AspirinCode/awesome-AI4MolConformation-MD

List of Molecular and Material design using Generative AI and Deep Learning

Awesome papers related to generative molecular modeling and design.

Auto3D generates low-energy conformers from SMILES/SDF

High level API for using machine learning models in OpenMM simulations

AI-enhanced computational chemistry

Force fields produced by the Open Force Field Initiative

Agentic framework for computational chemistry and materials science workflows

Learning Universal Representations of Intermolecular Interactions with ATOMICA

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