Yaowen Gu's starred repositories
hexo-theme-yilia
一个简洁优雅的hexo主题 A simple and elegant theme for hexo.
dgl-lifesci
Python package for graph neural networks in chemistry and biology
AlphaFold3
Implementation of Alpha Fold 3 from the paper: "Accurate structure prediction of biomolecular interactions with AlphaFold3" in PyTorch
AutoDock-Vina
AutoDock Vina
awesome-molecular-generation
Awesome papers related to generative molecular modeling and design.
NeuralPLexer
NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model
rdkit_summary
rdkit总结与实践
MoleculeACE
A tool for evaluating the predictive performance on activity cliff compounds of machine learning models
DiffBindFR
Diffusion model based protein-ligand flexible docking method
Rank-N-Contrast
[NeurIPS 2023, Spotlight] Rank-N-Contrast: Learning Continuous Representations for Regression
graph-representations
Comparing graph representations for molecular features prediction
comp-lab-class-2023
Computational Physical Chemistry Lab 2023