AndChenCM

MBNN-att-for-Predicting-Molecular-Properties

Many-Body Function Neural Network with Atomic Attention Mechanism (MBNN-att) for Predicting Molecular Properties

masif-neosurf

MaSIF-neosurf: surface-based protein design for ternary complexes.

CookCode

Dynamic-GLEP

unimol

Personal practice of using UniMol

nutmeg

The Nutmeg machine learning models

SFTLLMs_for_ChemText_Mining

NeuralForceField

Neural Network Force Field based on PyTorch

PoseBench

Comprehensive benchmarking of protein-ligand structure generation methods (ICML 2024 AI4Science)

masif

MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.

esm

Evolutionary Scale Modeling (esm): Pretrained language models for proteins

GPIP

grok-1

Grok open release

mace-layer

Higher order equivariant graph neural networks for 3D point clouds

leedl-tutorial

《李宏毅深度学习教程》（李宏毅老师推荐👍，苹果书🍎），PDF下载地址：https://github.com/datawhalechina/leedl-tutorial/releases

DiT

Official PyTorch Implementation of "Scalable Diffusion Models with Transformers"

alphaflow

AlphaFold Meets Flow Matching for Generating Protein Ensembles

CAPSIF

CArbohydrate-Protein Site IdentiFier

localcolabfold

ColabFold on your local PC

eat_pytorch_in_20_days

Pytorch🍊🍉 is delicious, just eat it! 😋😋

PyG_tutorial

InfGCN-pytorch

Official implementation of the NeurIPS 23 spotlight paper of ♾️InfGCN♾️.

e3nn

A modular framework for neural networks with Euclidean symmetry

equiformer_v2

[ICLR'24] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations

ColabFold

Making Protein folding accessible to all!

geometric-gnns

List of Geometric GNNs for 3D atomic systems

SurfDock

SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction

fairchem

FAIR Chemistry's library of machine learning methods for chemistry

Umol

Protein-ligand structure prediction

dMaSIF

User friendly version of dMaSIF