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alphafold

Open source code for AlphaFold.

awesome-one-click-deployment

🪄 One-click deployment of many github open source projects to facilitate fast experience 一键部署各种Github开源AI项目

awesome-pretrain-on-molecules

[IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models

baichuan-13b

A 13B large language model developed by Baichuan Intelligent Technology

brain2020

Development and validation of an interpretable deep learning framework for Alzheimer's disease classification

cassandra

Cassandra is a Monte Carlo package to conduct atomistic simulations.

chemprop

Message Passing Neural Networks for Molecule Property Prediction

colossalai

Colossal-AI: A Unified Deep Learning System for Large-Scale Parallel Training

deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics

deepmind-research

This repository contains implementations and illustrative code to accompany DeepMind publications

dimenet

DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules" (NeurIPS-W 2020)

dpgen

The deep potential generator

equidock_public

geodiff

Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).

geoldm

Geometric Latent Diffusion Models for 3D Molecule Generation

gnn-model-explainer

gnn explainer

graph-network-explainability

Explainability techniques for Graph Networks, applied to a synthetic dataset and an organic chemistry task. Code for the workshop paper "Explainability Techniques for Graph Convolutional Networks" (ICML19)

graphormer

Graphormer is a deep learning package that allows researchers and developers to train custom models for molecule modeling tasks. It aims to accelerate the research and application in AI for molecule science, such as material design, drug discovery, etc.

graphrnn

graphsha

"GraphSHA: Synthesizing Harder Samples for Class-Imbalanced Node Classification" in KDD'23

graphsmote

Pytorch implementation of paper 'GraphSMOTE: Imbalanced Node Classification on Graphs with Graph Neural Networks' to appear on WSDM2021

janus

Python library for adaptive QM/MM methods

jax

Composable transformations of Python+NumPy programs: differentiate, vectorize, JIT to GPU/TPU, and more

lammps-conp

Constant potential method in LAMMPS

learn-pytorch-and-become-a-data-scientist

《学好Pytorch成为数据科学家》书籍随书代码

linpack-hpl

Linpack: configuration, install, optimization

mat

The official implementation of the Molecule Attention Transformer.

moleculargnn_smiles

The code of a graph neural network (GNN) for molecules, which is based on learning representations of r-radius subgraphs (i.e., fingerprints) in molecules.

molecule-generation

Molecular SMILE generation with recurrent neural networks

moses

Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models