tbwxmu's Stars
exalearn/covid-drug-design
Code and analyses related to the ExaLearn drug design efforts
PKUMDL-AI/AutoSynRoute
slightech/MYNT-EYE-S-SDK-Docs-zh_CN
MYNT EYE S SDK Docs (zh_CN)
binghong-ml/retro_star
Retro*: Learning Retrosynthetic Planning with Neural Guided A* Search
mufeili/DL4MolecularGraph
Literature of deep learning for graphs in Chemistry and Biology
snap-stanford/pretrain-gnns
Strategies for Pre-training Graph Neural Networks
zguo235/bayesian_retro
A bayesian retrosynthesis algorithm
ardigen/MAT
The official implementation of the Molecule Attention Transformer.
uvipen/Super-mario-bros-PPO-pytorch
Proximal Policy Optimization (PPO) algorithm for Super Mario Bros
Coughy1991/Combined_synthesis_planning
cando-developers/cando
Cando chemistry language
duolinwang/MusiteDeep_web
This repository contains the stand-alone tool for MusiteDeep server
dan2097/patent-reaction-extraction
Text mining of chemical reactions
wenhao-gao/askcos_synthesizability
open-reaction-database/ord-schema
Schema for the Open Reaction Database
Coughy1991/Reaction_condition_recommendation
Code for training machine learning model for reaction condition prediction
connorcoley/retrotemp
Retrosynthesis by template prediction (a la Segler and Waller)
papercodekl/MolecularGET
connorcoley/rexgen_direct
Template-free prediction of organic reaction outcomes
wengong-jin/nips17-rexgen
Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)
clinfo/kGCN
A graph-based deep learning framework for life science
rxn4chemistry/rxn4chemistry
Python wrapper for the IBM RXN for Chemistry API
ferbachega/gtkdynamo2
EasyHybrid - GTKDynamo is free/open source interface designed to facilitate determining reaction pathways in biological systems, specially using hybrid QC/MM (or QM/MM) methods.
evanseitz/POLARIS
Path of least action analysis on energy landscapes
datawhalechina/pumpkin-book
《机器学习》(西瓜书)公式详解
MALBECC/lio
Linear implementation of DFT calculations (CPU and GPU)
tsudalab/ChemTS
Molecule Design using Monte Carlo Tree Search with Neural Rollout
TUNNELING-GROUP/aqua-duct
insilichem/ommprotocol
A command line application to launch molecular dynamics simulations with OpenMM
AJluttens/example-documentation-DOCK
Example of documentation for new users