deepmodeling/deepmd-kit

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

Differentiable, Hardware Accelerated, Molecular Dynamics

Public development project of the LAMMPS MD software package

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

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

OpenMM is a toolkit for molecular simulation using high performance GPU code.

FAIR Chemistry's library of machine learning methods for chemistry

Message Passing Neural Networks for Molecule Property Prediction

Open-source deep-learning framework for building, training, and fine-tuning deep learning models using state-of-the-art Physics-ML methods