dLLM: Simple Diffusion Language Modeling

A framework for training energy-based diffusion models for sampling and energy estimation.

FAIR Chemistry's library of machine learning methods for chemistry

Latent Thermodynamic Flows

ML potentials via transfer learning

Public development project of the LAMMPS MD software package

An open library for the analysis of molecular dynamics trajectories

🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.

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

SchNetPack - Deep Neural Networks for Atomistic Systems

Supporting data for the DEEP-VES paper

OPES simulations

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

Development version of plumed 2

A unified framework for machine learning collective variables for enhanced sampling simulations