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Performance Assessment of Universal Machine Learning Interatomic Potentials: Challenges and Directions for Materials’ Surfaces

#132 kntkb opened 4 months ago
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Antibody design using deep learning: from sequence and structure design to affinity maturation

#131 kntkb opened 4 months ago
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A Review of Large Language Models and Autonomous Agents in Chemistry

#130 kntkb opened 4 months ago
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Application of Generative Artificial Intelligence in Predicting Membrane Partitioning of Drugs: Combining Denoising Diffusion Probabilistic Models and MD Simulations Reduces the Computational Cost to One-Third

#129 kntkb opened 4 months ago
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Automated Absolute Binding Free Energy Calculation Workflow for Drug Discovery

#128 kntkb opened 4 months ago
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An Open Source Graph-Based Weighted Cycle Closure Method for Relative Binding Free Energy Calculations

#127 kntkb opened 7 months ago
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Attending to Graph Transformers

#126 kntkb opened 7 months ago
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A Hitchhiker's Guide to Geometric GNNs for 3D Atomic Systems

#125 kntkb opened 8 months ago
1
A Comparison of Antibody-Antigen Complex Sequence-to-Structure Prediction Methods and their Systematic Biases

#124 kntkb opened 8 months ago
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Broadening the Scope of Binding Free Energy Calculations Using a Separated Topologies Approach

#123 kntkb opened 8 months ago
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Generative AI for designing and validating easily synthesizable and structurally novel antibiotics

#122 kntkb opened 8 months ago
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(ANI-1xnr) Exploring the frontiers of chemistry with a general reactive machine learning potential

#121 kntkb opened 8 months ago
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molbloom: quick assessment of compound purchasability with bloom filters

#120 kntkb opened 8 months ago
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ACS Spring 2024 Notes

#119 kntkb opened 8 months ago
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Graph neural networks

#118 kntkb opened 8 months ago
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VirtualFlow 2.0 - The Next Generation Drug Discovery Platform Enabling Adaptive Screens of 69 Billion Molecules

#117 kntkb opened 8 months ago
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Transferable Machine Learning Interatomic Potential for Bond Dissociation Energy Prediction of Drug-like Molecules

#116 kntkb closed 9 months ago
1
Distributional Graphormer: Towards Predicting Equilibrium Distributions for Molecular Systems with Deep Learning

#115 kntkb opened 9 months ago
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Current and Future Roles of Artificial Intelligence in Medicinal Chemistry Synthesis

#114 kntkb opened 9 months ago
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DiffDec: Structure-Aware Scaffold Decoration with an End-to-End Diffusion Model

#113 kntkb opened 9 months ago
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GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions

#112 kntkb opened 9 months ago
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Evo: DNA foundation modeling from molecular to genome scale

#111 kntkb opened 9 months ago
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AlphaFold Meets Flow Matching for Generating Protein Ensembles

#110 kntkb closed 9 months ago
1
Generative Flows on Discrete State-Spaces: Enabling Multimodal Flows with Applications to Protein Co-Design

#109 kntkb opened 9 months ago
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Guiding diffusion models for antibody sequence and structure co-design with developability properties

#108 kntkb opened 9 months ago
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Advances in Antibody Design

#107 kntkb closed 9 months ago
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Machine learning optimization of candidate antibody yields highly diverse sub-nanomolar affinity antibody libraries

#106 kntkb opened 9 months ago
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Sparks of function by de novo protein design

#105 kntkb opened 9 months ago
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Enhancing Protein–Ligand Binding Affinity Predictions Using Neural Network Potentials

#104 kntkb opened 9 months ago
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AToM-OpenMM

#103 kntkb opened 9 months ago
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AiZynth Impact on Medicinal Chemistry Practice at AstraZeneca

#102 kntkb opened 9 months ago
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Predicting the price of molecules using their predicted synthetic pathways

#101 kntkb opened 9 months ago
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Group Equivariant Deep Learning - Lecture 3.5: Literature survey (3D Steerable graph NNs)

#100 kntkb opened 9 months ago
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Thompson Sampling─An Efficient Method for Searching Ultralarge Synthesis on Demand Databases

#99 kntkb opened 9 months ago
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Large Language Models: A Survey

#98 kntkb opened 9 months ago
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Solvation Structure and Thermodynamic Mapping (SSTMap): An Open-Source, Flexible Package for the Analysis of Water in Molecular Dynamics Trajectories

#97 kntkb opened 9 months ago
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Chemprop: A Machine Learning Package for Chemical Property Prediction

#96 kntkb closed 9 months ago
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Reliable protein-protein docking with AlphaFold, Rosetta, and replica-exchange

#95 kntkb opened 9 months ago
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Computer-aided multi-objective optimization in small molecule discovery

#94 kntkb opened 9 months ago
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Machine Learning Interatomic Potentials and Long-Range Physics

#93 kntkb opened 9 months ago
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Advances of Machine Learning in Materials Science: Ideas and Techniques

#92 kntkb opened 9 months ago
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antibody literatures (dump)

#91 kntkb opened 10 months ago
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Considerations for the Design of Antibody-Based Therapeutics

#90 kntkb opened 10 months ago
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Antigen-Specific Antibody Design and Optimization with Diffusion-Based Generative Models for Protein Structures

#89 kntkb opened 10 months ago
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ML-based antibody design (dump list)

#88 kntkb opened 10 months ago
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Rapid protein stability prediction using deep learning representations

#87 kntkb opened 10 months ago
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Example of ML method using QM descriptors

#86 kntkb opened 10 months ago
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Multi-task ADME/PK Prediction at Industrial Scale: Leveraging Large and Diverse Experimental Datasets

#85 kntkb opened 10 months ago
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QM descriptor development (memo)

#84 kntkb opened 11 months ago
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Applications of single-cell RNA sequencing in drug discovery and development

#83 kntkb opened 11 months ago
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