neural-network-potentials

Here are 6 public repositories matching this topic...

AspirinCode / awesome-AI4MolConformation-MD

List of molecules (small molecules, RNA, peptide, protein, enzymes, antibody, and PPIs) conformations and molecular dynamics (force fields) using generative artificial intelligence and deep learning

flow molecular-dynamics openmm transformer gan vae gromacs amber ppi active-learning lstm-neural-networks force-fields gnns enzymes llm neural-network-potentials proteinconformations

Updated Dec 13, 2025

erwallace / neural-optimiser

Star

Batched optimisation algorithms for neural network potential driven molecular dynamics.

molecular-dynamics molecular-optimization torch-geometric neural-network-potentials

Updated Nov 27, 2025
Python

roitberg-group / torchani-amber

Star

Interface enabling use of ANI-style, and other NN-IPs in the Amber molecular dynamics software suite. Works with both Amber engines, sander and pmemd.

machine-learning molecular-dynamics pytorch neural-networks amber ambertools atomistic-simulations force-fields energy-prediction neural-network-potentials