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Ensemble of automated machine learning protocols that can be run sequentially through a single command line. The program works for regression and classification problems.

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

High-performance ML research

Library for fast calculations of **mo**lecula**r** **fe**at**u**re**s** from 3D structures for machine learning with a focus on steric descriptors.

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

Deep learning library for Chemistry based on Tensorflow

Self-Referencing Embedded Strings (SELFIES): A 100% robust molecular string representation.

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

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

A Library for Deep Learning in Biology and Chemistry.

A deep learning framework (based on Chainer) with applications in Biology and Chemistry.

Enables machine learning on three-dimensional molecular structure.

a robust molecular representation learning framework against distribution shifts.