chemprop/chemprop

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

The official sources for the RDKit library

FAIR Chemistry's library of machine learning methods for chemistry

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

Chai-1, SOTA model for biomolecular structure prediction

Practical Cheminformatics Tutorials

Official repository for the Boltz biomolecular interaction models

AlphaFold 3 inference pipeline.

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.