liugangcode/torch-molecule

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

SchNetPack - Deep Neural Networks for Atomistic Systems

Graphormer is a general-purpose deep learning backbone for molecular modeling.

Message Passing Neural Networks for Molecule Property Prediction

FAIR Chemistry's library of machine learning methods for chemistry

Scikit-learn compatible library for molecular fingerprints and chemoinformatics

CheMeleon Descriptor-based Foundation Model

TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentials. It was originally developed and is currently maintained by the Roitberg group.

The official sources for the RDKit library