role-framework

Quantum chemistry program executor and IO standardizer (QCSchema).

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.

SchNetPack - Deep Neural Networks for Atomistic Systems

Message Passing Neural Networks for Molecule Property Prediction

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

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

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

Experiments with expanded ensembles to explore chemical space

Differentiable, Hardware Accelerated, Molecular Dynamics

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

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

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

Public development project of the LAMMPS MD software package

A powerful and flexible machine learning platform for drug discovery

Python package for graph neural networks in chemistry and biology

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

Foundation Models for Genomics & Transcriptomics