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

Message Passing Neural Networks for Molecule Property Prediction

End-To-End Molecular Dynamics (MD) Engine using PyTorch

SchNetPack - Deep Neural Networks for Atomistic Systems

Quantum chemistry program executor and IO standardizer (QCSchema).

Differentiable, Hardware Accelerated, Molecular Dynamics

NequIP is a code for building E(3)-equivariant interatomic potentials

Public/backup repository of the GROMACS molecular simulation toolkit. Please do not mine the metadata blindly; we use https://gitlab.com/gromacs/gromacs for code review and issue tracking.

Experiments with expanded ensembles to explore chemical space

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

A powerful and flexible machine learning platform for drug discovery

Python package for graph neural networks in chemistry and biology

Public development project of the LAMMPS MD software package

Foundation Models for Genomics & Transcriptomics

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

Trainable, memory-efficient, and GPU-friendly PyTorch reproduction of AlphaFold 2

The Open Free Energy toolkit