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Provides functionality for producing geometric representations of protein and RNA structures, and biological interaction networks.

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

Deep learning library for Chemistry based on Tensorflow

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.

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

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

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.