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Deep learning library for Chemistry based on Tensorflow

OpenChem is a deep learning toolkit for Computational Chemistry with PyTorch backend.

A python package for optimizing chemical reactions using machine learning (contains 10 algorithms + several benchmarks).

A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models in R.

A Library for Deep Learning in Biology and Chemistry.

DGL-LifeSci is a [DGL](https://www.dgl.ai/)-based package for various applications in life science with graph neural network.

Molecular property prediction with unified API for diverse models and respresentations,

ChemML is a machine learning and informatics program suite for the analysis, mining, and modeling of chemical and materials data. (based on Tensorflow)

Directed message passing neural networks for property prediction of molecules and reactions with uncertainty and interpretation.