variables. Our approach focuses on: (i) identifying highly lagged causal relationships using data-driven methods, (ii) synchronizing cause-effect pairs to generate training samples for channel-dependent pre-training, and (iii) evaluating the effectiveness of this approach in channel-dependent forecasting. Our experimental results demonstrate significant improvements in forecasting accuracy and generalization capability compared to traditional training methods.

Self-supervised learning (SSL) is a data-driven learning approach that utilizes the innate structure of the data to guide the learning process. In contrast to supervised learning, which depends on external labels, SSL utilizes the inherent characteristics of the data to produce its own supervisory signal. However, one frequent issue with SSL methods is representation collapse, where the model outputs a constant input-invariant feature representation. This issue hinders the potential application of SSL methods to new data modalities, as trying to avoid representation collapse wastes researchers' time and effort. This paper introduces a novel SSL algorithm for time-series data called Prediction of Functionals from Masked Latents (PFML). Instead of predicting masked input signals or their latent representations directly, PFML operates by predicting statistical functionals of the input signal corresponding to masked embeddings, given a sequence of unmasked embeddings. The algorithm is designed to avoid representation collapse, rendering it straightforwardly applicable to different time-series data domains, such as novel sensor modalities in clinical data. We demonstrate the effectiveness of PFML through complex, real-life classification tasks across three different data modalities: infant posture and movement classification from multi-sensor inertial measurement unit data, emotion recognition from speech data, and sleep stage classification from EEG data. The results show that PFML is superior to a conceptually similar pre-existing SSL method and competitive against the current state-of-the-art SSL method, while also being conceptually simpler and without suffering from representation collapse.

The development of robust generative models for highly varied non-stationary time series data is a complex yet important problem. Traditional models for time series data prediction, such as Long Short-Term Memory (LSTM), are inefficient and generalize poorly as they cannot capture complex temporal relationships. In this paper, we present a probabilistic generative model that can be trained to capture temporal information, and that is robust to data errors. We call it Time Deep Latent Gaussian Model (tDLGM). Its novel architecture is inspired by Deep Latent Gaussian Model (DLGM). Our model is trained to minimize a loss function based on the negative log loss. One contributing factor to Time Deep Latent Gaussian Model (tDLGM) robustness is our regularizer, which accounts for data trends. Experiments conducted show that tDLGM is able to reconstruct and generate complex time series data, and that it is robust against to noise and faulty data.

New revision added a space between "for" and "Time-Series" in the title

We introduce a double/debiased machine learning (DML) estimator for the impulse response function (IRF) in settings where a time series of interest is subjected to multiple discrete treatments, assigned over time, which can have a causal effect on future outcomes. The proposed estimator can rely on fully nonparametric relations between treatment and outcome variables, opening up the possibility to use flexible machine learning approaches to estimate IRFs. To this end, we extend the theory of DML from an i.i.d. to a time series setting and show that the proposed DML estimator for the IRF is consistent and asymptotically normally distributed at the parametric rate, allowing for semiparametric inference for dynamic effects in a time series setting. The properties of the estimator are validated numerically in finite samples by applying it to learn the IRF in the presence of serial dependence in both the confounder and observation innovation processes. We also illustrate the methodology empirically by applying it to the estimation of the effects of macroeconomic shocks.

Variable Subset Forecasting (VSF) refers to a unique scenario in multivariate time series forecasting, where available variables in the inference phase are only a subset of the variables in the training phase. VSF presents significant challenges as the entire time series may be missing, and neither inter- nor intra-variable correlations persist. Such conditions impede the effectiveness of traditional imputation methods, primarily focusing on filling in individual missing data points. Inspired by the principle of feature engineering that not all variables contribute positively to forecasting, we propose Task-Oriented Imputation for VSF (TOI-VSF), a novel framework shifts the focus from accurate data recovery to directly support the downstream forecasting task. TOI-VSF incorporates a self-supervised imputation module, agnostic to the forecasting model, designed to fill in missing variables while preserving the vital characteristics and temporal patterns of time series data. Additionally, we implement a joint learning strategy for imputation and forecasting, ensuring that the imputation process is directly aligned with and beneficial to the forecasting objective. Extensive experiments across four datasets demonstrate the superiority of TOI-VSF, outperforming baseline methods by $15\%$ on average.

Two of the many trends in neural network research of the past few years have been (i) the learning of dynamical systems, especially with recurrent neural networks such as long short-term memory networks (LSTMs) and (ii) the introduction of transformer neural networks for natural language processing (NLP) tasks. While some work has been performed on the intersection of these two trends, those efforts were largely limited to using the vanilla transformer directly without adjusting its architecture for the setting of a physical system. In this work we develop a transformer-inspired neural network and use it to learn a dynamical system. We (for the first time) change the activation function of the attention layer to imbue the transformer with structure-preserving properties to improve long-term stability. This is shown to be of great advantage when applying the neural network to learning the trajectory of a rigid body.

Will be published as part of "Cemracs Proceedings 2023" (status: accepted)

The handover (HO) procedure is one of the most critical functions in a cellular network driven by measurements of the user channel of the serving and neighboring cells. The success rate of the entire HO procedure is significantly affected by the preparation stage. As massive Multiple-Input Multiple-Output (MIMO) systems with large antenna arrays allow resolving finer details of channel behavior, we investigate how machine learning can be applied to time series data of beam measurements in the Fifth Generation (5G) New Radio (NR) system to improve the HO procedure. This paper introduces the Early-Scheduled Handover Preparation scheme designed to enhance the robustness and efficiency of the HO procedure, particularly in scenarios involving high mobility and dense small cell deployments. Early-Scheduled Handover Preparation focuses on optimizing the timing of the HO preparation phase by leveraging machine learning techniques to predict the earliest possible trigger points for HO events. We identify a new early trigger for HO preparation and demonstrate how it can beneficially reduce the required time for HO execution reducing channel quality degradation. These insights enable a new HO preparation scheme that offers a novel, user-aware, and proactive HO decision making in MIMO scenarios incorporating mobility.

dynamite is an R package for Bayesian inference of intensive panel (time series) data comprising multiple measurements per multiple individuals measured in time. The package supports joint modeling of multiple response variables, time-varying and time-invariant effects, a wide range of discrete and continuous distributions, group-specific random effects, latent factors, and customization of prior distributions of the model parameters. Models in the package are defined via a user-friendly formula interface, and estimation of the posterior distribution of the model parameters takes advantage of state-of-the-art Markov chain Monte Carlo methods. The package enables efficient computation of both individual-level and aggregated predictions and offers a comprehensive suite of tools for visualization and model diagnostics.

Ensuring fairness has emerged as one of the primary concerns in AI and its related algorithms. Over time, the field of machine learning fairness has evolved to address these issues. This paper provides an extensive overview of this field and introduces two formal frameworks to tackle open questions in machine learning fairness. In one framework, operator-valued optimisation and min-max objectives are employed to address unfairness in time-series problems. This approach showcases state-of-the-art performance on the notorious COMPAS benchmark dataset, demonstrating its effectiveness in real-world scenarios. In the second framework, the challenge of lacking sensitive attributes, such as gender and race, in commonly used datasets is addressed. This issue is particularly pressing because existing algorithms in this field predominantly rely on the availability or estimations of such attributes to assess and mitigate unfairness. Here, a framework for a group-blind bias-repair is introduced, aiming to mitigate bias without relying on sensitive attributes. The efficacy of this approach is showcased through analyses conducted on the Adult Census Income dataset. Additionally, detailed algorithmic analyses for both frameworks are provided, accompanied by convergence guarantees, ensuring the robustness and reliability of the proposed methodologies.

PhD thesis. arXiv admin note: text overlap with arXiv:2310.11407

Metaverse Recordings (MVRs) represent an emerging and underexplored media type within the field of Multimedia Information Retrieval (MMIR). This paper presents findings from a field study aimed at understanding the users information needs and search behaviors specific to MVR retrieval. By conducting and analyzing expert interviews, the study identifies application scenarios and highlights challenges in retrieving multimedia content from the metaverse. The results reveal existing application scenarios of MVRs and confirm the relevance of capturing time-series data from the graphical rendering process and related input-output devices, which are also highly relevant to user needs. Furthermore, the study provides a foundation for developing retrieval systems tailored to MVRs by defining use cases, user stereotypes, and specific requirements for MVR Retrieval systems. The findings contribute to a better understanding of information search behaviors in MVR Retrieval and pave the way for future research and system design in this field.

12 pages, 3 Figures, 8 Tables

Chronic Obstructive Pulmonary Disorder (COPD) is an irreversible and progressive disease which is highly heritable. Clinically, COPD is defined using the summary measures derived from a spirometry test but these are not always adequate. Here we show that using the high-dimensional raw spirogram can provide a richer signal compared to just using the summary measures. We design a transformer-based deep learning technique to process the raw spirogram values along with demographic information and predict clinically-relevant endpoints related to COPD. Our method is able to perform better than prior works while being more computationally efficient. Using the weights learned by the model, we make the framework more interpretable by identifying parts of the spirogram that are important for the model predictions. Pairing up with a board-certified pulmonologist, we also provide clinical insights into the different aspects of the spirogram and show that the explanations obtained from the model align with underlying medical knowledge.

Accepted as a workshop paper to NeurIPS 2024

While machine-learned models are now routinely employed to facilitate astronomical inquiry, model inputs tend to be limited to a primary data source (namely images or time series) and, in the more advanced approaches, some metadata. Yet with the growing use of wide-field, multiplexed observational resources, individual sources of interest often have a broad range of observational modes available. Here we construct an astronomical multimodal dataset and propose AstroM$^3$, a self-supervised pre-training approach that enables a model to learn from multiple modalities simultaneously. Specifically, we extend the CLIP (Contrastive Language-Image Pretraining) model to a trimodal setting, allowing the integration of time-series photometry data, spectra, and astrophysical metadata. In a fine-tuning supervised setting, our results demonstrate that CLIP pre-training improves classification performance for time-series photometry, where accuracy increases from 84.6% to 91.5%. Furthermore, CLIP boosts classification accuracy by up to 12.6% when the availability of labeled data is limited, showing the effectiveness of leveraging larger corpora of unlabeled data. In addition to fine-tuned classification, we can use the trained model in other downstream tasks that are not explicitly contemplated during the construction of the self-supervised model. In particular we show the efficacy of using the learned embeddings for misclassifications identification, similarity search, and anomaly detection. One surprising highlight is the "rediscovery" of Mira subtypes and two Rotational variable subclasses using manifold learning and dimension reduction algorithm. To our knowledge this is the first construction of an $n>2$ mode model in astronomy. Extensions to $n>3$ modes is naturally anticipated with this approach.

Local differential privacy (LDP) is increasingly employed in privacy-preserving machine learning to protect user data before sharing it with an untrusted aggregator. Most LDP methods assume that users possess only a single data record, which is a significant limitation since users often gather extensive datasets (e.g., images, text, time-series data) and frequently have access to public datasets. To address this limitation, we propose a locally private sampling framework that leverages both the private and public datasets of each user. Specifically, we assume each user has two distributions: $p$ and $q$ that represent their private dataset and the public dataset, respectively. The objective is to design a mechanism that generates a private sample approximating $p$ while simultaneously preserving $q$. We frame this objective as a minimax optimization problem using $f$-divergence as the utility measure. We fully characterize the minimax optimal mechanisms for general $f$-divergences provided that $p$ and $q$ are discrete distributions. Remarkably, we demonstrate that this optimal mechanism is universal across all $f$-divergences. Experiments validate the effectiveness of our minimax optimal sampler compared to the state-of-the-art locally private sampler.

Quasi-static time series (QSTS) simulations have great potential for evaluating the grid's ability to accommodate the large-scale integration of distributed energy resources. However, as grids expand and operate closer to their limits, iterative power flow solvers, central to QSTS simulations, become computationally prohibitive and face increasing convergence issues. Neural power flow solvers provide a promising alternative, speeding up power flow computations by 3 to 4 orders of magnitude, though they are costly to train. In this paper, we envision how recently introduced grid foundation models could improve the economic viability of neural power flow solvers. Conceptually, these models amortize training costs by serving as a foundation for a range of grid operation and planning tasks beyond power flow solving, with only minimal fine-tuning required. We call for collaboration between the AI and power grid communities to develop and open-source these models, enabling all operators, even those with limited resources, to benefit from AI without building solutions from scratch.

Equal contributors: A.P. and F.M.; Lead contact: A.P

In haptic object discrimination, the effect of gripper embodiment, action parameters, and sensory channels has not been systematically studied. We used two anthropomorphic hands and two 2-finger grippers to grasp two sets of deformable objects. On the object classification task, we found: (i) among classifiers, SVM on sensory features and LSTM on raw time series performed best across all grippers; (ii) faster compression speeds degraded performance; (iii) generalization to different grasping configurations was limited; transfer to different compression speeds worked well for the Barrett Hand only. Visualization of the feature spaces using PCA showed that gripper morphology and action parameters were the main source of variance, making generalization across embodiment or grip configurations very difficult. On the highly challenging dataset consisting of polyurethane foams alone, only the Barrett Hand achieved excellent performance. Tactile sensors can thus provide a key advantage even if recognition is based on stiffness rather than shape. The data set with 24,000 measurements is publicly available.

Recent advancements in Large Language Models (LLMs) have the potential to transform financial analytics by integrating numerical and textual data. However, challenges such as insufficient context when fusing multimodal information and the difficulty in measuring the utility of qualitative outputs, which LLMs generate as text, have limited their effectiveness in tasks such as financial forecasting. This study addresses these challenges by leveraging daily reports from securities firms to create high-quality contextual information. The reports are segmented into text-based key factors and combined with numerical data, such as price information, to form context sets. By dynamically updating few-shot examples based on the query time, the sets incorporate the latest information, forming a highly relevant set closely aligned with the query point. Additionally, a crafted prompt is designed to assign scores to the key factors, converting qualitative insights into quantitative results. The derived scores undergo a scaling process, transforming them into real-world values that are used for prediction. Our experiments demonstrate that LLMs outperform time-series models in market forecasting, though challenges such as imperfect reproducibility and limited explainability remain.

This paper proposes a foundation model called "CLaSP" that can search time series signals using natural language that describes the characteristics of the signals as queries. Previous efforts to represent time series signal data in natural language have had challenges in designing a conventional class of time series signal characteristics, formulating their quantification, and creating a dictionary of synonyms. To overcome these limitations, the proposed method introduces a neural network based on contrastive learning. This network is first trained using the datasets TRUCE and SUSHI, which consist of time series signals and their corresponding natural language descriptions. Previous studies have proposed vocabularies that data analysts use to describe signal characteristics, and SUSHI was designed to cover these terms. We believe that a neural network trained on these datasets will enable data analysts to search using natural language vocabulary. Furthermore, our method does not require a dictionary of predefined synonyms, and it leverages common sense knowledge embedded in a large-scale language model (LLM). Experimental results demonstrate that CLaSP enables natural language search of time series signal data and can accurately learn the points at which signal data changes.

Retrieval-augmented generation (RAG) is a central component of modern LLM systems, particularly in scenarios where up-to-date information is crucial for accurately responding to user queries or when queries exceed the scope of the training data. The advent of time-series foundation models (TSFM), such as Chronos, and the need for effective zero-shot forecasting performance across various time-series domains motivates the question: Do benefits of RAG similarly carry over to time series forecasting? In this paper, we advocate that the dynamic and event-driven nature of time-series data makes RAG a crucial component of TSFMs and introduce a principled RAG framework for time-series forecasting, called Retrieval Augmented Forecasting (RAF). Within RAF, we develop efficient strategies for retrieving related time-series examples and incorporating them into forecast. Through experiments and mechanistic studies, we demonstrate that RAF indeed improves the forecasting accuracy across diverse time series domains and the improvement is more significant for larger TSFM sizes.

Risk assessment for extreme events requires accurate estimation of high quantiles that go beyond the range of historical observations. When the risk depends on the values of observed predictors, regression techniques are used to interpolate in the predictor space. We propose the EQRN model that combines tools from neural networks and extreme value theory into a method capable of extrapolation in the presence of complex predictor dependence. Neural networks can naturally incorporate additional structure in the data. We develop a recurrent version of EQRN that is able to capture complex sequential dependence in time series. We apply this method to forecast flood risk in the Swiss Aare catchment. It exploits information from multiple covariates in space and time to provide one-day-ahead predictions of return levels and exceedance probabilities. This output complements the static return level from a traditional extreme value analysis, and the predictions are able to adapt to distributional shifts as experienced in a changing climate. Our model can help authorities to manage flooding more effectively and to minimize their disastrous impacts through early warning systems.

The availability of large-scale neuronal population datasets necessitates new methods to model population dynamics and extract interpretable, scientifically translatable insights. Existing deep learning methods often overlook the biological mechanisms underlying population activity and thus exhibit suboptimal performance with neuronal data and provide little to no interpretable information about neurons and their interactions. In response, we introduce SynapsNet, a novel deep-learning framework that effectively models population dynamics and functional interactions between neurons. Within this biologically realistic framework, each neuron, characterized by a latent embedding, sends and receives currents through directed connections. A shared decoder uses the input current, previous neuronal activity, neuron embedding, and behavioral data to predict the population activity in the next time step. Unlike common sequential models that treat population activity as a multichannel time series, SynapsNet applies its decoder to each neuron (channel) individually, with the learnable functional connectivity serving as the sole pathway for information flow between neurons. Our experiments, conducted on mouse cortical activity from publicly available datasets and recorded using the two most common population recording modalities (Ca imaging and Neuropixels) across three distinct tasks, demonstrate that SynapsNet consistently outperforms existing models in forecasting population activity. Additionally, our experiments on both real and synthetic data showed that SynapsNet accurately learns functional connectivity that reveals predictive interactions between neurons.

Formal language theory has recently been successfully employed to unravel the power of transformer encoders. This setting is primarily applicable in Natural Language Processing (NLP), as a token embedding function (where a bounded number of tokens is admitted) is first applied before feeding the input to the transformer. On certain kinds of data (e.g. time series), we want our transformers to be able to handle arbitrary input sequences of numbers (or tuples thereof) without a priori limiting the values of these numbers. In this paper, we initiate the study of the expressive power of transformer encoders on sequences of data (i.e. tuples of numbers). Our results indicate an increase in expressive power of hard attention transformers over data sequences, in stark contrast to the case of strings. In particular, we prove that Unique Hard Attention Transformers (UHAT) over inputs as data sequences no longer lie within the circuit complexity class $AC^0$ (even without positional encodings), unlike the case of string inputs, but are still within the complexity class $TC^0$ (even with positional encodings). Over strings, UHAT without positional encodings capture only regular languages. In contrast, we show that over data sequences UHAT can capture non-regular properties. Finally, we show that UHAT capture languages definable in an extension of linear temporal logic with unary numeric predicates and arithmetics.

Time Series Classification (TSC) covers the supervised learning problem where input data is provided in the form of series of values observed through repeated measurements over time, and whose objective is to predict the category to which they belong. When the class values are ordinal, classifiers that take this into account can perform better than nominal classifiers. Time Series Ordinal Classification (TSOC) is the field covering this gap, yet unexplored in the literature. There are a wide range of time series problems showing an ordered label structure, and TSC techniques that ignore the order relationship discard useful information. Hence, this paper presents a first benchmarking of TSOC methodologies, exploiting the ordering of the target labels to boost the performance of current TSC state-of-the-art. Both convolutional- and deep learning-based methodologies (among the best performing alternatives for nominal TSC) are adapted for TSOC. For the experiments, a selection of 29 ordinal problems from two well-known archives has been made. In this way, this paper contributes to the establishment of the state-of-the-art in TSOC. The results obtained by ordinal versions are found to be significantly better than current nominal TSC techniques in terms of ordinal performance metrics, outlining the importance of considering the ordering of the labels when dealing with this kind of problems.

13 pages, 9 figures, 2 tables

The explosion of IoT sensors in industrial, consumer and remote sensing use cases has come with unprecedented demand for computing infrastructure to transmit and to analyze petabytes of data. Concurrently, the world is slowly shifting its focus towards more sustainable computing. For these reasons, there has been a recent effort to reduce the footprint of related computing infrastructure, especially by deep learning algorithms, for advanced insight generation. The `TinyML' community is actively proposing methods to save communication bandwidth and excessive cloud storage costs while reducing algorithm inference latency and promoting data privacy. Such proposed approaches should ideally process multiple types of data, including time series, audio, satellite images, and video, near the network edge as multiple data streams has been shown to improve the discriminative ability of learning algorithms, especially for generating fine grained results. Incidentally, there has been recent work on data driven conditional computation of subnetworks that has shown real progress in using a single model to share parameters among very different types of inputs such as images and text, reducing the computation requirement of multi-tower multimodal networks. Inspired by such line of work, we explore similar per patch conditional computation for the first time for mobile vision transformers (vision only case), that will eventually be used for single-tower multimodal edge models. We evaluate the model on Cornell Sap Sucker Woods 60, a fine grained bird species discrimination dataset. Our initial experiments uses $4X$ fewer parameters compared to MobileViTV2-1.0 with a $1$% accuracy drop on the iNaturalist '21 birds test data provided as part of the SSW60 dataset.

This work is motivated by an original dataset of reported mumps cases across nine regions of England, and focuses on the modeling of temporal dynamics and time-varying dependency patterns between the observed time series. The goal is to discover the possible presence of latent routes of contagion that go beyond the geographical locations of the regions, and instead may be explained through other non directly observable socio-economic factors. We build upon the recent statistics literature and extend the existing count time series network models by adopting a time-varying latent distance network model. This approach can efficiently capture across-series and across-time dependencies, which are both not directly observed from the data. We adopt a Bayesian hierarchical framework and perform parameter estimation using L-BFGS optimization and Hamiltonian Monte Carlo. We demonstrate with several simulation experiments that the model parameters can be accurately estimated under a variety of realistic dependency settings. Our real data application on mumps cases leads to a detailed view of some possible contagion routes. A critical advantage of our methodology is that it permits clear and interpretable visualizations of the complex relations between the time series and how these relations may evolve over time. The geometric nature of the latent embedding provides useful model based summaries. In particular, we show how to extract a measure of contraction of the inferred latent space, which can be interpreted as an overall risk for the escalation of contagion, at each point in time. Ultimately, the results highlight some possible critical transmission pathways and the role of key regions in driving infection dynamics, offering valuable perspectives that may be considered when designing public health strategies.

28 pages, 20 figures, 5 tables

Many of the existing works on quadrotor control address the trajectory tracking problem by employing a cascade design in which the translational and rotational dynamics are stabilized by two separate controllers. The stability of the cascade is often proved by employing trajectory-based arguments, most notably, integral input-to-state stability. In this paper, we follow a different route and present a control law ensuring that a composite function constructed from the translational and rotational tracking errors is a Lyapunov function for the closed-loop cascade. In particular, starting from a generic control law for the double integrator, we develop a suitable attitude control extension, by leveraging a backstepping-like procedure. Using this construction, we provide an almost global stability certificate. The proposed design employs the unit sphere $\mathcal{S}^2$ to describe the rotational degrees of freedom required for position control. This enables a simpler controller tuning and an improved tracking performance with respect to previous global solutions. The new design is demonstrated via numerical simulations and on real-world experiments.

Decision-making in robotics using denoising diffusion processes has increasingly become a hot research topic, but end-to-end policies perform poorly in tasks with rich contact and have limited controllability. This paper proposes Hierarchical Diffusion Policy (HDP), a new imitation learning method of using objective contacts to guide the generation of robot trajectories. The policy is divided into two layers: the high-level policy predicts the contact for the robot's next object manipulation based on 3D information, while the low-level policy predicts the action sequence toward the high-level contact based on the latent variables of observation and contact. We represent both level policies as conditional denoising diffusion processes, and combine behavioral cloning and Q-learning to optimize the low level policy for accurately guiding actions towards contact. We benchmark Hierarchical Diffusion Policy across 6 different tasks and find that it significantly outperforms the existing state of-the-art imitation learning method Diffusion Policy with an average improvement of 20.8%. We find that contact guidance yields significant improvements, including superior performance, greater interpretability, and stronger controllability, especially on contact-rich tasks. To further unlock the potential of HDP, this paper proposes a set of key technical contributions including snapshot gradient optimization, 3D conditioning, and prompt guidance, which improve the policy's optimization efficiency, spatial awareness, and controllability respectively. Finally, real world experiments verify that HDP can handle both rigid and deformable objects.

arXiv admin note: text overlap with arXiv:2303.04137 by other authors

Generating optimal trajectories for high-dimensional robotic systems in a time-efficient manner while adhering to constraints is a challenging task. To address this challenge, this paper introduces PHLAME, which applies pseudospectral collocation and spatial vector algebra to efficiently solve the Affine Geometric Heat Flow (AGHF) Partial Differential Equation (PDE) for trajectory optimization. Unlike traditional PDE approaches like the Hamilton-Jacobi-Bellman (HJB) PDE, which solve for a function over the entire state space, computing a solution to the AGHF PDE scales more efficiently because its solution is defined over a two-dimensional domain, thereby avoiding the intractability of state-space scaling. To solve the AGHF one usually applies the Method of Lines (MOL), which works by discretizing one variable of the AGHF PDE, effectively converting the PDE into a system of ordinary differential equations (ODEs) that can be solved using standard time-integration methods. Though powerful, this method requires a fine discretization to generate accurate solutions and still requires evaluating the AGHF PDE which can be computationally expensive for high-dimensional systems. PHLAME overcomes this deficiency by using a pseudospectral method, which reduces the number of function evaluations required to yield a high accuracy solution thereby allowing it to scale efficiently to high-dimensional robotic systems. To further increase computational speed, this paper presents analytical expressions for the AGHF and its Jacobian, both of which can be computed efficiently using rigid body dynamics algorithms. The proposed method PHLAME is tested across various dynamical systems, with and without obstacles and compared to a number of state-of-the-art techniques. PHLAME generates trajectories for a 44-dimensional state-space system in $\sim3$ seconds, much faster than current state-of-the-art techniques.

Reconstructing the physical complexity of many-body dynamical systems can be challenging. Starting from the trajectories of their constitutive units (raw data), typical approaches require selecting appropriate descriptors to convert them into time-series, which are then analyzed to extract interpretable information. However, identifying the most effective descriptor is often non-trivial. Here, we report a data-driven approach to compare the efficiency of various descriptors in extracting information from noisy trajectories and translating it into physically relevant insights. As a prototypical system with non-trivial internal complexity, we analyze molecular dynamics trajectories of an atomistic system where ice and water coexist in equilibrium near the solid/liquid transition temperature. We compare general and specific descriptors often used in aqueous systems: number of neighbors, molecular velocities, Smooth Overlap of Atomic Positions (SOAP), Local Environments and Neighbors Shuffling (LENS), Orientational Tetrahedral Order, and distance from the fifth neighbor ($d_5$). Using Onion Clustering -- an efficient unsupervised method for single-point time-series analysis -- we assess the maximum extractable information for each descriptor and rank them via a high-dimensional metric. Our results show that advanced descriptors like SOAP and LENS outperform classical ones due to higher signal-to-noise ratios. Nonetheless, even simple descriptors can rival or exceed advanced ones after local signal denoising. For example, $d_5$, initially among the weakest, becomes the most effective at resolving the system's non-local dynamical complexity after denoising. This work highlights the critical role of noise in information extraction from molecular trajectories and offers a data-driven approach to identify optimal descriptors for systems with characteristic internal complexity.

19 pages, 5 figures + 3 in supporting information (at the bottom of the manuscript)

Trajectory prediction for multi-agents in complex scenarios is crucial for applications like autonomous driving. However, existing methods often overlook environmental biases, which leads to poor generalization. Additionally, hardware constraints limit the use of large-scale data across environments, and continual learning settings exacerbate the challenge of catastrophic forgetting. To address these issues, we propose the Continual Causal Intervention (C$^{2}$INet) method for generalizable multi-agent trajectory prediction within a continual learning framework. Using variational inference, we align environment-related prior with posterior estimator of confounding factors in the latent space, thereby intervening in causal correlations that affect trajectory representation. Furthermore, we store optimal variational priors across various scenarios using a memory queue, ensuring continuous debiasing during incremental task training. The proposed C$^{2}$INet enhances adaptability to diverse tasks while preserving previous task information to prevent catastrophic forgetting. It also incorporates pruning strategies to mitigate overfitting. Comparative evaluations on three real and synthetic complex datasets against state-of-the-art methods demonstrate that our proposed method consistently achieves reliable prediction performance, effectively mitigating confounding factors unique to different scenarios. This highlights the practical value of our method for real-world applications.

Unmanned aerial vehicles (UAVs) have the potential for time-sensitive applications. Due to wireless channel variation, received data may have an expiration time, particularly in critical situations such as rescue operations, natural disasters, or the military. Age of Information (AoI) is a metric that measures the freshness of received packets to specify the validity period of information. In addition, it is necessary to guarantee the privacy of confidential information transmission through air-to-ground links against eavesdroppers. This paper investigates UAV-assisted covert communication to minimize AoI in the presence of an aerial eavesdropper for the first time. However, to ensure the eavesdropper's error detection rate, UAV-enabled beamforming employs the power-domain non-orthogonal multiple access (PD-NOMA) technique to cover the covert user by a public user. PD-NOMA technique significantly improves the user's AoI, too. The joint optimization problem contains non-convex constraints and coupled optimization variables, including UAV trajectory, beamforming design, and the user's AoI which is challenging to derive a direct solution. We have developed an efficient alternating optimization technique to address the formulated optimization problem. Numerical results demonstrate the impact of the main parameters on the performance of the proposed communication system.

Infinitesimal contraction analysis provides exponential convergence rates between arbitrary pairs of trajectories of a system by studying the system's linearization. An essentially equivalent viewpoint arises through stability analysis of a linear differential inclusion (LDI) encompassing the incremental behavior of the system. In this note, we study contraction of a system to a particular known trajectory, deriving a new LDI characterizing the error between arbitrary trajectories and this known trajectory. As with classical contraction analysis, this new inclusion is constructed via first partial derivatives of the system's vector field, and contraction rates are obtained with familiar tools: uniform bounding of the logarithmic norm and LMI-based Lyapunov conditions. Our LDI is guaranteed to outperform a usual contraction analysis in two special circumstances: i) when the bound on the logarithmic norm arises from an interval overapproximation of the Jacobian matrix, and ii) when the norm considered is the $\ell_1$ norm. Finally, we demonstrate how the proposed approach strictly improves an existing framework for ellipsoidal reachable set computation.

Decision Transformer (DT) can learn effective policy from offline datasets by converting the offline reinforcement learning (RL) into a supervised sequence modeling task, where the trajectory elements are generated auto-regressively conditioned on the return-to-go (RTG).However, the sequence modeling learning approach tends to learn policies that converge on the sub-optimal trajectories within the dataset, for lack of bridging data to move to better trajectories, even if the condition is set to the highest RTG.To address this issue, we introduce Diffusion-Based Trajectory Branch Generation (BG), which expands the trajectories of the dataset with branches generated by a diffusion model.The trajectory branch is generated based on the segment of the trajectory within the dataset, and leads to trajectories with higher returns.We concatenate the generated branch with the trajectory segment as an expansion of the trajectory.After expanding, DT has more opportunities to learn policies to move to better trajectories, preventing it from converging to the sub-optimal trajectories.Empirically, after processing with BG, DT outperforms state-of-the-art sequence modeling methods on D4RL benchmark, demonstrating the effectiveness of adding branches to the dataset without further modifications.

Reliable motion forecasting of surrounding agents is essential for ensuring the safe operation of autonomous vehicles. Many existing trajectory prediction methods rely heavily on high-definition (HD) maps as strong driving priors. However, the availability and accuracy of these priors are not guaranteed due to substantial costs to build, localization errors of vehicles, or ongoing road constructions. In this paper, we introduce MFTP, a Map-Free Trajectory Prediction method that offers several advantages. First, it eliminates the need for HD maps during inference while still benefiting from map priors during training via knowledge distillation. Second, we present a novel hierarchical encoder that effectively extracts spatial-temporal agent features and aggregates them into multiple trajectory queries. Additionally, we introduce an iterative decoder that sequentially decodes trajectory queries to generate the final predictions. Extensive experiments show that our approach achieves state-of-the-art performance on the Argoverse dataset under the map-free setting.

Online trajectory optimization and optimal control methods are crucial for enabling sustainable unmanned aerial vehicle (UAV) services, such as agriculture, environmental monitoring, and transportation, where available actuation and energy are limited. However, optimal controllers are highly sensitive to model mismatch, which can occur due to loaded equipment, packages to be delivered, or pre-existing variability in fundamental structural and thrust-related parameters. To circumvent this problem, optimal controllers can be paired with parameter estimators to improve their trajectory planning performance and perform adaptive control. However, UAV platforms are limited in terms of onboard processing power, oftentimes making nonlinear parameter estimation too computationally expensive to consider. To address these issues, we propose a relaxed, affine-in-parameters multirotor model along with an efficient optimal parameter estimator. We convexify the nominal Moving Horizon Parameter Estimation (MHPE) problem into a linear-quadratic form (LQ-MHPE) via an affine-in-parameter relaxation on the nonlinear dynamics, resulting in fast quadratic programs (QPs) that facilitate adaptive Model Predictve Control (MPC) in real time. We compare this approach to the equivalent nonlinear estimator in Monte Carlo simulations, demonstrating a decrease in average solve time and trajectory optimality cost by 98.2% and 23.9-56.2%, respectively.

8 pages, 5 figures, submitted to IEEE Sustech 2025

Given the inherent non-stationarity prevalent in real-world applications, continual Reinforcement Learning (RL) aims to equip the agent with the capability to address a series of sequentially presented decision-making tasks. Within this problem setting, a pivotal challenge revolves around \textit{catastrophic forgetting} issue, wherein the agent is prone to effortlessly erode the decisional knowledge associated with past encountered tasks when learning the new one. In recent progresses, the \textit{generative replay} methods have showcased substantial potential by employing generative models to replay data distribution of past tasks. Compared to storing the data from past tasks directly, this category of methods circumvents the growing storage overhead and possible data privacy concerns. However, constrained by the expressive capacity of generative models, existing \textit{generative replay} methods face challenges in faithfully reconstructing the data distribution of past tasks, particularly in scenarios with a myriad of tasks or high-dimensional data. Inspired by the success of diffusion models in various generative tasks, this paper introduces a novel continual RL algorithm DISTR (Diffusion-based Trajectory Replay) that employs a diffusion model to memorize the high-return trajectory distribution of each encountered task and wakeups these distributions during the policy learning on new tasks. Besides, considering the impracticality of replaying all past data each time, a prioritization mechanism is proposed to prioritize the trajectory replay of pivotal tasks in our method. Empirical experiments on the popular continual RL benchmark \texttt{Continual World} demonstrate that our proposed method obtains a favorable balance between \textit{stability} and \textit{plasticity}, surpassing various existing continual RL baselines in average success rate.

10 pages, 3 figures, 1 table, inclusion at ICLR 2024 Workshop on Generative Models for Decision Making

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.

Tenure is a cornerstone of the US academic system, yet its relationship to faculty research trajectories remains poorly understood. Conceptually, tenure systems may act as a selection mechanism, screening in high-output researchers; a dynamic incentive mechanism, encouraging high output prior to tenure but low output after tenure; and a creative search mechanism, encouraging tenured individuals to undertake high-risk work. Here, we integrate data from seven different sources to trace US tenure-line faculty and their research outputs at an unprecedented scale and scope, covering over 12,000 researchers across 15 disciplines. Our analysis reveals that faculty publication rates typically increase sharply during the tenure track and peak just before obtaining tenure. Post-tenure trends, however, vary across disciplines: in lab-based fields, such as biology and chemistry, research output typically remains high post-tenure, whereas in non-lab-based fields, such as mathematics and sociology, research output typically declines substantially post-tenure. Turning to creative search, faculty increasingly produce novel, high-risk research after securing tenure. However, this shift toward novelty and risk-taking comes with a decline in impact, with post-tenure research yielding fewer highly cited papers. Comparing outcomes across common career ages but different tenure years or comparing research trajectories in tenure-based and non-tenure-based research settings underscores that breaks in the research trajectories are sharply tied to the individual's tenure year. Overall, these findings provide a new empirical basis for understanding the tenure system, individual research trajectories, and the shape of scientific output.

Identifying and understanding the co-occurrence of multiple long-term conditions (MLTC) in individuals with intellectual disabilities (ID) is vital for effective healthcare management. These individuals often face earlier onset and higher prevalence of MLTCs, yet specific co-occurrence patterns remain unexplored. This study applies an unsupervised approach to characterise MLTC clusters based on shared disease trajectories using electronic health records (EHRs) from 13069 individuals with ID in Wales (2000-2021). Disease associations and temporal directionality were assessed, followed by spectral clustering to group shared trajectories. The population consisted of 52.3% males and 47.7% females, with an average of 4.5 conditions per patient. Males under 45 formed a single cluster dominated by neurological conditions (32.4%), while males above 45 had three clusters, the largest characterised circulatory (51.8%). Females under 45 formed one cluster with digestive conditions (24.6%) as most prevalent, while those aged 45 and older showed two clusters: one dominated by circulatory (34.1%), and the other by digestive (25.9%) and musculoskeletal (21.9%) system conditions. Mental illness, epilepsy, and reflux were common across groups. These clusters offer insights into disease progression in individuals with ID, informing targeted interventions and personalised healthcare strategies.

End-to-end style autonomous driving models have been developed recently. These models lack interpretability of decision-making process from perception to control of the ego vehicle, resulting in anxiety for passengers. To alleviate it, it is effective to build a model which outputs captions describing future behaviors of the ego vehicle and their reason. However, the existing approaches generate reasoning text that inadequately reflects the future plans of the ego vehicle, because they train models to output captions using momentary control signals as inputs. In this study, we propose a reasoning model that takes future planning trajectories of the ego vehicle as inputs to solve this limitation with the dataset newly collected.

Accepted and presented at ECCV 2024 2nd Workshop on Vision-Centric Autonomous Driving (VCAD) on September 30, 2024. 13 pages, 5 figures

The prediction of ship trajectories is a growing field of study in artificial intelligence. Traditional methods rely on the use of LSTM, GRU networks, and even Transformer architectures for the prediction of spatio-temporal series. This study proposes a viable alternative for predicting these trajectories using only GNSS positions. It considers this spatio-temporal problem as a natural language processing problem. The latitude/longitude coordinates of AIS messages are transformed into cell identifiers using the H3 index. Thanks to the pseudo-octal representation, it becomes easier for language models to learn the spatial hierarchy of the H3 index. The method is compared with a classical Kalman filter, widely used in the maritime domain, and introduces the Fr\'echet distance as the main evaluation metric. We show that it is possible to predict ship trajectories quite precisely up to 8 hours ahead with 30 minutes of context, using solely GNSS positions, without relying on any additional information such as speed, course, or external conditions - unlike many traditional methods. We demonstrate that this alternative works well enough to predict trajectories worldwide.

Unmanned aerial vehicles (UAVs) are gaining widespread use in wireless relay systems due to their exceptional flexibility and cost-effectiveness. This paper focuses on the integrated design of UAV trajectories and the precoders at both the transmitter and UAV in a UAV-assisted relay communication system, accounting for transmit power constraints and UAV flight limitations. Unlike previous works that primarily address multiple-input single-output (MISO) systems with Gaussian inputs, we investigate a more realistic scenario involving multiple-input multiple-output (MIMO) systems with finite-alphabet inputs. To tackle the challenging and inherently non-convex problem, we propose an efficient solution algorithm that leverages successive convex approximation and alternating optimization techniques. Simulation results validate the effectiveness of the proposed algorithm, demonstrating its capability to optimize system performance.

Virtual environments provide a rich and controlled setting for collecting detailed data on human behavior, offering unique opportunities for predicting human trajectories in dynamic scenes. However, most existing approaches have overlooked the potential of these environments, focusing instead on static contexts without considering userspecific factors. Employing the CREATTIVE3D dataset, our work models trajectories recorded in virtual reality (VR) scenes for diverse situations including road-crossing tasks with user interactions and simulated visual impairments. We propose Diverse Context VR Human Motion Prediction (DiVR), a cross-modal transformer based on the Perceiver architecture that integrates both static and dynamic scene context using a heterogeneous graph convolution network. We conduct extensive experiments comparing DiVR against existing architectures including MLP, LSTM, and transformers with gaze and point cloud context. Additionally, we also stress test our model's generalizability across different users, tasks, and scenes. Results show that DiVR achieves higher accuracy and adaptability compared to other models and to static graphs. This work highlights the advantages of using VR datasets for context-aware human trajectory modeling, with potential applications in enhancing user experiences in the metaverse. Our source code is publicly available at https://gitlab.inria.fr/ffrancog/creattive3d-divr-model.

We propose a robust and efficient framework to generate global trajectories for ground robots in complex 3D environments. The proposed method takes point cloud as input and efficiently constructs a multi-level map using triangular patches as the basic elements. A kinematic path search is adopted on the patches, where motion primitives on different patches combine to form the global min-time cost initial trajectory. We use a same-level expansion method to locate the nearest obstacle for each trajectory waypoint and construct an objective function with curvature, smoothness and obstacle terms for optimization. We evaluate the method on several complex 3D point cloud maps. Compared to existing methods, our method demonstrates higher robustness to point cloud noise, enabling the generation of high quality trajectory while maintaining high computational efficiency. Our code will be publicly available at https://github.com/ck-tian/MLMC-planner.

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.

Spatiotemporal trajectories are sequences of timestamped locations, which enable a variety of analyses that in turn enable important real-world applications. It is common to map trajectories to vectors, called embeddings, before subsequent analyses. Thus, the qualities of embeddings are very important. Methods for pre-training embeddings, which leverage unlabeled trajectories for training universal embeddings, have shown promising applicability across different tasks, thus attracting considerable interest. However, research progress on this topic faces two key challenges: a lack of a comprehensive overview of existing methods, resulting in several related methods not being well-recognized, and the absence of a unified pipeline, complicating the development of new methods and the analysis of methods. We present UniTE, a survey and a unified pipeline for this domain. In doing so, we present a comprehensive list of existing methods for pre-training trajectory embeddings, which includes methods that either explicitly or implicitly employ pre-training techniques. Further, we present a unified and modular pipeline with publicly available underlying code, simplifying the process of constructing and evaluating methods for pre-training trajectory embeddings. Additionally, we contribute a selection of experimental results using the proposed pipeline on real-world datasets. Implementation of the pipeline is publicly available at https://github.com/Logan-Lin/UniTE.

With the advancements of sensor hardware, traffic infrastructure and deep learning architectures, trajectory prediction of vehicles has established a solid foundation in intelligent transportation systems. However, existing solutions are often tailored to specific traffic networks at particular time periods. Consequently, deep learning models trained on one network may struggle to generalize effectively to unseen networks. To address this, we proposed a novel spatial-temporal trajectory prediction framework that performs cross-domain adaption on the attention representation of a Transformer-based model. A graph convolutional network is also integrated to construct dynamic graph feature embeddings that accurately model the complex spatial-temporal interactions between the multi-agent vehicles across multiple traffic domains. The proposed framework is validated on two case studies involving the cross-city and cross-period settings. Experimental results show that our proposed framework achieves superior trajectory prediction and domain adaptation performances over the state-of-the-art models.

Accepted at the IEEE International Conference on Systems, Man, and Cybernetics 2024

Diffusion models have revolutionized image synthesis, garnering significant research interest in recent years. Diffusion is an iterative algorithm in which samples are generated step-by-step, starting from pure noise. This process introduces the notion of diffusion trajectories, i.e., paths from the standard Gaussian distribution to the target image distribution. In this context, we study discriminative algorithms operating on these trajectories. Specifically, given a pre-trained diffusion model, we consider the problem of classifying images as part of the training dataset, generated by the model or originating from an external source. Our approach demonstrates the presence of patterns across steps that can be leveraged for classification. We also conduct ablation studies, which reveal that using higher-order gradient features to characterize the trajectories leads to significant performance gains and more robust algorithms.

This work investigates the reproducibility of the paper 'Explaining RL decisions with trajectories'. The original paper introduces a novel approach in explainable reinforcement learning based on the attribution decisions of an agent to specific clusters of trajectories encountered during training. We verify the main claims from the paper, which state that (i) training on less trajectories induces a lower initial state value, (ii) trajectories in a cluster present similar high-level patterns, (iii) distant trajectories influence the decision of an agent, and (iv) humans correctly identify the attributed trajectories to the decision of the agent. We recover the environments used by the authors based on the partial original code they provided for one of the environments (Grid-World), and implemented the remaining from scratch (Seaquest, HalfCheetah, Breakout and Q*Bert). While we confirm that (i), (ii), and (iii) partially hold, we extend on the largely qualitative experiments from the authors by introducing a quantitative metric to further support (iii), and new experiments and visual results for (i). Moreover, we investigate the use of different clustering algorithms and encoder architectures to further support (ii). We could not support (iv), given the limited extent of the original experiments. We conclude that, while some of the claims can be supported, further investigations and experiments could be of interest. We recognise the novelty of the work from the authors and hope that our work paves the way for clearer and more transparent approaches.

Accurate trajectory tracking is an essential characteristic for the safe navigation of a quadrotor in cluttered or disturbed environments. In this paper, we present in detail two state-of-the-art model-based control frameworks for trajectory tracking: the Linear Model Predictive Controller (LMPC) and the Nonlinear Model Predictive Controller (NMPC). Additionally, the kinematic and dynamic models of the quadrotor are comprehensively described. Finally, a simulation system is implemented to verify feasibility, demonstrating the effectiveness of both controllers.

In Vietnamese language, in the 25th National Conference on Electronics, Communications and Information Technology (REV-ECIT 2022), Hanoi, Vietnam

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 -- $\mathsf{QuITO}$ $\textsf{v.2}$ (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 $\mathsf{QuITO}$ $\textsf{v.2}$ along with all its functionalities for completeness. The package is available at: https://github.com/chatterjee-d/QuITOv2.git.

Submitted; 42 pages, comments are welcome

In recent years, the development of the Lunar Gateway and Artemis missions has renewed interest in lunar exploration, including both manned and unmanned missions. This interest necessitates accurate initial orbit determination (IOD) and orbit prediction (OP) in this domain, which faces significant challenges such as severe nonlinearity, sensitivity to initial conditions, large state-space volume, and sparse, faint, and unreliable measurements. This paper explores the capability of data-driven Koopman operator-based approximations for OP in these scenarios. Three stable periodic trajectories from distinct cislunar families are analyzed. The analysis includes theoretical justification for using a linear time-invariant system as the data-driven surrogate. This theoretical framework is supported by experimental validation. Furthermore, the accuracy is assessed by comparing the spectral content captured to period estimates derived from the fast Fourier transform (FFT) and Poincare-like sections.

arXiv admin note: text overlap with arXiv:2401.13784

In this paper, we present a novel RRT*-based strategy for generating kinodynamically feasible paths that satisfy temporal logic specifications. Our approach integrates a robustness metric for Linear Temporal Logics (LTL) with the system's motion constraints, ensuring that the resulting trajectories are both optimal and executable. We introduce a cost function that recursively computes the robustness of temporal logic specifications while penalizing time and control effort, striking a balance between path feasibility and logical correctness. We validate our approach with simulations and real-world experiments in complex environments, demonstrating its effectiveness in producing robust and practical motion plans. This work represents a significant step towards expanding the applicability of motion planning algorithms to more complex, real-world scenarios.

Natural terrain complexity often necessitates agile movements like jumping in animals to improve traversal efficiency. To enable similar capabilities in quadruped robots, complex real-time jumping maneuvers are required. Current research does not adequately address the problem of online omnidirectional jumping and neglects the robot's kinodynamic constraints during trajectory generation. This paper proposes a general and complete cascade online optimization framework for omnidirectional jumping for quadruped robots. Our solution systematically encompasses jumping trajectory generation, a trajectory tracking controller, and a landing controller. It also incorporates environmental perception to navigate obstacles that standard locomotion cannot bypass, such as jumping from high platforms. We introduce a novel jumping plane to parameterize omnidirectional jumping motion and formulate a tightly coupled optimization problem accounting for the kinodynamic constraints, simultaneously optimizing CoM trajectory, Ground Reaction Forces (GRFs), and joint states. To meet the online requirements, we propose an accelerated evolutionary algorithm as the trajectory optimizer to address the complexity of kinodynamic constraints. To ensure stability and accuracy in environmental perception post-landing, we introduce a coarse-to-fine relocalization method that combines global Branch and Bound (BnB) search with Maximum a Posteriori (MAP) estimation for precise positioning during navigation and jumping. The proposed framework achieves jump trajectory generation in approximately 0.1 seconds with a warm start and has been successfully validated on two quadruped robots on uneven terrains. Additionally, we extend the framework's versatility to humanoid robots.

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

To tackle the twin challenges of limited battery life and lengthy charging durations in electric vehicles (EVs), this paper introduces an Energy-efficient Hybrid Model Predictive Planner (EHMPP), which employs an energy-saving optimization strategy. EHMPP focuses on refining the design of the motion planner to be seamlessly integrated with the existing automatic driving algorithms, without additional hardware. It has been validated through simulation experiments on the Prescan, CarSim, and Matlab platforms, demonstrating that it can increase passive recovery energy by 11.74\% and effectively track motor speed and acceleration at optimal power. To sum up, EHMPP not only aids in trajectory planning but also significantly boosts energy efficiency in autonomous EVs.

Accepted at the IEEE International Conference on Systems, Man, and Cybernetics (SMC) 2024

In this paper, we present an approach for learning collision-free robot trajectories in the presence of moving obstacles. As a first step, we train a backup policy to generate evasive movements from arbitrary initial robot states using model-free reinforcement learning. When learning policies for other tasks, the backup policy can be used to estimate the potential risk of a collision and to offer an alternative action if the estimated risk is considered too high. No matter which action is selected, our action space ensures that the kinematic limits of the robot joints are not violated. We analyze and evaluate two different methods for estimating the risk of a collision. A physics simulation performed in the background is computationally expensive but provides the best results in deterministic environments. If a data-based risk estimator is used instead, the computational effort is significantly reduced, but an additional source of error is introduced. For evaluation, we successfully learn a reaching task and a basketball task while keeping the risk of collisions low. The results demonstrate the effectiveness of our approach for deterministic and stochastic environments, including a human-robot scenario and a ball environment, where no state can be considered permanently safe. By conducting experiments with a real robot, we show that our approach can generate safe trajectories in real time.

IEEE Robotics and Automation Letters (RA-L); 8 pages; 7 figures

This research presents FDASynthesis, a novel algorithm designed to generate synthetic GPS trajectory data while preserving privacy. After pre-processing the input GPS data, human mobility traces are modeled as multidimensional curves using Functional Data Analysis (FDA). Then, the synthesis process identifies the K-nearest trajectories and averages their Square-Root Velocity Functions (SRVFs) to generate synthetic data. This results in synthetic trajectories that maintain the utility of the original data while ensuring privacy. Although applied for human mobility research, FDASynthesis is highly adaptable to different types of functional data, offering a scalable solution in various application domains.

Updated version, correction of the notation

Methods for image-to-video generation have achieved impressive, photo-realistic quality. However, adjusting specific elements in generated videos, such as object motion or camera movement, is often a tedious process of trial and error, e.g., involving re-generating videos with different random seeds. Recent techniques address this issue by fine-tuning a pre-trained model to follow conditioning signals, such as bounding boxes or point trajectories. Yet, this fine-tuning procedure can be computationally expensive, and it requires datasets with annotated object motion, which can be difficult to procure. In this work, we introduce SG-I2V, a framework for controllable image-to-video generation that is self-guided$\unicode{x2013}$offering zero-shot control by relying solely on the knowledge present in a pre-trained image-to-video diffusion model without the need for fine-tuning or external knowledge. Our zero-shot method outperforms unsupervised baselines while being competitive with supervised models in terms of visual quality and motion fidelity.

Project page: https://kmcode1.github.io/Projects/SG-I2V/

Over the several recent years, there has been a boom in development of Flow Matching (FM) methods for generative modeling. One intriguing property pursued by the community is the ability to learn flows with straight trajectories which realize the Optimal Transport (OT) displacements. Straightness is crucial for the fast integration (inference) of the learned flow's paths. Unfortunately, most existing flow straightening methods are based on non-trivial iterative FM procedures which accumulate the error during training or exploit heuristics based on minibatch OT. To address these issues, we develop and theoretically justify the novel \textbf{Optimal Flow Matching} (OFM) approach which allows recovering the straight OT displacement for the quadratic transport in just one FM step. The main idea of our approach is the employment of vector field for FM which are parameterized by convex functions.

Tracking the trajectory of tennis players can help camera operators in production. Predicting future movement enables cameras to automatically track and predict a player's future trajectory without human intervention. Predicting future human movement in the context of complex physical tasks is also intellectually satisfying. Swift advancements in sports analytics and the wide availability of videos for tennis have inspired us to propose a novel method called Pose2Trajectory, which predicts a tennis player's future trajectory as a sequence derived from their body joints' data and ball position. Demonstrating impressive accuracy, our approach capitalizes on body joint information to provide a comprehensive understanding of the human body's geometry and motion, thereby enhancing the prediction of the player's trajectory. We use encoder-decoder Transformer architecture trained on the joints and trajectory information of the players with ball positions. The predicted sequence can provide information to help close-up cameras to keep tracking the tennis player, following centroid coordinates. We generate a high-quality dataset from multiple videos to assist tennis player movement prediction using object detection and human pose estimation methods. It contains bounding boxes and joint information for tennis players and ball positions in singles tennis games. Our method shows promising results in predicting the tennis player's movement trajectory with different sequence prediction lengths using the joints and trajectory information with the ball position.

Human mobility modeling from GPS-trajectories and synthetic trajectory generation are crucial for various applications, such as urban planning, disaster management and epidemiology. Both of these tasks often require filling gaps in a partially specified sequence of visits - a new problem that we call "controlled" synthetic trajectory generation. Existing methods for next-location prediction or synthetic trajectory generation cannot solve this problem as they lack the mechanisms needed to constrain the generated sequences of visits. Moreover, existing approaches (1) frequently treat space and time as independent factors, an assumption that fails to hold true in real-world scenarios, and (2) suffer from challenges in accuracy of temporal prediction as they fail to deal with mixed distributions and the inter-relationships of different modes with latent variables (e.g., day-of-the-week). These limitations become even more pronounced when the task involves filling gaps within sequences instead of solely predicting the next visit. We introduce TrajGPT, a transformer-based, multi-task, joint spatiotemporal generative model to address these issues. Taking inspiration from large language models, TrajGPT poses the problem of controlled trajectory generation as that of text infilling in natural language. TrajGPT integrates the spatial and temporal models in a transformer architecture through a Bayesian probability model that ensures that the gaps in a visit sequence are filled in a spatiotemporally consistent manner. Our experiments on public and private datasets demonstrate that TrajGPT not only excels in controlled synthetic visit generation but also outperforms competing models in next-location prediction tasks - Relatively, TrajGPT achieves a 26-fold improvement in temporal accuracy while retaining more than 98% of spatial accuracy on average.

10 pages, 3 figures, 32nd ACM SIGSPATIAL International Conference on Advances in Geographic Information Systems (ACM SIGSPATIAL 2024)

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

Trajectory prediction and generation are crucial for autonomous robots in dynamic environments. While prior research has typically focused on either prediction or generation, our approach unifies these tasks to provide a versatile framework and achieve state-of-the-art performance. While diffusion models excel in trajectory generation, their iterative sampling process is computationally intensive, hindering robotic systems' dynamic capabilities. We introduce Trajectory Conditional Flow Matching (T-CFM), a novel approach using flow matching techniques to learn a solver time-varying vector field for efficient, fast trajectory generation. T-CFM demonstrates effectiveness in adversarial tracking, real-world aircraft trajectory forecasting, and long-horizon planning, outperforming state-of-the-art baselines with 35% higher predictive accuracy and 142% improved planning performance. Crucially, T-CFM achieves up to 100$\times$ speed-up compared to diffusion models without sacrificing accuracy, enabling real-time decision making in robotics. Codebase: https://github.com/CORE-Robotics-Lab/TCFM

We propose an online iterative algorithm to find an optimal convex cover to under-approximate the free space for autonomous navigation to delineate Safe Flight Corridors (SFC). The convex cover consists of a set of polytopes such that the union of the polytopes represents obstacle-free space, allowing us to find trajectories for robots that lie within the convex cover. In order to find the SFC that facilitates optimal trajectory generation, we iteratively find overlapping polytopes of maximum volumes that include specified waypoints initialized by a geometric or kinematic planner. Constraints at waypoints appear in two alternating stages of a joint optimization problem, which is solved by a method inspired by the Alternating Direction Method of Multipliers (ADMM) with partially distributed variables. We validate the effectiveness of our proposed algorithm using a range of parameterized environments and show its applications for two-stage motion planning.

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

Accurately estimating spatiotemporal traffic states on freeways is a significant challenge due to limited sensor deployment and potential data corruption. In this study, we propose an efficient and robust low-rank model for precise spatiotemporal traffic speed state estimation (TSE) using lowpenetration vehicle trajectory data. Leveraging traffic wave priors, an oblique grid-based matrix is first designed to transform the inherent dependencies of spatiotemporal traffic states into the algebraic low-rankness of a matrix. Then, with the enhanced traffic state low-rankness in the oblique matrix, a low-rank matrix completion method is tailored to explicitly capture spatiotemporal traffic propagation characteristics and precisely reconstruct traffic states. In addition, an anomaly-tolerant module based on a sparse matrix is developed to accommodate corrupted data input and thereby improve the TSE model robustness. Notably, driven by the understanding of traffic waves, the computational complexity of the proposed efficient method is only correlated with the problem size itself, not with dataset size and hyperparameter selection prevalent in existing studies. Extensive experiments demonstrate the effectiveness, robustness, and efficiency of the proposed model. The performance of the proposed method achieves up to a 12% improvement in Root Mean Squared Error (RMSE) in the TSE scenarios and an 18% improvement in RMSE in the robust TSE scenarios, and it runs more than 20 times faster than the state-of-the-art (SOTA) methods.

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

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

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

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.

Individuals who identify as sexual and gender minorities, including lesbian, gay, bisexual, transgender, queer, and others (LGBTQ+) are more likely to experience poorer health than their heterosexual and cisgender counterparts. One primary source that drives these health disparities is minority stress (i.e., chronic and social stressors unique to LGBTQ+ communities' experiences adapting to the dominant culture). This stress is frequently expressed in LGBTQ+ users' posts on social media platforms. However, these expressions are not just straightforward manifestations of minority stress. They involve linguistic complexity (e.g., idiom or lexical diversity), rendering them challenging for many traditional natural language processing methods to detect. In this work, we designed a hybrid model using Graph Neural Networks (GNN) and Bidirectional Encoder Representations from Transformers (BERT), a pre-trained deep language model to improve the classification performance of minority stress detection. We experimented with our model on a benchmark social media dataset for minority stress detection (LGBTQ+ MiSSoM+). The dataset is comprised of 5,789 human-annotated Reddit posts from LGBTQ+ subreddits. Our approach enables the extraction of hidden linguistic nuances through pretraining on a vast amount of raw data, while also engaging in transductive learning to jointly develop representations for both labeled training data and unlabeled test data. The RoBERTa-GCN model achieved an accuracy of 0.86 and an F1 score of 0.86, surpassing the performance of other baseline models in predicting LGBTQ+ minority stress. Improved prediction of minority stress expressions on social media could lead to digital health interventions to improve the wellbeing of LGBTQ+ people-a community with high rates of stress-sensitive health problems.

This paper is accepted in 2024 IEEE 11th International Conference on Data Science and Advanced Analytics (DSAA)

Heatwaves, prolonged periods of extreme heat, have intensified in frequency and severity due to climate change, posing substantial risks to public health, ecosystems, and infrastructure. Despite advancements in Machine Learning (ML) modeling, accurate heatwave forecasting at weather scales (1--15 days) remains challenging due to the non-linear interactions between atmospheric drivers and the rarity of these extreme events. Traditional models relying on heuristic feature engineering often fail to generalize across diverse climates and capture the complexities of heatwave dynamics. This study introduces the Distribution-Informed Graph Neural Network (DI-GNN), a novel framework that integrates principles from Extreme Value Theory (EVT) into the graph neural network architecture. DI-GNN incorporates Generalized Pareto Distribution (GPD)-derived descriptors into the feature space, adjacency matrix, and loss function to enhance its sensitivity to rare heatwave occurrences. By prioritizing the tails of climatic distributions, DI-GNN addresses the limitations of existing methods, particularly in imbalanced datasets where traditional metrics like accuracy are misleading. Empirical evaluations using weather station data from British Columbia, Canada, demonstrate the superior performance of DI-GNN compared to baseline models. DI-GNN achieved significant improvements in balanced accuracy, recall, and precision, with high AUC and average precision scores, reflecting its robustness in distinguishing heatwave events.

23 pages, 13 figures, pdf format

This study presents a novel approach for predicting wall thickness changes in tubes during the nosing process. Specifically, we first provide a thorough analysis of nosing processes and the influencing parameters. We further set-up a Finite Element Method (FEM) simulation to better analyse the effects of varying process parameters. As however traditional FEM simulations, while accurate, are time-consuming and computationally intensive, which renders them inapplicable for real-time application, we present a novel modeling framework based on specifically designed graph neural networks as surrogate models. To this end, we extend the neural network architecture by directly incorporating information about the nosing process by adding different types of edges and their corresponding encoders to model object interactions. This augmentation enhances model accuracy and opens the possibility for employing precise surrogate models within closed-loop production processes. The proposed approach is evaluated using a new evaluation metric termed area between thickness curves (ABTC). The results demonstrate promising performance and highlight the potential of neural networks as surrogate models in predicting wall thickness changes during nosing forging processes.

Text-Attributed Graphs (TAGs) augment graph structures with natural language descriptions, facilitating detailed depictions of data and their interconnections across various real-world settings. However, existing TAG datasets predominantly feature textual information only at the nodes, with edges typically represented by mere binary or categorical attributes. This lack of rich textual edge annotations significantly limits the exploration of contextual relationships between entities, hindering deeper insights into graph-structured data. To address this gap, we introduce Textual-Edge Graphs Datasets and Benchmark (TEG-DB), a comprehensive and diverse collection of benchmark textual-edge datasets featuring rich textual descriptions on nodes and edges. The TEG-DB datasets are large-scale and encompass a wide range of domains, from citation networks to social networks. In addition, we conduct extensive benchmark experiments on TEG-DB to assess the extent to which current techniques, including pre-trained language models, graph neural networks, and their combinations, can utilize textual node and edge information. Our goal is to elicit advancements in textual-edge graph research, specifically in developing methodologies that exploit rich textual node and edge descriptions to enhance graph analysis and provide deeper insights into complex real-world networks. The entire TEG-DB project is publicly accessible as an open-source repository on Github, accessible at https://github.com/Zhuofeng-Li/TEG-Benchmark.

Accepted by NeurIPS 2024

Accurate ocean forecasting systems are vital for understanding marine dynamics, which play a crucial role in environmental management and climate adaptation strategies. Traditional numerical solvers, while effective, are computationally expensive and time-consuming. Recent advancements in machine learning have revolutionized weather forecasting, offering fast and energy-efficient alternatives. Building on these advancements, we introduce SeaCast, a neural network designed for high-resolution, medium-range ocean forecasting. SeaCast employs a graph-based framework to effectively handle the complex geometry of ocean grids and integrates external forcing data tailored to the regional ocean context. Our approach is validated through experiments at a high spatial resolution using the operational numerical model of the Mediterranean Sea provided by the Copernicus Marine Service, along with both numerical and data-driven atmospheric forcings.

28 pages, 35 figures. Accepted to the Tackling Climate Change with Machine Learning workshop at NeurIPS 2024

Over the last decade, graph neural networks (GNNs) have made significant progress in numerous graph machine learning tasks. In real-world applications, where domain shifts occur and labels are often unavailable for a new target domain, graph domain adaptation (GDA) approaches have been proposed to facilitate knowledge transfer from the source domain to the target domain. Previous efforts in tackling distribution shifts across domains have mainly focused on aligning the node embedding distributions generated by the GNNs in the source and target domains. However, as the core part of GDA approaches, the impact of the underlying GNN architecture has received limited attention. In this work, we explore this orthogonal direction, i.e., how to facilitate GDA with architectural enhancement. In particular, we consider a class of GNNs that are designed explicitly based on optimization problems, namely unfolded GNNs (UGNNs), whose training process can be represented as bi-level optimization. Empirical and theoretical analyses demonstrate that when transferring from the source domain to the target domain, the lower-level objective value generated by the UGNNs significantly increases, resulting in an increase in the upper-level objective as well. Motivated by this observation, we propose a simple yet effective strategy called cascaded propagation (CP), which is guaranteed to decrease the lower-level objective value. The CP strategy is widely applicable to general UGNNs, and we evaluate its efficacy with three representative UGNN architectures. Extensive experiments on five real-world datasets demonstrate that the UGNNs integrated with CP outperform state-of-the-art GDA baselines.

The objective of Radiology Report Generation (RRG) is to automatically generate coherent textual analyses of diseases based on radiological images, thereby alleviating the workload of radiologists. Current AI-based methods for RRG primarily focus on modifications to the encoder-decoder model architecture. To advance these approaches, this paper introduces an Organ-Regional Information Driven (ORID) framework which can effectively integrate multi-modal information and reduce the influence of noise from unrelated organs. Specifically, based on the LLaVA-Med, we first construct an RRG-related instruction dataset to improve organ-regional diagnosis description ability and get the LLaVA-Med-RRG. After that, we propose an organ-based cross-modal fusion module to effectively combine the information from the organ-regional diagnosis description and radiology image. To further reduce the influence of noise from unrelated organs on the radiology report generation, we introduce an organ importance coefficient analysis module, which leverages Graph Neural Network (GNN) to examine the interconnections of the cross-modal information of each organ region. Extensive experiments an1d comparisons with state-of-the-art methods across various evaluation metrics demonstrate the superior performance of our proposed method.

13 pages, 11 figures, WACV2025

The rapid spread of rumors on social media has posed significant challenges to maintaining public trust and information integrity. Since an information cascade process is essentially a propagation tree, recent rumor detection models leverage graph neural networks to additionally capture information propagation patterns, thus outperforming text-only solutions. Given the variations in topics and social impact of the root node, different source information naturally has distinct outreach capabilities, resulting in different heights of propagation trees. This variation, however, impedes the data-driven design of existing graph-based rumor detectors. Given a shallow propagation tree with limited interactions, it is unlikely for graph-based approaches to capture sufficient cascading patterns, questioning their ability to handle less popular news or early detection needs. In contrast, a deep propagation tree is prone to noisy user responses, and this can in turn obfuscate the predictions. In this paper, we propose a novel Epidemiology-informed Network (EIN) that integrates epidemiological knowledge to enhance performance by overcoming data-driven methods sensitivity to data quality. Meanwhile, to adapt epidemiology theory to rumor detection, it is expected that each users stance toward the source information will be annotated. To bypass the costly and time-consuming human labeling process, we take advantage of large language models to generate stance labels, facilitating optimization objectives for learning epidemiology-informed representations. Our experimental results demonstrate that the proposed EIN not only outperforms state-of-the-art methods on real-world datasets but also exhibits enhanced robustness across varying tree depths.

Domain generalization on graphs aims to develop models with robust generalization capabilities, ensuring effective performance on the testing set despite disparities between testing and training distributions. However, existing methods often rely on static encoders directly applied to the target domain, constraining its flexible adaptability. In contrast to conventional methodologies, which concentrate on developing specific generalized models, our framework, MLDGG, endeavors to achieve adaptable generalization across diverse domains by integrating cross-multi-domain meta-learning with structure learning and semantic identification. Initially, it introduces a generalized structure learner to mitigate the adverse effects of task-unrelated edges, enhancing the comprehensiveness of representations learned by Graph Neural Networks (GNNs) while capturing shared structural information across domains. Subsequently, a representation learner is designed to disentangle domain-invariant semantic and domain-specific variation information in node embedding by leveraging causal reasoning for semantic identification, further enhancing generalization. In the context of meta-learning, meta-parameters for both learners are optimized to facilitate knowledge transfer and enable effective adaptation to graphs through fine-tuning within the target domains, where target graphs are inaccessible during training. Our empirical results demonstrate that MLDGG surpasses baseline methods, showcasing its effectiveness in three different distribution shift settings.

Accepted in KDD 2025 (research track)

Graph Neural Networks (GNNs) are recognized as potent tools for processing real-world data organized in graph structures. Especially inductive GNNs, which allow for the processing of graph-structured data without relying on predefined graph structures, are becoming increasingly important in a wide range of applications. As such these networks become attractive targets for model-stealing attacks where an adversary seeks to replicate the functionality of the targeted network. Significant efforts have been devoted to developing model-stealing attacks that extract models trained on images and texts. However, little attention has been given to stealing GNNs trained on graph data. This paper identifies a new method of performing unsupervised model-stealing attacks against inductive GNNs, utilizing graph contrastive learning and spectral graph augmentations to efficiently extract information from the targeted model. The new type of attack is thoroughly evaluated on six datasets and the results show that our approach outperforms the current state-of-the-art by Shen et al. (2021). In particular, our attack surpasses the baseline across all benchmarks, attaining superior fidelity and downstream accuracy of the stolen model while necessitating fewer queries directed toward the target model.

Accepted at ECAI - 27th European Conference on Artificial Intelligence

Recent advances in Graph Neural Networks (GNNs) and Graph Transformers (GTs) have been driven by innovations in architectures and Positional Encodings (PEs), which are critical for augmenting node features and capturing graph topology. PEs are essential for GTs, where topological information would otherwise be lost without message-passing. However, PEs are often tested alongside novel architectures, making it difficult to isolate their effect on established models. To address this, we present a comprehensive benchmark of PEs in a unified framework that includes both message-passing GNNs and GTs. We also establish theoretical connections between MPNNs and GTs and introduce a sparsified GRIT attention mechanism to examine the influence of global connectivity. Our findings demonstrate that previously untested combinations of GNN architectures and PEs can outperform existing methods and offer a more comprehensive picture of the state-of-the-art. To support future research and experimentation in our framework, we make the code publicly available.

Galaxies grow and evolve in dark matter halos. Because dark matter is not visible, galaxies' halo masses ($\rm{M}{\rm{halo}}$) must be inferred indirectly. We present a graph neural network (GNN) model for predicting $\rm{M}{\rm{halo}}$ from stellar mass ($\rm{M}_{*}$) in simulated galaxy clusters using data from the IllustrisTNG simulation suite. Unlike traditional machine learning models like random forests, our GNN captures the information-rich substructure of galaxy clusters by using spatial and kinematic relationships between galaxy neighbour. A GNN model trained on the TNG-Cluster dataset and independently tested on the TNG300 simulation achieves superior predictive performance compared to other baseline models we tested. Future work will extend this approach to different simulations and real observational datasets to further validate the GNN model's ability to generalise.

9 pages, 4 figures, accepted at the NeurIPS ML4PS 2024 workshop

Molecular docking is a major element in drug discovery and design. It enables the prediction of ligand-protein interactions by simulating the binding of small molecules to proteins. Despite the availability of numerous docking algorithms, there is no single algorithm consistently outperforms the others across a diverse set of docking scenarios. This paper introduces GNNAS-Dock, a novel Graph Neural Network (GNN)-based automated algorithm selection system for molecular docking in blind docking situations. GNNs are accommodated to process the complex structural data of both ligands and proteins. They benefit from the inherent graph-like properties to predict the performance of various docking algorithms under different conditions. The present study pursues two main objectives: 1) predict the performance of each candidate docking algorithm, in terms of Root Mean Square Deviation (RMSD), thereby identifying the most accurate method for specific scenarios; and 2) choose the best computationally efficient docking algorithm for each docking case, aiming to reduce the time required for docking while maintaining high accuracy. We validate our approach on PDBBind 2020 refined set, which contains about 5,300 pairs of protein-ligand complexes.

We study the generalization capability of Unsupervised Learning in solving the Travelling Salesman Problem (TSP). We use a Graph Neural Network (GNN) trained with a surrogate loss function to generate an embedding for each node. We use these embeddings to construct a heat map that indicates the likelihood of each edge being part of the optimal route. We then apply local search to generate our final predictions. Our investigation explores how different training instance sizes, embedding dimensions, and distributions influence the outcomes of Unsupervised Learning methods. Our results show that training with larger instance sizes and increasing embedding dimensions can build a more effective representation, enhancing the model's ability to solve TSP. Furthermore, in evaluating generalization across different distributions, we first determine the hardness of various distributions and explore how different hardnesses affect the final results. Our findings suggest that models trained on harder instances exhibit better generalization capabilities, highlighting the importance of selecting appropriate training instances in solving TSP using Unsupervised Learning.

This paper introduces the Semantic Propagation Graph Neural Network (SProp GNN), a machine learning sentiment analysis (SA) architecture that relies exclusively on syntactic structures and word-level emotional cues to predict emotions in text. By semantically blinding the model to information about specific words, it is robust to biases such as political or gender bias that have been plaguing previous machine learning-based SA systems. The SProp GNN shows performance superior to lexicon-based alternatives such as VADER and EmoAtlas on two different prediction tasks, and across two languages. Additionally, it approaches the accuracy of transformer-based models while significantly reducing bias in emotion prediction tasks. By offering improved explainability and reducing bias, the SProp GNN bridges the methodological gap between interpretable lexicon approaches and powerful, yet often opaque, deep learning models, offering a robust tool for fair and effective emotion analysis in understanding human behavior through text.

Securing sensitive operations in today's interconnected software landscape is crucial yet challenging. Modern platforms rely on Trusted Execution Environments (TEEs), such as Intel SGX and ARM TrustZone, to isolate security sensitive code from the main system, reducing the Trusted Computing Base (TCB) and providing stronger assurances. However, identifying which code should reside in TEEs is complex and requires specialized expertise, which is not supported by current automated tools. Existing solutions often migrate entire applications to TEEs, leading to suboptimal use and an increased TCB. To address this gap, we propose Code Annotation Logic (CAL), a pioneering tool that automatically identifies security sensitive components for TEE isolation. CAL analyzes codebases, leveraging a graph-based approach with novel feature construction and employing a custom graph neural network model to accurately determine which parts of the code should be isolated. CAL effectively optimizes TCB, reducing the burden of manual analysis and enhancing overall security. Our contributions include the definition of security sensitive code, the construction and labeling of a comprehensive dataset of source files, a feature rich graph based data preparation pipeline, and the CAL model for TEE integration. Evaluation results demonstrate CAL's efficacy in identifying sensitive code with a recall of 86.05%, an F1 score of 81.56%, and an identification rate of 91.59% for security sensitive functions. By enabling efficient code isolation, CAL advances the secure development of applications using TEEs, offering a practical solution for developers to reduce attack vectors.

Graph Neural Networks (GNNs) and their message passing framework that leverages both structural and feature information, have become a standard method for solving graph-based machine learning problems. However, these approaches still struggle to generalise well beyond datasets that exhibit strong homophily, where nodes of the same class tend to connect. This limitation has led to the development of complex neural architectures that pose challenges in terms of efficiency and scalability. In response to these limitations, we focus on simpler and more scalable approaches and introduce Graph-aware Logistic Regression (GLR), a non-neural model designed for node classification tasks. Unlike traditional graph algorithms that use only a fraction of the information accessible to GNNs, our proposed model simultaneously leverages both node features and the relationships between entities. However instead of relying on message passing, our approach encodes each node's relationships as an additional feature vector, which is then combined with the node's self attributes. Extensive experimental results, conducted within a rigorous evaluation framework, show that our proposed GLR approach outperforms both foundational and sophisticated state-of-the-art GNN models in node classification tasks. Going beyond the traditional limited benchmarks, our experiments indicate that GLR increases generalisation ability while reaching performance gains in computation time up to two orders of magnitude compared to it best neural competitor.

Heterogeneous Information Networks (HINs), which consist of various types of nodes and edges, have recently demonstrated excellent performance in graph mining. However, most existing heterogeneous graph neural networks (HGNNs) ignore the problems of missing attributes, inaccurate attributes and scarce labels for nodes, which limits their expressiveness. In this paper, we propose a generative self-supervised model GraMI to address these issues simultaneously. Specifically, GraMI first initializes all the nodes in the graph with a low-dimensional representation matrix. After that, based on the variational graph autoencoder framework, GraMI learns both node-level and attribute-level embeddings in the encoder, which can provide fine-grained semantic information to construct node attributes. In the decoder, GraMI reconstructs both links and attributes. Instead of directly reconstructing raw features for attributed nodes, GraMI generates the initial low-dimensional representation matrix for all the nodes, based on which raw features of attributed nodes are further reconstructed to leverage accurate attributes. In this way, GraMI can not only complete informative features for non-attributed nodes, but rectify inaccurate ones for attributed nodes. Finally, we conduct extensive experiments to show the superiority of GraMI in tackling HINs with missing and inaccurate attributes.

The advent of the "pre-train, prompt" paradigm has recently extended its generalization ability and data efficiency to graph representation learning, following its achievements in Natural Language Processing (NLP). Initial graph prompt tuning approaches tailored specialized prompting functions for Graph Neural Network (GNN) models pre-trained with specific strategies, such as edge prediction, thus limiting their applicability. In contrast, another pioneering line of research has explored universal prompting via adding prompts to the input graph's feature space, thereby removing the reliance on specific pre-training strategies. However, the necessity to add feature prompts to all nodes remains an open question. Motivated by findings from prompt tuning research in the NLP domain, which suggest that highly capable pre-trained models need less conditioning signal to achieve desired behaviors, we advocate for strategically incorporating necessary and lightweight feature prompts to certain graph nodes to enhance downstream task performance. This introduces a combinatorial optimization problem, requiring a policy to decide 1) which nodes to prompt and 2) what specific feature prompts to attach. We then address the problem by framing the prompt incorporation process as a sequential decision-making problem and propose our method, RELIEF, which employs Reinforcement Learning (RL) to optimize it. At each step, the RL agent selects a node (discrete action) and determines the prompt content (continuous action), aiming to maximize cumulative performance gain. Extensive experiments on graph and node-level tasks with various pre-training strategies in few-shot scenarios demonstrate that our RELIEF outperforms fine-tuning and other prompt-based approaches in classification performance and data efficiency.

Accepted by SIGKDD 2025

This study presents a novel application of Graph Neural Networks (GNNs) to optimize dealership network planning for a luxury car manufacturer in the U.S. By conducting a comprehensive literature review on dealership location determinants, the study identifies 65 county-level explanatory variables, augmented by two additional measures of regional interconnectedness derived from social and mobility data. An ablation study involving 34 variable combinations and ten state-of-the-art GNN operators reveals key insights into the predictive power of various variables, particularly highlighting the significance of competition, demographic factors, and mobility patterns in influencing dealership location decisions. The analysis pinpoints seven specific counties as promising targets for network expansion. This research not only illustrates the effectiveness of GNNs in solving complex geospatial decision-making problems but also provides actionable recommendations and valuable methodological insights for industry practitioners.

Accetped at IEEE BigData 2024, 10 pages, 4 figures, 6 tables, code and data are available at https://github.com/carocciluca/gnn-site-selection

Graph neural networks (GNNs) have attracted significant attention for their outstanding performance in graph learning and node classification tasks. However, their vulnerability to adversarial attacks, particularly through susceptible nodes, poses a challenge in decision-making. The need for robust graph summarization is evident in adversarial challenges resulting from the propagation of attacks throughout the entire graph. In this paper, we address both performance and adversarial robustness in graph input by introducing the novel technique SHERD (Subgraph Learning Hale through Early Training Representation Distances). SHERD leverages information from layers of a partially trained graph convolutional network (GCN) to detect susceptible nodes during adversarial attacks using standard distance metrics. The method identifies "vulnerable (bad)" nodes and removes such nodes to form a robust subgraph while maintaining node classification performance. Through our experiments, we demonstrate the increased performance of SHERD in enhancing robustness by comparing the network's performance on original and subgraph inputs against various baselines alongside existing adversarial attacks. Our experiments across multiple datasets, including citation datasets such as Cora, Citeseer, and Pubmed, as well as microanatomical tissue structures of cell graphs in the placenta, highlight that SHERD not only achieves substantial improvement in robust performance but also outperforms several baselines in terms of node classification accuracy and computational complexity.

Graph classification is essential for understanding complex biological systems, where molecular structures and interactions are naturally represented as graphs. Traditional graph neural networks (GNNs) perform well on static tasks but struggle in dynamic settings due to catastrophic forgetting. We present Perturbed and Sparsified Continual Graph Learning (PSCGL), a robust and efficient continual graph learning framework for graph data classification, specifically targeting biological datasets. We introduce a perturbed sampling strategy to identify critical data points that contribute to model learning and a motif-based graph sparsification technique to reduce storage needs while maintaining performance. Additionally, our PSCGL framework inherently defends against graph backdoor attacks, which is crucial for applications in sensitive biological contexts. Extensive experiments on biological datasets demonstrate that PSCGL not only retains knowledge across tasks but also enhances the efficiency and robustness of graph classification models in biology.

Coarse-graining is a molecular modeling technique in which an atomistic system is represented in a simplified fashion that retains the most significant system features that contribute to a target output, while removing the degrees of freedom that are less relevant. This reduction in model complexity allows coarse-grained molecular simulations to reach increased spatial and temporal scales compared to corresponding all-atom models. A core challenge in coarse-graining is to construct a force field that represents the interactions in the new representation in a way that preserves the atomistic-level properties. Many approaches to building coarse-grained force fields have limited transferability between different thermodynamic conditions as a result of averaging over internal fluctuations at a specific thermodynamic state point. Here, we use a graph-convolutional neural network architecture, the Hierarchically Interacting Particle Neural Network with Tensor Sensitivity (HIP-NN-TS), to develop a highly automated training pipeline for coarse grained force fields which allows for studying the transferability of coarse-grained models based on the force-matching approach. We show that this approach not only yields highly accurate force fields, but also that these force fields are more transferable through a variety of thermodynamic conditions. These results illustrate the potential of machine learning techniques such as graph neural networks to improve the construction of transferable coarse-grained force fields.

Post-referee revisions. Accepted by Journal of Chemical Theory and Computation (JCTC). 46 pages, 10 figures + TOC figure + SI (19 pages, 6 figures)

Graph Neural Networks (GNNs) are emerging ML models to analyze graph-structure data. Graph Neural Network (GNN) execution involves both compute-intensive and memory-intensive kernels, the latter dominates the total time, being significantly bottlenecked by data movement between memory and processors. Processing-In-Memory (PIM) systems can alleviate this data movement bottleneck by placing simple processors near or inside to memory arrays. In this work, we introduce PyGim, an efficient ML library that accelerates GNNs on real PIM systems. We propose intelligent parallelization techniques for memory-intensive kernels of GNNs tailored for real PIM systems, and develop handy Python API for them. We provide hybrid GNN execution, in which the compute-intensive and memory-intensive kernels are executed in processor-centric and memory-centric computing systems, respectively. We extensively evaluate PyGim on a real-world PIM system with 1992 PIM cores using emerging GNN models, and demonstrate that it outperforms its state-of-the-art CPU counterpart on Intel Xeon by on average 3.04x, and achieves higher resource utilization than CPU and GPU systems. Our work provides useful recommendations for software, system and hardware designers. PyGim is publicly available at https://github.com/CMU-SAFARI/PyGim.

Traditional Chinese Medicine (TCM) involves complex compatibility mechanisms characterized by multi-component and multi-target interactions, which are challenging to quantify. To address this challenge, we applied graph artificial intelligence to develop a TCM multi-dimensional knowledge graph that bridges traditional TCM theory and modern biomedical science (https://zenodo.org/records/13763953 ). Using feature engineering and embedding, we processed key TCM terminology and Chinese herbal pieces (CHP), introducing medicinal properties as virtual nodes and employing graph neural networks with attention mechanisms to model and analyze 6,080 Chinese herbal formulas (CHF). Our method quantitatively assessed the roles of CHP within CHF and was validated using 215 CHF designed for COVID-19 management. With interpretable models, open-source data, and code (https://github.com/ZENGJingqi/GraphAI-for-TCM ), this study provides robust tools for advancing TCM theory and drug discovery.

10 pages, 5 figures. Includes open-source dataset and code for reproducibility

Rigid body interactions are fundamental to numerous scientific disciplines, but remain challenging to simulate due to their abrupt nonlinear nature and sensitivity to complex, often unknown environmental factors. These challenges call for adaptable learning-based methods capable of capturing complex interactions beyond explicit physical models and simulations. While graph neural networks can handle simple scenarios, they struggle with complex scenes and long-term predictions. We introduce a novel framework for modeling rigid body dynamics and learning collision interactions, addressing key limitations of existing graph-based methods. Our approach extends the traditional representation of meshes by incorporating higher-order topology complexes, offering a physically consistent representation. Additionally, we propose a physics-informed message-passing neural architecture, embedding physical laws directly in the model. Our method demonstrates superior accuracy, even during long rollouts, and exhibits strong generalization to unseen scenarios. Importantly, this work addresses the challenge of multi-entity dynamic interactions, with applications spanning diverse scientific and engineering domains.

Spatiotemporal Graph Neural Networks (ST-GNNs) and Transformers have shown significant promise in traffic forecasting by effectively modeling temporal and spatial correlations. However, rapid urbanization in recent years has led to dynamic shifts in traffic patterns and travel demand, posing major challenges for accurate long-term traffic prediction. The generalization capability of ST-GNNs in extended temporal scenarios and cross-city applications remains largely unexplored. In this study, we evaluate state-of-the-art models on an extended traffic benchmark and observe substantial performance degradation in existing ST-GNNs over time, which we attribute to their limited inductive capabilities. Our analysis reveals that this degradation stems from an inability to adapt to evolving spatial relationships within urban environments. To address this limitation, we reconsider the design of adaptive embeddings and propose a Principal Component Analysis (PCA) embedding approach that enables models to adapt to new scenarios without retraining. We incorporate PCA embeddings into existing ST-GNN and Transformer architectures, achieving marked improvements in performance. Notably, PCA embeddings allow for flexibility in graph structures between training and testing, enabling models trained on one city to perform zero-shot predictions on other cities. This adaptability demonstrates the potential of PCA embeddings in enhancing the robustness and generalization of spatiotemporal models.

Analyzing the motion of multiple biological agents, be it cells or individual animals, is pivotal for the understanding of complex collective behaviors. With the advent of advanced microscopy, detailed images of complex tissue formations involving multiple cell types have become more accessible in recent years. However, deciphering the underlying rules that govern cell movements is far from trivial. Here, we present a novel deep learning framework for estimating the underlying equations of motion from observed trajectories, a pivotal step in decoding such complex dynamics. Our framework integrates graph neural networks with neural differential equations, enabling effective prediction of two-body interactions based on the states of the interacting entities. We demonstrate the efficacy of our approach through two numerical experiments. First, we used simulated data from a toy model to tune the hyperparameters. Based on the obtained hyperparameters, we then applied this approach to a more complex model with non-reciprocal forces that mimic the collective dynamics of the cells of slime molds. Our results show that the proposed method can accurately estimate the functional forms of two-body interactions -- even when they are nonreciprocal -- thereby precisely replicating both individual and collective behaviors within these systems.

Accepted at NeurIPS 2024. Some contents are omitted due to arXiv's storage limit. Please refer to the full paper at OpenReview (NeurIPS 2024) or https://github.com/MasahitoUWAMICHI/collectiveMotionNN

Graph Neural Networks (GNNs) are powerful models that can manage complex data sources and their interconnection links. One of GNNs' main drawbacks is their lack of interpretability, which limits their application in sensitive fields. In this paper, we introduce a new methodology involving graph communities to address the interpretability of graph classification problems. The proposed method, called GECo, exploits the idea that if a community is a subset of graph nodes densely connected, this property should play a role in graph classification. This is reasonable, especially if we consider the message-passing mechanism, which is the basic mechanism of GNNs. GECo analyzes the contribution to the classification result of the communities in the graph, building a mask that highlights graph-relevant structures. GECo is tested for Graph Convolutional Networks on six artificial and four real-world graph datasets and is compared to the main explainability methods such as PGMExplainer, PGExplainer, GNNExplainer, and SubgraphX using four different metrics. The obtained results outperform the other methods for artificial graph datasets and most real-world datasets.

Training graph neural networks on large datasets has long been a challenge. Traditional approaches include efficiently representing the whole graph in-memory, designing parameter efficient and sampling-based models, and graph partitioning in a distributed setup. Separately, graph databases with native graph storage and query engines have been developed, which enable time and resource efficient graph analytics workloads. We show how to directly train a GNN on a graph DB, by retrieving minimal data into memory and sampling using the query engine. Our experiments show resource advantages for single-machine and distributed training. Our approach opens up a new way of scaling GNNs as well as a new application area for graph DBs.

Graph condensation, which reduces the size of a large-scale graph by synthesizing a small-scale condensed graph as its substitution, has immediately benefited various graph learning tasks. However, existing graph condensation methods rely on centralized data storage, which is unfeasible for real-world decentralized data distribution, and overlook data holders' privacy-preserving requirements. To bridge the gap, we propose and study the novel problem of federated graph condensation for graph neural networks (GNNs). Specifically, we first propose a general framework for federated graph condensation, in which we decouple the typical gradient matching process for graph condensation into client-side gradient calculation and server-side gradient matching. In this way, the burdensome computation cost in client-side is largely alleviated. Besides, our empirical studies show that under the federated setting, the condensed graph will consistently leak data membership privacy, i.e., the condensed graph during the federated training can be utilized to steal the training data under the membership inference attacks (MIA). To tackle this issue, we innovatively incorporate information bottleneck principles into the federated graph condensation, which only needs to extract partial node features in one local pre-training step and utilize the features during federated training. Extensive experiments on real-world datasets demonstrate that our framework can consistently protect membership privacy during training. Meanwhile, it also achieves comparable and even superior performance against existing centralized graph condensation and federated graph learning methods.

Graph Neural Networks (GNNs) have excelled in handling graph-structured data, attracting significant research interest. However, two primary challenges have emerged: interference between topology and attributes distorting node representations, and the low-pass filtering nature of most GNNs leading to the oversight of valuable high-frequency information in graph signals. These issues are particularly pronounced in heterophilic graphs. To address these challenges, we propose Dual-Frequency Filtering Self-aware Graph Neural Networks (DFGNN). DFGNN integrates low-pass and high-pass filters to extract smooth and detailed topological features, using frequency-specific constraints to minimize noise and redundancy in the respective frequency bands. The model dynamically adjusts filtering ratios to accommodate both homophilic and heterophilic graphs. Furthermore, DFGNN mitigates interference by aligning topological and attribute representations through dynamic correspondences between their respective frequency bands, enhancing overall model performance and expressiveness. Extensive experiments conducted on benchmark datasets demonstrate that DFGNN outperforms state-of-the-art methods in classification performance, highlighting its effectiveness in handling both homophilic and heterophilic graphs.

We present the MEEG dataset, a multi-modal collection of music-induced electroencephalogram (EEG) recordings designed to capture emotional responses to various musical stimuli across different valence and arousal levels. This public dataset facilitates an in-depth examination of brainwave patterns within musical contexts, providing a robust foundation for studying brain network topology during emotional processing. Leveraging the MEEG dataset, we introduce the Attention-based Temporal Learner with Dynamic Graph Neural Network (AT-DGNN), a novel framework for EEG-based emotion recognition. This model combines an attention mechanism with a dynamic graph neural network (DGNN) to capture intricate EEG dynamics. The AT-DGNN achieves state-of-the-art (SOTA) performance with an accuracy of 83.74% in arousal recognition and 86.01% in valence recognition, outperforming existing SOTA methods. Comparative analysis with traditional datasets, such as DEAP, further validates the model's effectiveness and underscores the potency of music as an emotional stimulus. This study advances graph-based learning methodology in brain-computer interfaces (BCI), significantly improving the accuracy of EEG-based emotion recognition. The MEEG dataset and source code are publicly available at https://github.com/xmh1011/AT-DGNN.

Graph Neural Networks (GNNs) have shown promising results in modeling graphs in various tasks. The training of GNNs, especially on specialized tasks such as bioinformatics, demands extensive expert annotations, which are expensive and usually contain sensitive information of data providers. The trained GNN models are often shared for deployment in the real world. As neural networks can memorize the training samples, the model parameters of GNNs have a high risk of leaking private training data. Our theoretical analysis shows the strong connections between trained GNN parameters and the training graphs used, confirming the training graph leakage issue. However, explorations into training data leakage from trained GNNs are rather limited. Therefore, we investigate a novel problem of stealing graphs from trained GNNs. To obtain high-quality graphs that resemble the target training set, a graph diffusion model with diffusion noise optimization is deployed as a graph generator. Furthermore, we propose a selection method that effectively leverages GNN model parameters to identify training graphs from samples generated by the graph diffusion model. Extensive experiments on real-world datasets demonstrate the effectiveness of the proposed framework in stealing training graphs from the trained GNN.

To be appeared in KDD 2025

Reinforcement learning (RL) agents are powerful tools for managing power grids. They use large amounts of data to inform their actions and receive rewards or penalties as feedback to learn favorable responses for the system. Once trained, these agents can efficiently make decisions that would be too computationally complex for a human operator. This ability is especially valuable in decarbonizing power networks, where the demand for RL agents is increasing. These agents are well suited to control grid actions since the action space is constantly growing due to uncertainties in renewable generation, microgrid integration, and cybersecurity threats. To assess the efficacy of RL agents in response to an adverse grid event, we use the Grid2Op platform for agent training. We employ a proximal policy optimization (PPO) algorithm in conjunction with graph neural networks (GNNs). By simulating agents' responses to grid events, we assess their performance in avoiding grid failure for as long as possible. The performance of an agent is expressed concisely through its reward function, which helps the agent learn the most optimal ways to reconfigure a grid's topology amidst certain events. To model multi-actor scenarios that threaten modern power networks, particularly those resulting from cyberattacks, we integrate an opponent that acts iteratively against a given agent. This interplay between the RL agent and opponent is utilized in N-k contingency screening, providing a novel alternative to the traditional security assessment.

6 pages, 5 figures, submitted to the 2025 Texas Power and Energy Conference (TPEC)

Graph clustering is an important unsupervised learning technique for partitioning graphs with attributes and detecting communities. However, current methods struggle to accurately capture true community structures and intra-cluster relations, be computationally efficient, and identify smaller communities. We address these challenges by integrating coarsening and modularity maximization, effectively leveraging both adjacency and node features to enhance clustering accuracy. We propose a loss function incorporating log-determinant, smoothness, and modularity components using a block majorization-minimization technique, resulting in superior clustering outcomes. The method is theoretically consistent under the Degree-Corrected Stochastic Block Model (DC-SBM), ensuring asymptotic error-free performance and complete label recovery. Our provably convergent and time-efficient algorithm seamlessly integrates with graph neural networks (GNNs) and variational graph autoencoders (VGAEs) to learn enhanced node features and deliver exceptional clustering performance. Extensive experiments on benchmark datasets demonstrate its superiority over existing state-of-the-art methods for both attributed and non-attributed graphs.

The first two authors contributed equally to this work

This paper builds upon our previous work on the Reconciled Polynomial Network (RPN). The original RPN model was designed under the assumption of input data independence, presuming the independence among both individual instances within data batches and attributes in each data instance. However, this assumption often proves invalid for function learning tasks involving complex, interdependent data such as language, images, time series, and graphs. Ignoring such data interdependence may inevitably lead to significant performance degradation. To overcome these limitations, we introduce the new Reconciled Polynomial Network (version 2), namely RPN 2, in this paper. By incorporating data and structural interdependence functions, RPN 2 explicitly models data interdependence via new component functions in its architecture. This enhancement not only significantly improves RPN 2's learning performance but also substantially expands its unifying potential, enabling it to encompass a broader range of contemporary dominant backbone models within its canonical representation. These backbones include, but are not limited to, convolutional neural networks (CNNs), recurrent neural networks (RNNs), graph neural networks (GNNs), and Transformers. Our analysis reveals that the fundamental distinctions among these backbone models primarily stem from their diverse approaches to defining the interdependence functions. Furthermore, this unified representation opens up new opportunities for designing innovative architectures with the potential to surpass the performance of these dominant backbones.

105 pages, 37 figures, 6 tables, preprint version

Multiple mobile robots play a significant role in various spatially distributed tasks.In unfamiliar and non-repetitive scenarios, reconstructing the global map is time-inefficient and sometimes unrealistic. Hence, research has focused on achieving real-time collaborative planning by utilizing sensor data from multiple robots located at different positions, all without relying on a global map.This paper introduces a Multi-Robot collaborative Path Planning method based on Geometric Graph Neural Network (MRPP-GeoGNN). We extract the features of each neighboring robot's sensory data and integrate the relative positions of neighboring robots into each interaction layer to incorporate obstacle information along with location details using geometric feature encoders. After that, a MLP layer is used to map the amalgamated local features to multiple forward directions for the robot's actual movement. We generated expert data in ROS to train the network and carried out both simulations and physical experiments to validate the effectiveness of the proposed method. Simulation results demonstrate an approximate 5% improvement in accuracy compared to the model based solely on CNN on expert datasets. The success rate is enhanced by about 4% compared to CNN, and the flowtime increase is reduced by approximately 18% in the ROS test, surpassing other GNN models. Besides, the proposed method is able to leverage neighbor's information and greatly improves path efficiency in real-world scenarios.

Textual-edge Graphs (TEGs), characterized by rich text annotations on edges, are increasingly significant in network science due to their ability to capture rich contextual information among entities. Existing works have proposed various edge-aware graph neural networks (GNNs) or let language models directly make predictions. However, they often fall short of fully capturing the contextualized semantics on edges and graph topology, respectively. This inadequacy is particularly evident in link prediction tasks that require a comprehensive understanding of graph topology and semantics between nodes. In this paper, we present a novel framework - Link2Doc, designed especially for link prediction on textual-edge graphs. Specifically, we propose to summarize neighborhood information between node pairs as a human-written document to preserve both semantic and topology information. A self-supervised learning model is then utilized to enhance GNN's text-understanding ability from language models. Empirical evaluations, including link prediction, edge classification, parameter analysis, runtime comparison, and ablation studies, on four real-world datasets demonstrate that Link2Doc achieves generally better performance against existing edge-aware GNNs and pre-trained language models in predicting links on TEGs.

Graph Neural Networks (GNNs) have been widely employed for semi-supervised node classification tasks on graphs. However, the performance of GNNs is significantly affected by label noise, that is, a small amount of incorrectly labeled nodes can substantially misguide model training. Mainstream solutions define node classification with label noise (NCLN) as a reliable labeling task, often introducing node similarity with quadratic computational complexity to more accurately assess label reliability. To this end, in this paper, we introduce the Label Ensemble Graph Neural Network (LEGNN), a lower complexity method for robust GNNs training against label noise. LEGNN reframes NCLN as a label ensemble task, gathering informative multiple labels instead of constructing a single reliable label, avoiding high-complexity computations for reliability assessment. Specifically, LEGNN conducts a two-step process: bootstrapping neighboring contexts and robust learning with gathered multiple labels. In the former step, we apply random neighbor masks for each node and gather the predicted labels as a high-probability label set. This mitigates the impact of inaccurately labeled neighbors and diversifies the label set. In the latter step, we utilize a partial label learning based strategy to aggregate the high-probability label information for model training. Additionally, we symmetrically gather a low-probability label set to counteract potential noise from the bootstrapped high-probability label set. Extensive experiments on six datasets demonstrate that LEGNN achieves outstanding performance while ensuring efficiency. Moreover, it exhibits good scalability on dataset with over one hundred thousand nodes and one million edges.

The landscape of financial transactions has grown increasingly complex due to the expansion of global economic integration and advancements in information technology. This complexity poses greater challenges in detecting and managing financial fraud. This review explores the role of Graph Neural Networks (GNNs) in addressing these challenges by proposing a unified framework that categorizes existing GNN methodologies applied to financial fraud detection. Specifically, by examining a series of detailed research questions, this review delves into the suitability of GNNs for financial fraud detection, their deployment in real-world scenarios, and the design considerations that enhance their effectiveness. This review reveals that GNNs are exceptionally adept at capturing complex relational patterns and dynamics within financial networks, significantly outperforming traditional fraud detection methods. Unlike previous surveys that often overlook the specific potentials of GNNs or address them only superficially, our review provides a comprehensive, structured analysis, distinctly focusing on the multifaceted applications and deployments of GNNs in financial fraud detection. This review not only highlights the potential of GNNs to improve fraud detection mechanisms but also identifies current gaps and outlines future research directions to enhance their deployment in financial systems. Through a structured review of over 100 studies, this review paper contributes to the understanding of GNN applications in financial fraud detection, offering insights into their adaptability and potential integration strategies.

Graph Neural Networks (GNNs) have gained traction across different domains such as transportation, bio-informatics, language processing, and computer vision. However, there is a noticeable absence of research on applying GNNs to supply chain networks. Supply chain networks are inherently graph-like in structure, making them prime candidates for applying GNN methodologies. This opens up a world of possibilities for optimizing, predicting, and solving even the most complex supply chain problems. A major setback in this approach lies in the absence of real-world benchmark datasets to facilitate the research and resolution of supply chain problems using GNNs. To address the issue, we present a real-world benchmark dataset for temporal tasks, obtained from one of the leading FMCG companies in Bangladesh, focusing on supply chain planning for production purposes. The dataset includes temporal data as node features to enable sales predictions, production planning, and the identification of factory issues. By utilizing this dataset, researchers can employ GNNs to address numerous supply chain problems, thereby advancing the field of supply chain analytics and planning. Source: https://github.com/CIOL-SUST/SupplyGraph

Accepted to 4th workshop on Graphs and more Complex structures for Learning and Reasoning, colocated with AAAI 2024. Extended journal version with experiments is available here: arXiv:2411.08550

Graph Neural Networks (GNNs) have achieved promising performance in a variety of graph-focused tasks. Despite their success, however, existing GNNs suffer from two significant limitations: a lack of interpretability in their results due to their black-box nature, and an inability to learn representations of varying orders. To tackle these issues, we propose a novel Model-agnostic Graph Neural Network (MaGNet) framework, which is able to effectively integrate information of various orders, extract knowledge from high-order neighbors, and provide meaningful and interpretable results by identifying influential compact graph structures. In particular, MaGNet consists of two components: an estimation model for the latent representation of complex relationships under graph topology, and an interpretation model that identifies influential nodes, edges, and node features. Theoretically, we establish the generalization error bound for MaGNet via empirical Rademacher complexity, and demonstrate its power to represent layer-wise neighborhood mixing. We conduct comprehensive numerical studies using simulated data to demonstrate the superior performance of MaGNet in comparison to several state-of-the-art alternatives. Furthermore, we apply MaGNet to a real-world case study aimed at extracting task-critical information from brain activity data, thereby highlighting its effectiveness in advancing scientific research.

Alzheimer's disease (AD) is a complex, progressive neurodegenerative disorder characterized by extracellular A\b{eta} plaques, neurofibrillary tau tangles, glial activation, and neuronal degeneration, involving multiple cell types and pathways. Current models often overlook the cellular context of these pathways. To address this, we developed a multiscale graph neural network (GNN) model, ALZ PINNACLE, using brain omics data from donors spanning the entire aging to AD spectrum. ALZ PINNACLE is based on the PINNACLE GNN framework, which learns context-aware protein, cell type, and tissue representations within a unified latent space. ALZ PINNACLE was trained on 14,951 proteins, 206,850 protein interactions, 7 cell types, and 48 cell subtypes or states. After pretraining, we investigated the learned embedding of APOE, the largest genetic risk factor for AD, across different cell types. Notably, APOE embeddings showed high similarity in microglial, neuronal, and CD8 cells, suggesting a similar role of APOE in these cell types. Fine tuning the model on AD risk genes revealed cell type contexts predictive of the role of APOE in AD. Our results suggest that ALZ PINNACLE may provide a valuable framework for uncovering novel insights into AD neurobiology.

Findings paper presented at Machine Learning for Health (ML4H) symposium 2024, December 15-16, 2024, Vancouver, Canada, 9 pages

Bitcoin, launched in 2008 by Satoshi Nakamoto, established a new digital economy where value can be stored and transferred in a fully decentralized manner - alleviating the need for a central authority. This paper introduces a large scale dataset in the form of a transactions graph representing transactions between Bitcoin users along with a set of tasks and baselines. The graph includes 252 million nodes and 785 million edges, covering a time span of nearly 13 years of and 670 million transactions. Each node and edge is timestamped. As for supervised tasks we provide two labeled sets i. a 33,000 nodes based on entity type and ii. nearly 100,000 Bitcoin addresses labeled with an entity name and an entity type. This is the largest publicly available data set of bitcoin transactions designed to facilitate advanced research and exploration in this domain, overcoming the limitations of existing datasets. Various graph neural network models are trained to predict node labels, establishing a baseline for future research. In addition, several use cases are presented to demonstrate the dataset's applicability beyond Bitcoin analysis. Finally, all data and source code is made publicly available to enable reproducibility of the results.

Scene graphs have proven to be highly effective for various scene understanding tasks due to their compact and explicit representation of relational information. However, current methods often overlook the critical importance of preserving symmetry when generating scene graphs from 3D point clouds, which can lead to reduced accuracy and robustness, particularly when dealing with noisy, multi-view data. This work, to the best of our knowledge, presents the first implementation of an Equivariant Scene Graph Neural Network (ESGNN) to generate semantic scene graphs from 3D point clouds, specifically for enhanced scene understanding. Furthermore, a significant limitation of prior methods is the absence of temporal modeling to capture time-dependent relationships among dynamically evolving entities within a scene. To address this gap, we introduce a novel temporal layer that leverages the symmetry-preserving properties of ESGNN to fuse scene graphs across multiple sequences into a unified global representation by an approximate graph-matching algorithm. Our combined architecture, termed the Temporal Equivariant Scene Graph Neural Network (TESGNN), not only surpasses existing state-of-the-art methods in scene estimation accuracy but also achieves faster convergence. Importantly, TESGNN is computationally efficient and straightforward to implement using existing frameworks, making it well-suited for real-time applications in robotics and computer vision. This approach paves the way for more robust and scalable solutions to complex multi-view scene understanding challenges. Our source code is publicly available at: https://github.com/HySonLab/TESGraph

arXiv admin note: text overlap with arXiv:2407.00609

Fully connected Graph Transformers (GT) have rapidly become prominent in the static graph community as an alternative to Message-Passing models, which suffer from a lack of expressivity, oversquashing, and under-reaching. However, in a dynamic context, by interconnecting all nodes at multiple snapshots with self-attention, GT loose both structural and temporal information. In this work, we introduce Supra-LAplacian encoding for spatio-temporal TransformErs (SLATE), a new spatio-temporal encoding to leverage the GT architecture while keeping spatio-temporal information. Specifically, we transform Discrete Time Dynamic Graphs into multi-layer graphs and take advantage of the spectral properties of their associated supra-Laplacian matrix. Our second contribution explicitly model nodes' pairwise relationships with a cross-attention mechanism, providing an accurate edge representation for dynamic link prediction. SLATE outperforms numerous state-of-the-art methods based on Message-Passing Graph Neural Networks combined with recurrent models (e.g LSTM), and Dynamic Graph Transformers, on 9 datasets. Code is available at: github.com/ykrmm/SLATE.

Graph neural networks (GNNs) have emerged as powerful tools for processing relational data in applications. However, GNNs suffer from the problem of oversmoothing, the property that the features of all nodes exponentially converge to the same vector over layers, prohibiting the design of deep GNNs. In this work we study oversmoothing in graph convolutional networks (GCNs) by using their Gaussian process (GP) equivalence in the limit of infinitely many hidden features. By generalizing methods from conventional deep neural networks (DNNs), we can describe the distribution of features at the output layer of deep GCNs in terms of a GP: as expected, we find that typical parameter choices from the literature lead to oversmoothing. The theory, however, allows us to identify a new, non-oversmoothing phase: if the initial weights of the network have sufficiently large variance, GCNs do not oversmooth, and node features remain informative even at large depth. We demonstrate the validity of this prediction in finite-size GCNs by training a linear classifier on their output. Moreover, using the linearization of the GCN GP, we generalize the concept of propagation depth of information from DNNs to GCNs. This propagation depth diverges at the transition between the oversmoothing and non-oversmoothing phase. We test the predictions of our approach and find good agreement with finite-size GCNs. Initializing GCNs near the transition to the non-oversmoothing phase, we obtain networks which are both deep and expressive.

This study presents a novel hybrid approach that combines Graph Neural Networks (GNNs) with Reynolds-Averaged Navier Stokes (RANS) equations to enhance the accuracy of mean flow reconstruction across a range of fluid dynamics applications. Traditional purely data-driven Neural Networks (NNs) models, often struggle maintaining physical consistency. Moreover, they typically require large datasets to achieve reliable performances. The GNN framework, which naturally handles unstructured data such as complex geometries in Computational Fluid Dynamics (CFD), is here integrated with RANS equations as a physical baseline model. The methodology leverages the adjoint method, enabling the use of RANS-derived gradients as optimization terms in the GNN training process. This ensures that the learned model adheres to the governing physics, maintaining physical consistency while improving the prediction accuracy. We test our approach on multiple CFD scenarios, including cases involving generalization with respect to the Reynolds number, sparse measurements, denoising and inpainting of missing portions of the mean flow. The results demonstrate significant improvements in the accuracy of the reconstructed mean flow compared to purely data-driven models, using limited amounts of data in the training dataset. The key strengths of this study are the integration of physical laws into the training process of the GNN, and the ability to achieve high-accuracy predictions with a limited amount of data, making this approach particularly valuable for applications in fluid dynamics where data is often scarce.

Graph Neural Networks (GNNs) with equivariant properties have achieved significant success in modeling complex dynamic systems and molecular properties. However, their expressiveness ability is limited by: (1) Existing methods often overlook the over-smoothing issue caused by traditional GNN models, as well as the gradient explosion or vanishing problems in deep GNNs. (2) Most models operate on first-order information, neglecting that the real world often consists of second-order systems, which further limits the model's representation capabilities. To address these issues, we propose the \textbf{Du}al \textbf{S}econd-order \textbf{E}quivariant \textbf{G}raph \textbf{O}rdinary Differential Equation (\method{}) for equivariant representation. Specifically, \method{} apply the dual second-order equivariant graph ordinary differential equations (Graph ODEs) on graph embeddings and node coordinates, simultaneously. Theoretically, we first prove that \method{} maintains the equivariant property. Furthermore, we provide theoretical insights showing that \method{} effectively alleviates the over-smoothing problem in both feature representation and coordinate update. Additionally, we demonstrate that the proposed \method{} mitigates the exploding and vanishing gradients problem, facilitating the training of deep multi-layer GNNs. Extensive experiments on benchmark datasets validate the superiority of the proposed \method{} compared to baselines.

Hybrid beamforming is vital in modern wireless systems, especially for massive MIMO and millimeter-wave (mmWave) deployments, offering efficient directional transmission with reduced hardware complexity. However, effective beamforming in multi-user scenarios relies heavily on accurate channel state information, the acquisition of which often requires significant pilot overhead, degrading system performance. To address this and inspired by the spatial congruence between sub-6GHz (sub-6G) and mmWave channels, we propose a Sub-6G information Aided Multi-User Hybrid Beamforming (SA-MUHBF) framework, avoiding excessive use of pilots at mmWave. SA-MUHBF employs a convolutional neural network to predict mmWave beamspace from sub-6G channel estimate, followed by a novel multi-layer graph neural network for analog beam selection and a linear minimum mean-square error algorithm for digital beamforming. Numerical results demonstrate that SA-MUHBF efficiently predicts the mmWave beamspace representation and achieves superior spectrum efficiency over state-of-the-art benchmarks. Moreover, SA-MUHBF demonstrates robust performance across varied sub-6G system configurations and exhibits strong generalization to unseen scenarios.

Accepted by IEEE JSAC NGAT

The spread of fake news on social media poses significant threats to individuals and society. Text-based and graph-based models have been employed for fake news detection by analysing news content and propagation networks, showing promising results in specific scenarios. However, these data-driven models heavily rely on pre-existing in-distribution data for training, limiting their performance when confronted with fake news from emerging or previously unseen domains, known as out-of-distribution (OOD) data. Tackling OOD fake news is a challenging yet critical task. In this paper, we introduce the Causal Subgraph-oriented Domain Adaptive Fake News Detection (CSDA) model, designed to enhance zero-shot fake news detection by extracting causal substructures from propagation graphs using in-distribution data and generalising this approach to OOD data. The model employs a graph neural network based mask generation process to identify dominant nodes and edges within the propagation graph, using these substructures for fake news detection. Additionally, the performance of CSDA is further improved through contrastive learning in few-shot scenarios, where a limited amount of OOD data is available for training. Extensive experiments on public social media datasets demonstrate that CSDA effectively handles OOD fake news detection, achieving a 7 to 16 percents accuracy improvement over other state-of-the-art models.

9 pages, 2 figures, 5 tables

Predicting spatio-temporal traffic flow presents significant challenges due to complex interactions between spatial and temporal factors. Existing approaches often address these dimensions in isolation, neglecting their critical interdependencies. In this paper, we introduce the Spatio-Temporal Unitized Model (STUM), a unified framework designed to capture both spatial and temporal dependencies while addressing spatio-temporal heterogeneity through techniques such as distribution alignment and feature fusion. It also ensures both predictive accuracy and computational efficiency. Central to STUM is the Adaptive Spatio-temporal Unitized Cell (ASTUC), which utilizes low-rank matrices to seamlessly store, update, and interact with space, time, as well as their correlations. Our framework is also modular, allowing it to integrate with various spatio-temporal graph neural networks through components such as backbone models, feature extractors, residual fusion blocks, and predictive modules to collectively enhance forecasting outcomes. Experimental results across multiple real-world datasets demonstrate that STUM consistently improves prediction performance with minimal computational cost. These findings are further supported by hyperparameter optimization, pre-training analysis, and result visualization. We provide our source code for reproducibility at https://anonymous.4open.science/r/STUM-E4F0.

Numerical simulation is a predominant tool for studying the dynamics in complex systems, but large-scale simulations are often intractable due to computational limitations. Here, we introduce the Neural Graph Simulator (NGS) for simulating time-invariant autonomous systems on graphs. Utilizing a graph neural network, the NGS provides a unified framework to simulate diverse dynamical systems with varying topologies and sizes without constraints on evaluation times through its non-uniform time step and autoregressive approach. The NGS offers significant advantages over numerical solvers by not requiring prior knowledge of governing equations and effectively handling noisy or missing data with a robust training scheme. It demonstrates superior computational efficiency over conventional methods, improving performance by over $10^5$ times in stiff problems. Furthermore, it is applied to real traffic data, forecasting traffic flow with state-of-the-art accuracy. The versatility of the NGS extends beyond the presented cases, offering numerous potential avenues for enhancement.

The increasing demand for robust security solutions across various industries has made Video Anomaly Detection (VAD) a critical task in applications such as intelligent surveillance, evidence investigation, and violence detection. Traditional approaches to VAD often rely on finetuning large pre-trained models, which can be computationally expensive and impractical for real-time or resource-constrained environments. To address this, MissionGNN introduced a more efficient method by training a graph neural network (GNN) using a fixed knowledge graph (KG) derived from large language models (LLMs) like GPT-4. While this approach demonstrated significant efficiency in computational power and memory, it faces limitations in dynamic environments where frequent updates to the KG are necessary due to evolving behavior trends and shifting data patterns. These updates typically require cloud-based computation, posing challenges for edge computing applications. In this paper, we propose a novel framework that facilitates continuous KG adaptation directly on edge devices, overcoming the limitations of cloud dependency. Our method dynamically modifies the KG through a three-phase process: pruning, alternating, and creating nodes, enabling real-time adaptation to changing data trends. This continuous learning approach enhances the robustness of anomaly detection models, making them more suitable for deployment in dynamic and resource-constrained environments.

Accepted to DATE 2025

Interactive exploration of the unknown physical properties of objects such as stiffness, mass, center of mass, friction coefficient, and shape is crucial for autonomous robotic systems operating continuously in unstructured environments. Precise identification of these properties is essential to manipulate objects in a stable and controlled way, and is also required to anticipate the outcomes of (prehensile or non-prehensile) manipulation actions such as pushing, pulling, lifting, etc. Our study focuses on autonomously inferring the physical properties of a diverse set of various homogeneous, heterogeneous, and articulated objects utilizing a robotic system equipped with vision and tactile sensors. We propose a novel predictive perception framework for identifying object properties of the diverse objects by leveraging versatile exploratory actions: non-prehensile pushing and prehensile pulling. As part of the framework, we propose a novel active shape perception to seamlessly initiate exploration. Our innovative dual differentiable filtering with Graph Neural Networks learns the object-robot interaction and performs consistent inference of indirectly observable time-invariant object properties. In addition, we formulate a $N$-step information gain approach to actively select the most informative actions for efficient learning and inference. Extensive real-robot experiments with planar objects show that our predictive perception framework results in better performance than the state-of-the-art baseline and demonstrate our framework in three major applications for i) object tracking, ii) goal-driven task, and iii) change in environment detection.

The paper presents a Graph Attention Convolutional Network (GACN) for flow reconstruction from very sparse data in time-varying geometries. The model incorporates a feature propagation algorithm as a preprocessing step to handle extremely sparse inputs, leveraging information from neighboring nodes to initialize missing features. In addition, a binary indicator is introduced as a validity mask to distinguish between the original and propagated data points, enabling more effective learning from sparse inputs. Trained on a unique data set of Direct Numerical Simulations (DNS) of a motored engine at a technically relevant operating condition, the GACN shows robust performance across different resolutions and domain sizes and can effectively handle unstructured data and variable input sizes. The model is tested on previously unseen DNS data as well as on an experimental data set from Particle Image Velocimetry (PIV) measurements that were not considered during training. A comparative analysis shows that the GACN consistently outperforms both a conventional Convolutional Neural Network (CNN) and cubic interpolation methods on the DNS and PIV test sets by achieving lower reconstruction errors and better capturing fine-scale turbulent structures. In particular, the GACN effectively reconstructs flow fields from domains up to 14 times larger than those observed during training, with the performance advantage increasing for larger domains.

Graph Neural Networks (GNNs) have advanced relational data analysis but lack invariance learning techniques common in image classification. In node classification with GNNs, it is actually the ego-graph of the center node that is classified. This research extends the scale invariance concept to node classification by drawing an analogy to image processing: just as scale invariance being used in image classification to capture multi-scale features, we propose the concept of scaled ego-graphs''. Scaled ego-graphs generalize traditional ego-graphs by replacing undirected single-edges withscaled-edges'', which are ordered sequences of multiple directed edges. We empirically assess the performance of the proposed scale invariance in graphs on seven benchmark datasets, across both homophilic and heterophilic structures. Our scale-invariance-based graph learning outperforms inception models derived from random walks by being simpler, faster, and more accurate. The scale invariance explains inception models' success on homophilic graphs and limitations on heterophilic graphs. To ensure applicability of inception model to heterophilic graphs as well, we further present ScaleNet, an architecture that leverages multi-scaled features. ScaleNet achieves state-of-the-art results on five out of seven datasets (four homophilic and one heterophilic) and matches top performance on the remaining two, demonstrating its excellent applicability. This represents a significant advance in graph learning, offering a unified framework that enhances node classification across various graph types. Our code is available at https://github.com/Qin87/ScaleNet/tree/July25.

Scale invariance in node classification is demonstrated and applied in graph transformation to develop ScaleNet, which achieves state-of-the-art performance on both homophilic and heterophilic directed graphs

Graph Neural Networks (GNNs) have shown great promise in tasks like node and graph classification, but they often struggle to generalize, particularly to unseen or out-of-distribution (OOD) data. These challenges are exacerbated when training data is limited in size or diversity. To address these issues, we introduce a theoretical framework using Rademacher complexity to compute a regret bound on the generalization error and then characterize the effect of data augmentation. This framework informs the design of GMM-GDA, an efficient graph data augmentation (GDA) algorithm leveraging the capability of Gaussian Mixture Models (GMMs) to approximate any distribution. Our approach not only outperforms existing augmentation techniques in terms of generalization but also offers improved time complexity, making it highly suitable for real-world applications.

Retrieving gene functional networks from knowledge databases presents a challenge due to the mismatch between disease networks and subtype-specific variations. Current solutions, including statistical and deep learning methods, often fail to effectively integrate gene interaction knowledge from databases or explicitly learn subtype-specific interactions. To address this mismatch, we propose GeSubNet, which learns a unified representation capable of predicting gene interactions while distinguishing between different disease subtypes. Graphs generated by such representations can be considered subtype-specific networks. GeSubNet is a multi-step representation learning framework with three modules: First, a deep generative model learns distinct disease subtypes from patient gene expression profiles. Second, a graph neural network captures representations of prior gene networks from knowledge databases, ensuring accurate physical gene interactions. Finally, we integrate these two representations using an inference loss that leverages graph generation capabilities, conditioned on the patient separation loss, to refine subtype-specific information in the learned representation. GeSubNet consistently outperforms traditional methods, with average improvements of 30.6%, 21.0%, 20.1%, and 56.6% across four graph evaluation metrics, averaged over four cancer datasets. Particularly, we conduct a biological simulation experiment to assess how the behavior of selected genes from over 11,000 candidates affects subtypes or patient distributions. The results show that the generated network has the potential to identify subtype-specific genes with an 83% likelihood of impacting patient distribution shifts. The GeSubNet resource is available: https://anonymous.4open.science/r/GeSubNet/

Under review as a conference paper at ICLR 2025

Graph Neural Networks (GNNs) have recently gained traction in transportation, bioinformatics, language and image processing, but research on their application to supply chain management remains limited. Supply chains are inherently graph-like, making them ideal for GNN methodologies, which can optimize and solve complex problems. The barriers include a lack of proper conceptual foundations, familiarity with graph applications in SCM, and real-world benchmark datasets for GNN-based supply chain research. To address this, we discuss and connect supply chains with graph structures for effective GNN application, providing detailed formulations, examples, mathematical definitions, and task guidelines. Additionally, we present a multi-perspective real-world benchmark dataset from a leading FMCG company in Bangladesh, focusing on supply chain planning. We discuss various supply chain tasks using GNNs and benchmark several state-of-the-art models on homogeneous and heterogeneous graphs across six supply chain analytics tasks. Our analysis shows that GNN-based models consistently outperform statistical Machine Learning and other Deep Learning models by around 10-30% in regression, 10-30% in classification and detection tasks, and 15-40% in anomaly detection tasks on designated metrics. With this work, we lay the groundwork for solving supply chain problems using GNNs, supported by conceptual discussions, methodological insights, and a comprehensive dataset.

27 Pages. Extended journal version of SupplyGraph (arXiv:2401.15299). In Review

Boolean circuit is a computational graph that consists of the dynamic directed graph structure and static functionality. The commonly used logic optimization and Boolean matching-based transformation can change the behavior of the Boolean circuit for its graph structure and functionality in logic synthesis. The graph structure-based Boolean circuit classification can be grouped into the graph classification task, however, the functionality-based Boolean circuit classification remains an open problem for further research. In this paper, we first define the proposed matching-equivalent class based on its ``Boolean-aware'' property. The Boolean circuits in the proposed class can be transformed into each other. Then, we present a commonly study framework based on graph neural network~(GNN) to analyze the key factors that can affect the Boolean-aware Boolean circuit classification. The empirical experiment results verify the proposed analysis, and it also shows the direction and opportunity to improve the proposed problem. The code and dataset will be released after acceptance.

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.

We found that there were critical problems in our paper, and we needed to redo the experiment, which was incomplete

Brain connectivity alternations associated with brain disorders have been widely reported in resting-state functional imaging (rs-fMRI) and diffusion tensor imaging (DTI). While many dual-modal fusion methods based on graph neural networks (GNNs) have been proposed, they generally follow homogenous fusion ways ignoring rich heterogeneity of dual-modal information. To address this issue, we propose a novel method that integrates functional and structural connectivity based on heterogeneous graph neural networks (HGNNs) to better leverage the rich heterogeneity in dual-modal images. We firstly use blood oxygen level dependency and whiter matter structure information provided by rs-fMRI and DTI to establish homo-meta-path, capturing node relationships within the same modality. At the same time, we propose to establish hetero-meta-path based on structure-function coupling and brain community searching to capture relations among cross-modal nodes. Secondly, we further introduce a heterogeneous graph pooling strategy that automatically balances homo- and hetero-meta-path, effectively leveraging heterogeneous information and preventing feature confusion after pooling. Thirdly, based on the flexibility of heterogeneous graphs, we propose a heterogeneous graph data augmentation approach that can conveniently address the sample imbalance issue commonly seen in clinical diagnosis. We evaluate our method on ADNI-3 dataset for mild cognitive impairment (MCI) diagnosis. Experimental results indicate the proposed method is effective and superior to other algorithms, with a mean classification accuracy of 93.3%.

Federated Graph Learning (FGL) is tasked with training machine learning models, such as Graph Neural Networks (GNNs), for multiple clients, each with its own graph data. Existing methods usually assume that each client has both node features and graph structure of its graph data. In real-world scenarios, however, there exist federated systems where only a part of the clients have such data while other clients (i.e. graphless clients) may only have node features. This naturally leads to a novel problem in FGL: how to jointly train a model over distributed graph data with graphless clients? In this paper, we propose a novel framework FedGLS to tackle the problem in FGL with graphless clients. In FedGLS, we devise a local graph learner on each graphless client which learns the local graph structure with the structure knowledge transferred from other clients. To enable structure knowledge transfer, we design a GNN model and a feature encoder on each client. During local training, the feature encoder retains the local graph structure knowledge together with the GNN model via knowledge distillation, and the structure knowledge is transferred among clients in global update. Our extensive experiments demonstrate the superiority of the proposed FedGLS over five baselines.

Accepted by Transactions on Machine Learning Research (TMLR)

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.

Accepted for BIBM 2024 AIBH Workshop

Supporting the health and well-being of dynamic populations around the world requires governmental agencies, organizations and researchers to understand and reason over complex relationships between human behavior and local contexts in order to identify high-risk groups and strategically allocate limited resources. Traditional approaches to these classes of problems often entail developing manually curated, task-specific features and models to represent human behavior and the natural and built environment, which can be challenging to adapt to new, or even, related tasks. To address this, we introduce a Population Dynamics Foundation Model (PDFM) that aims to capture the relationships between diverse data modalities and is applicable to a broad range of geospatial tasks. We first construct a geo-indexed dataset for postal codes and counties across the United States, capturing rich aggregated information on human behavior from maps, busyness, and aggregated search trends, and environmental factors such as weather and air quality. We then model this data and the complex relationships between locations using a graph neural network, producing embeddings that can be adapted to a wide range of downstream tasks using relatively simple models. We evaluate the effectiveness of our approach by benchmarking it on 27 downstream tasks spanning three distinct domains: health indicators, socioeconomic factors, and environmental measurements. The approach achieves state-of-the-art performance on all 27 geospatial interpolation tasks, and on 25 out of the 27 extrapolation and super-resolution tasks. We combined the PDFM with a state-of-the-art forecasting foundation model, TimesFM, to predict unemployment and poverty, achieving performance that surpasses fully supervised forecasting. The full set of embeddings and sample code are publicly available for researchers.

28 pages, 16 figures, preprint; v2: updated github url

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.

Foundation models (FMs) currently dominate news headlines. They employ advanced deep learning architectures to extract structural information autonomously from vast datasets through self-supervision. The resulting rich representations of complex systems and dynamics can be applied to many downstream applications. Therefore, FMs can find uses in electric power grids, challenged by the energy transition and climate change. In this paper, we call for the development of, and state why we believe in, the potential of FMs for electric grids. We highlight their strengths and weaknesses amidst the challenges of a changing grid. We argue that an FM learning from diverse grid data and topologies could unlock transformative capabilities, pioneering a new approach in leveraging AI to redefine how we manage complexity and uncertainty in the electric grid. Finally, we discuss a power grid FM concept, namely GridFM, based on graph neural networks and show how different downstream tasks benefit.

Major equal contributors: H.F.H., T.B., B.G., L.S.A.M., A.P., A.V., J.W.; Significant equal contributors: J.B., A.B.M., S.C., I.F., B.H., R.J., K.K., V.M., F.M., M.D.M., O.R., H.S., L.X., E.S.Y., A.Z.; Other equal contributors: A.J.B., R.J.B., B.P.B., J.S., S.S; Lead contact: H.F.H

Graph Neural Networks (GNNs) extend convolutional neural networks to operate on graphs. Despite their impressive performances in various graph learning tasks, the theoretical understanding of their generalization capability is still lacking. Previous GNN generalization bounds ignore the underlying graph structures, often leading to bounds that increase with the number of nodes -- a behavior contrary to the one experienced in practice. In this paper, we take a manifold perspective to establish the statistical generalization theory of GNNs on graphs sampled from a manifold in the spectral domain. As demonstrated empirically, we prove that the generalization bounds of GNNs decrease linearly with the size of the graphs in the logarithmic scale, and increase linearly with the spectral continuity constants of the filter functions. Notably, our theory explains both node-level and graph-level tasks. Our result has two implications: i) guaranteeing the generalization of GNNs to unseen data over manifolds; ii) providing insights into the practical design of GNNs, i.e., restrictions on the discriminability of GNNs are necessary to obtain a better generalization performance. We demonstrate our generalization bounds of GNNs using synthetic and multiple real-world datasets.

37 pages,25 figures, 10 tables

Under circumstances of heterophily, where nodes with different labels tend to be connected based on semantic meanings, Graph Neural Networks (GNNs) often exhibit suboptimal performance. Current studies on graph heterophily mainly focus on aggregation calibration or neighbor extension and address the heterophily issue by utilizing node features or structural information to improve GNN representations. In this paper, we propose and demonstrate that the valuable semantic information inherent in heterophily can be utilized effectively in graph learning by investigating the distribution of neighbors for each individual node within the graph. The theoretical analysis is carried out to demonstrate the efficacy of the idea in enhancing graph learning. Based on this analysis, we propose HiGNN, an innovative approach that constructs an additional new graph structure, that integrates heterophilous information by leveraging node distribution to enhance connectivity between nodes that share similar semantic characteristics. We conduct empirical assessments on node classification tasks using both homophilous and heterophilous benchmark datasets and compare HiGNN to popular GNN baselines and SoTA methods, confirming the effectiveness in improving graph representations. In addition, by incorporating heterophilous information, we demonstrate a notable enhancement in existing GNN-based approaches, and the homophily degree across real-world datasets, thus affirming the efficacy of our approach.

To improve the performance of Graph Neural Networks (GNNs), Graph Structure Learning (GSL) has been extensively applied to reconstruct or refine original graph structures, effectively addressing issues like heterophily, over-squashing, and noisy structures. While GSL is generally thought to improve GNN performance, it often leads to longer training times and more hyperparameter tuning. Besides, the distinctions among current GSL methods remain ambiguous from the perspective of GNN training, and there is a lack of theoretical analysis to quantify their effectiveness. Recent studies further suggest that, under fair comparisons with the same hyperparameter tuning, GSL does not consistently outperform baseline GNNs. This motivates us to ask a critical question: is GSL really useful for GNNs? To address this question, this paper makes two key contributions. First, we propose a new GSL framework, which includes three steps: GSL base (the representation used for GSL) construction, new structure construction, and view fusion, to better understand the effectiveness of GSL in GNNs. Second, after graph convolution, we analyze the differences in mutual information (MI) between node representations derived from the original topology and those from the newly constructed topology. Surprisingly, our empirical observations and theoretical analysis show that no matter which type of graph structure construction methods are used, after feeding the same GSL bases to the newly constructed graph, there is no MI gain compared to the original GSL bases. To fairly reassess the effectiveness of GSL, we conduct ablation experiments and find that it is the pretrained GSL bases that enhance GNN performance, and in most cases, GSL cannot improve GNN performance. This finding encourages us to rethink the essential components in GNNs, such as self-training and structural encoding, in GNN design rather than GSL.

Graph Neural Networks (GNNs) have demonstrated strong capabilities in processing structured data. While traditional GNNs typically treat each feature dimension equally during graph convolution, we raise an important question: Is the graph convolution operation equally beneficial for each feature? If not, the convolution operation on certain feature dimensions can possibly lead to harmful effects, even worse than the convolution-free models. In prior studies, to assess the impacts of graph convolution on features, people proposed metrics based on feature homophily to measure feature consistency with the graph topology. However, these metrics have shown unsatisfactory alignment with GNN performance and have not been effectively employed to guide feature selection in GNNs. To address these limitations, we introduce a novel metric, Topological Feature Informativeness (TFI), to distinguish between GNN-favored and GNN-disfavored features, where its effectiveness is validated through both theoretical analysis and empirical observations. Based on TFI, we propose a simple yet effective Graph Feature Selection (GFS) method, which processes GNN-favored and GNN-disfavored features separately, using GNNs and non-GNN models. Compared to original GNNs, GFS significantly improves the extraction of useful topological information from each feature with comparable computational costs. Extensive experiments show that after applying GFS to 8 baseline and state-of-the-art (SOTA) GNN architectures across 10 datasets, 83.75% of the GFS-augmented cases show significant performance boosts. Furthermore, our proposed TFI metric outperforms other feature selection methods. These results validate the effectiveness of both GFS and TFI. Additionally, we demonstrate that GFS's improvements are robust to hyperparameter tuning, highlighting its potential as a universal method for enhancing various GNN architectures.

Understanding how deep learning models predict oncology patient risk can provide critical insights into disease progression, support clinical decision-making, and pave the way for trustworthy and data-driven precision medicine. Building on recent advances in the spatial modeling of the tumor microenvironment using graph neural networks, we present an explainable cell graph (xCG) approach for survival prediction. We validate our model on a public cohort of imaging mass cytometry (IMC) data for 416 cases of lung adenocarcinoma. We explain survival predictions in terms of known phenotypes on the cell level by computing risk attributions over cell graphs, for which we propose an efficient grid-based layer-wise relevance propagation (LRP) method. Our ablation studies highlight the importance of incorporating the cancer stage and model ensembling to improve the quality of risk estimates. Our xCG method, together with the IMC data, is made publicly available to support further research.

Findings paper presented at Machine Learning for Health (ML4H) symposium 2024, December 15-16, 2024, Vancouver, Canada, 11 pages

Change detection (CD) is a critical remote sensing technique for identifying changes in the Earth's surface over time. The outstanding substance identifiability of hyperspectral images (HSIs) has significantly enhanced the detection accuracy, making hyperspectral change detection (HCD) an essential technology. The detection accuracy can be further upgraded by leveraging the graph structure of HSIs, motivating us to adopt the graph neural networks (GNNs) in solving HCD. For the first time, this work introduces quantum deep network (QUEEN) into HCD. Unlike GNN and CNN, both extracting the affine-computing features, QUEEN provides fundamentally different unitary-computing features. We demonstrate that through the unitary feature extraction procedure, QUEEN provides radically new information for deciding whether there is a change or not. Hierarchically, a graph feature learning (GFL) module exploits the graph structure of the bitemporal HSIs at the superpixel level, while a quantum feature learning (QFL) module learns the quantum features at the pixel level, as a complementary to GFL by preserving pixel-level detailed spatial information not retained in the superpixels. In the final classification stage, a quantum classifier is designed to cooperate with a traditional fully connected classifier. The superior HCD performance of the proposed QUEEN-empowered GNN (i.e., QUEEN-G) will be experimentally demonstrated on real hyperspectral datasets.

This work has been accepted by IEEE Transactions on Geoscience and Remote Sensing (TGRS)

End-to-end training with global optimization have popularized graph neural networks (GNNs) for node classification, yet inadvertently introduced vulnerabilities to adversarial edge-perturbing attacks. Adversaries can exploit the inherent opened interfaces of GNNs' input and output, perturbing critical edges and thus manipulating the classification results. Current defenses, due to their persistent utilization of global-optimization-based end-to-end training schemes, inherently encapsulate the vulnerabilities of GNNs. This is specifically evidenced in their inability to defend against targeted secondary attacks. In this paper, we propose the Graph Agent Network (GAgN) to address the aforementioned vulnerabilities of GNNs. GAgN is a graph-structured agent network in which each node is designed as an 1-hop-view agent. Through the decentralized interactions between agents, they can learn to infer global perceptions to perform tasks including inferring embeddings, degrees and neighbor relationships for given nodes. This empowers nodes to filtering adversarial edges while carrying out classification tasks. Furthermore, agents' limited view prevents malicious messages from propagating globally in GAgN, thereby resisting global-optimization-based secondary attacks. We prove that single-hidden-layer multilayer perceptrons (MLPs) are theoretically sufficient to achieve these functionalities. Experimental results show that GAgN effectively implements all its intended capabilities and, compared to state-of-the-art defenses, achieves optimal classification accuracy on the perturbed datasets.

Graph Neural Networks (GNNs) have gained popularity in numerous domains, yet they are vulnerable to backdoor attacks that can compromise their performance and ethical application. The detection of these attacks is crucial for maintaining the reliability and security of GNN classification tasks, but effective detection techniques are lacking. Recognizing the challenge in detecting such intrusions, we devised a novel detection method that creatively leverages graph-level explanations. By extracting and transforming secondary outputs from GNN explanation mechanisms, we developed seven innovative metrics for effective detection of backdoor attacks on GNNs. Additionally, we develop an adaptive attack to rigorously evaluate our approach. We test our method on multiple benchmark datasets and examine its efficacy against various attack models. Our results show that our method can achieve high detection performance, marking a significant advancement in safeguarding GNNs against backdoor attacks.

In the rapidly evolving domain of satellite communications, integrating advanced machine learning techniques, particularly split learning, is crucial for enhancing data processing and model training efficiency across satellites, space stations, and ground stations. Traditional ML approaches often face significant challenges within satellite networks due to constraints such as limited bandwidth and computational resources. To address this gap, we propose a novel framework for more efficient SL in satellite communications. Our approach, Dynamic Topology Informed Pruning, namely DTIP, combines differential privacy with graph and model pruning to optimize graph neural networks for distributed learning. DTIP strategically applies differential privacy to raw graph data and prunes GNNs, thereby optimizing both model size and communication load across network tiers. Extensive experiments across diverse datasets demonstrate DTIP's efficacy in enhancing privacy, accuracy, and computational efficiency. Specifically, on Amazon2M dataset, DTIP maintains an accuracy of 0.82 while achieving a 50% reduction in floating-point operations per second. Similarly, on ArXiv dataset, DTIP achieves an accuracy of 0.85 under comparable conditions. Our framework not only significantly improves the operational efficiency of satellite communications but also establishes a new benchmark in privacy-aware distributed learning, potentially revolutionizing data handling in space-based networks.

Link prediction is crucial for understanding complex networks but traditional Graph Neural Networks (GNNs) often rely on random negative sampling, leading to suboptimal performance. This paper introduces Fuzzy Graph Attention Networks (FGAT), a novel approach integrating fuzzy rough sets for dynamic negative sampling and enhanced node feature aggregation. Fuzzy Negative Sampling (FNS) systematically selects high-quality negative edges based on fuzzy similarities, improving training efficiency. FGAT layer incorporates fuzzy rough set principles, enabling robust and discriminative node representations. Experiments on two research collaboration networks demonstrate FGAT's superior link prediction accuracy, outperforming state-of-the-art baselines by leveraging the power of fuzzy rough sets for effective negative sampling and node feature learning.

Machine learning is becoming an increasingly valuable tool in mathematics, enabling one to identify subtle patterns across collections of examples so vast that they would be impossible for a single researcher to feasibly review and analyze. In this work, we use graph neural networks to investigate quiver mutation -- an operation that transforms one quiver (or directed multigraph) into another -- which is central to the theory of cluster algebras with deep connections to geometry, topology, and physics. In the study of cluster algebras, the question of mutation equivalence is of fundamental concern: given two quivers, can one efficiently determine if one quiver can be transformed into the other through a sequence of mutations? Currently, this question has only been resolved in specific cases. In this paper, we use graph neural networks and AI explainability techniques to discover mutation equivalence criteria for the previously unknown case of quivers of type $\tilde{D}_n$. Along the way, we also show that even without explicit training to do so, our model captures structure within its hidden representation that allows us to reconstruct known criteria from type $D_n$, adding to the growing evidence that modern machine learning models are capable of learning abstract and general rules from mathematical data.

Islamophobic language on online platforms fosters intolerance, making detection and elimination crucial for promoting harmony. Traditional hate speech detection models rely on NLP techniques like tokenization, part-of-speech tagging, and encoder-decoder models. However, Graph Neural Networks (GNNs), with their ability to utilize relationships between data points, offer more effective detection and greater explainability. In this work, we represent speeches as nodes and connect them with edges based on their context and similarity to develop the graph. This study introduces a novel paradigm using GNNs to identify and explain hate speech towards Islam. Our model leverages GNNs to understand the context and patterns of hate speech by connecting texts via pretrained NLP-generated word embeddings, achieving state-of-the-art performance and enhancing detection accuracy while providing valuable explanations. This highlights the potential of GNNs in combating online hate speech and fostering a safer, more inclusive online environment.

Accepted in: (i) NeurIPS 2023 : Muslims in ML Workshop (Non-archival) (https://www.musiml.org/schedule/#:~:text=Azmine%20Toushik%20Wasi) (ii) EMNLP 2024 : NLP for Positive Impact Workshop (Archival; ACL Anthology: https://aclanthology.org/2024.nlp4pi-1.23/)

Binary code similarity detection is an important problem with applications in areas such as malware analysis, vulnerability research and license violation detection. This paper proposes a novel graph neural network architecture combined with a novel graph data representation called call graphlets. A call graphlet encodes the neighborhood around each function in a binary executable, capturing the local and global context through a series of statistical features. A specialized graph neural network model operates on this graph representation, learning to map it to a feature vector that encodes semantic binary code similarities using deep-metric learning. The proposed approach is evaluated across five distinct datasets covering different architectures, compiler tool chains, and optimization levels. Experimental results show that the combination of call graphlets and the novel graph neural network architecture achieves comparable or state-of-the-art performance compared to baseline techniques across cross-architecture, mono-architecture and zero shot tasks. In addition, our proposed approach also performs well when evaluated against an out-of-domain function inlining task. The work provides a general and effective graph neural network-based solution for conducting binary code similarity detection.

13 pages, Under-Review

This paper studies a beam tracking problem in which an access point (AP), in collaboration with a reconfigurable intelligent surface (RIS), dynamically adjusts its downlink beamformers and the reflection pattern at the RIS in order to maintain reliable communications with multiple mobile user equipments (UEs). Specifically, the mobile UEs send uplink pilots to the AP periodically during the channel sensing intervals, the AP then adaptively configures the beamformers and the RIS reflection coefficients for subsequent data transmission based on the received pilots. This is an active sensing problem, because channel sensing involves configuring the RIS coefficients during the pilot stage and the optimal sensing strategy should exploit the trajectory of channel state information (CSI) from previously received pilots. Analytical solution to such an active sensing problem is very challenging. In this paper, we propose a deep learning framework utilizing a recurrent neural network (RNN) to automatically summarize the time-varying CSI obtained from the periodically received pilots into state vectors. These state vectors are then mapped to the AP beamformers and RIS reflection coefficients for subsequent downlink data transmissions, as well as the RIS reflection coefficients for the next round of uplink channel sensing. The mappings from the state vectors to the downlink beamformers and the RIS reflection coefficients for both channel sensing and downlink data transmission are performed using graph neural networks (GNNs) to account for the interference among the UEs. Simulations demonstrate significant and interpretable performance improvement of the proposed approach over the existing data-driven methods with nonadaptive channel sensing schemes.

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

Multicellular self-assembly into functional structures is a dynamic process that is critical in the development and diseases, including embryo development, organ formation, tumor invasion, and others. Being able to infer collective cell migratory dynamics from their static configuration is valuable for both understanding and predicting these complex processes. However, the identification of structural features that can indicate multicellular motion has been difficult, and existing metrics largely rely on physical instincts. Here we show that using a graph neural network (GNN), the motion of multicellular collectives can be inferred from a static snapshot of cell positions, in both experimental and synthetic datasets.

Accepted for publication at PRX Life

We introduce Deep Augmentation, an approach to implicit data augmentation using dropout or PCA to transform a targeted layer within a neural network to improve performance and generalization. We demonstrate Deep Augmentation through extensive experiments on contrastive learning tasks in NLP, computer vision, and graph learning. We observe substantial performance gains with Transformers, ResNets, and Graph Neural Networks as the underlying models in contrastive learning, but observe inverse effects on the corresponding supervised problems. Our analysis suggests that Deep Augmentation alleviates co-adaptation between layers, a problem exhibited by self-supervised learning where ground truth labels are not available. We use this observation to formulate a method for selecting which layer to target; in particular, our experimentation reveals that targeting deeper layers with Deep Augmentation outperforms augmenting the input data. The simple network- and modality-agnostic nature of this approach enables its integration into various machine learning pipelines.

The deployment of affordable Internet of Things (IoT) sensors for air pollution monitoring has increased in recent years due to their scalability and cost-effectiveness. However, accurately calibrating these sensors in uncontrolled environments remains a significant challenge. While expensive reference sensors can provide accurate ground truth data, they are often deployed on a limited scale due to high costs, leading to a scarcity of labeled data. In diverse urban environments, data distributions constantly shift due to varying factors such as traffic patterns, industrial activities, and weather conditions, which impact sensor readings. Consequently, traditional machine learning models -- despite their increasing deployment for environmental sensor calibration -- often struggle to provide reliable pollutant measurements across different locations due to domain shifts. To address these challenges, we propose a novel unsupervised domain adaptation (UDA) method specifically tailored for regression tasks on graph-structured data. Our approach leverages Graph Neural Networks (GNNs) to model the relationships between sensors. To effectively capture critical spatial-temporal interactions, we incorporate spatial-temporal graph neural networks (STGNNs), which extend GNNs by incorporating temporal dynamics. To handle the resulting larger embeddings, we propose a domain adaptation method using a closed-form solution inspired by the Tikhonov-regularized least-squares problem. This method leverages Cholesky decomposition and power iteration to align the subspaces between source and target domains. By aligning these subspaces, our approach allows low-cost IoT sensors to learn calibration parameters from expensive reference sensors. This facilitates reliable pollutant measurements in new locations without the need for additional costly equipment.

Discovering new superionic materials is essential for advancing solid-state batteries, which offer improved energy density and safety compared to the traditional lithium-ion batteries with liquid electrolytes. Conventional computational methods for identifying such materials are resource-intensive and not easily scalable. Recently, universal interatomic potential models have been developed using equivariant graph neural networks. These models are trained on extensive datasets of first-principles force and energy calculations. One can achieve significant computational advantages by leveraging them as the foundation for traditional methods of assessing the ionic conductivity, such as molecular dynamics or nudged elastic band techniques. However, the generalization error from model inference on diverse atomic structures arising in such calculations can compromise the reliability of the results. In this work, we propose an approach for the quick and reliable evaluation of ionic conductivity through the analysis of a universal interatomic potential. Our method incorporates a set of heuristic structure descriptors that effectively employ the rich knowledge of the underlying model while requiring minimal generalization capabilities. Using our descriptors, we rank lithium-containing materials in the Materials Project database according to their expected ionic conductivity. Eight out of the ten highest-ranked materials are confirmed to be superionic at room temperature in first-principles calculations. Notably, our method achieves a speed-up factor of approximately 50 compared to molecular dynamics driven by a machine-learning potential, and is at least 3,000 times faster compared to first-principles molecular dynamics.

Point process models are widely used for continuous asynchronous event data, where each data point includes time and additional information called "marks", which can be locations, nodes, or event types. This paper presents a novel point process model for discrete event data over graphs, where the event interaction occurs within a latent graph structure. Our model builds upon Hawkes's classic influence kernel-based formulation in the original self-exciting point processes work to capture the influence of historical events on future events' occurrence. The key idea is to represent the influence kernel by Graph Neural Networks (GNN) to capture the underlying graph structure while harvesting the strong representation power of GNNs. Compared with prior works focusing on directly modeling the conditional intensity function using neural networks, our kernel presentation herds the repeated event influence patterns more effectively by combining statistical and deep models, achieving better model estimation/learning efficiency and superior predictive performance. Our work significantly extends the existing deep spatio-temporal kernel for point process data, which is inapplicable to our setting due to the fundamental difference in the nature of the observation space being Euclidean rather than a graph. We present comprehensive experiments on synthetic and real-world data to show the superior performance of the proposed approach against the state-of-the-art in predicting future events and uncovering the relational structure among data.

Spatial multi-modal omics technology, highlighted by Nature Methods as an advanced biological technique in 2023, plays a critical role in resolving biological regulatory processes with spatial context. Recently, graph neural networks based on K-nearest neighbor (KNN) graphs have gained prominence in spatial multi-modal omics methods due to their ability to model semantic relations between sequencing spots. However, the fixed KNN graph fails to capture the latent semantic relations hidden by the inevitable data perturbations during the biological sequencing process, resulting in the loss of semantic information. In addition, the common lack of spot annotation and class number priors in practice further hinders the optimization of spatial multi-modal omics models. Here, we propose a novel spatial multi-modal omics resolved framework, termed PRototype-Aware Graph Adaptative Aggregation for Spatial Multi-modal Omics Analysis (PRAGA). PRAGA constructs a dynamic graph to capture latent semantic relations and comprehensively integrate spatial information and feature semantics. The learnable graph structure can also denoise perturbations by learning cross-modal knowledge. Moreover, a dynamic prototype contrastive learning is proposed based on the dynamic adaptability of Bayesian Gaussian Mixture Models to optimize the multi-modal omics representations for unknown biological priors. Quantitative and qualitative experiments on simulated and real datasets with 7 competing methods demonstrate the superior performance of PRAGA.

Recent papers in the graph machine learning literature have introduced a number of approaches for hyperbolic representation learning. The asserted benefits are improved performance on a variety of graph tasks, node classification and link prediction included. Claims have also been made about the geometric suitability of particular hierarchical graph datasets to representation in hyperbolic space. Despite these claims, our work makes a surprising discovery: when simple Euclidean models with comparable numbers of parameters are properly trained in the same environment, in most cases, they perform as well, if not better, than all introduced hyperbolic graph representation learning models, even on graph datasets previously claimed to be the most hyperbolic as measured by Gromov $\delta$-hyperbolicity (i.e., perfect trees). This observation gives rise to a simple question: how can this be? We answer this question by taking a careful look at the field of hyperbolic graph representation learning as it stands today, and find that a number of papers fail to diligently present baselines, make faulty modelling assumptions when constructing algorithms, and use misleading metrics to quantify geometry of graph datasets. We take a closer look at each of these three problems, elucidate the issues, perform an analysis of methods, and introduce a parametric family of benchmark datasets to ascertain the applicability of (hyperbolic) graph neural networks.

Node classification with Graph Neural Networks (GNN) under a fixed set of labels is well known in contrast to Graph Few-Shot Class Incremental Learning (GFSCIL), which involves learning a GNN classifier as graph nodes and classes growing over time sporadically. We introduce inductive GFSCIL that continually learns novel classes with newly emerging nodes while maintaining performance on old classes without accessing previous data. This addresses the practical concern of transductive GFSCIL, which requires storing the entire graph with historical data. Compared to the transductive GFSCIL, the inductive setting exacerbates catastrophic forgetting due to inaccessible previous data during incremental training, in addition to overfitting issue caused by label sparsity. Thus, we propose a novel method, called Topology-based class Augmentation and Prototype calibration (TAP). To be specific, it first creates a triple-branch multi-topology class augmentation method to enhance model generalization ability. As each incremental session receives a disjoint subgraph with nodes of novel classes, the multi-topology class augmentation method helps replicate such a setting in the base session to boost backbone versatility. In incremental learning, given the limited number of novel class samples, we propose an iterative prototype calibration to improve the separation of class prototypes. Furthermore, as backbone fine-tuning poses the feature distribution drift, prototypes of old classes start failing over time, we propose the prototype shift method for old classes to compensate for the drift. We showcase the proposed method on four datasets.

Breast compression simulation is essential for accurate image registration from 3D modalities to X-ray procedures like mammography. It accounts for tissue shape and position changes due to compression, ensuring precise alignment and improved analysis. Although Finite Element Analysis (FEA) is reliable for approximating soft tissue deformation, it struggles with balancing accuracy and computational efficiency. Recent studies have used data-driven models trained on FEA results to speed up tissue deformation predictions. We propose to explore Physics-based Graph Neural Networks (PhysGNN) for breast compression simulation. PhysGNN has been used for data-driven modelling in other domains, and this work presents the first investigation of their potential in predicting breast deformation during mammographic compression. Unlike conventional data-driven models, PhysGNN, which incorporates mesh structural information and enables inductive learning on unstructured grids, is well-suited for capturing complex breast tissue geometries. Trained on deformations from incremental FEA simulations, PhysGNN's performance is evaluated by comparing predicted nodal displacements with those from finite element (FE) simulations. This deep learning (DL) framework shows promise for accurate, rapid breast deformation approximations, offering enhanced computational efficiency for real-world scenarios.

Deep Breath @ MICCAI 2024

During the COVID-19 crisis, mechanistic models have been proven fundamental to guide evidence-based decision making. However, time-critical decisions in a dynamically changing environment restrict the time available for modelers to gather supporting evidence. As infectious disease dynamics are often heterogeneous on a spatial or demographic scale, models should be resolved accordingly. In addition, with a large number of potential interventions, all scenarios can barely be computed on time, even when using supercomputing facilities. We suggest to combine complex mechanistic models with data-driven surrogate models to allow for on-the-fly model adaptations by public health experts. We build upon a spatially and demographically resolved infectious disease model and train a graph neural network for data sets representing early phases of the pandemic. The resulting networks reached an execution time of less than a second, a significant speedup compared to the metapopulation approach. The suggested approach yields potential for on-the-fly execution and, thus, integration of disease dynamics models in low-barrier website applications. For the approach to be used with decision-making, datasets with larger variance will have to be considered.