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

Experiments with expanded ensembles to explore chemical space

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.

Differentiable, Hardware Accelerated, Molecular Dynamics

Quantum chemistry program executor and IO standardizer (QCSchema).

Message Passing Neural Networks for Molecule Property Prediction

Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196

SchNetPack - Deep Neural Networks for Atomistic Systems

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

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

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

MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.

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

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

The Open Free Energy toolkit

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