Heavy OpenCL GPU stress tester

OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research

Open source stochastic quantum chemistry

Graph Neural Networks for Quantum Chemistry

Open source implementation of "Neural Message Passing for Quantum Chemistry"

Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry

A Computational Chemistry DataBase

This is the official repository for the paper "Machine Learning to Predict Standard Enthalpy of Formation of Hydrocarbons"

A Javascript cheminformatics toolkit.