ACEsuit/mace

A deep learning package for many-body potential energy representation and molecular dynamics

FAIR Chemistry's library of machine learning methods for chemistry

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.

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

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

Message Passing Neural Networks for Molecule Property Prediction

Differentiable, Hardware Accelerated, Molecular Dynamics

Official implementation of MatterGen -- a generative model for inorganic materials design across the periodic table that can be fine-tuned to steer the generation towards a wide range of property constraints.

Official repository for the Boltz biomolecular interaction models