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neural-network-potentials

Here are 9 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 Apr 4, 2026

atomind-ai / mlip-arena

🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/forum?id=SAT0KPA5UO

benchmark machine-learning materials quantum-chemistry benchmark-framework molecules interatomic-potentials neural-network-potentials machine-learning-potentials

Updated Mar 27, 2026
Jupyter Notebook

erwallace / neural-optimiser

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

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

Updated Mar 4, 2026
Fortran

StableNetGuardOwl

Exscientia / StableNetGuardOwl

Perform stability tests for Neural Network Potentials

molecular-dynamics neural-network-potentials

Updated Jun 17, 2024
Python

GabrielaVidales / ELAYA_SMILES

AI pipeline for SMILES → 3D molecular structure generation and optimization · RDKit · ANI · genetic algorithms · in-browser 3D visualization

flask genetic-algorithm computational-chemistry scientific-computing molecular-modeling neural-network-potentials smiles-language

Updated Mar 24, 2026
JavaScript

Sergi-Ortiz / NNPs_TFG

Physics bachelor's thesis project focused on testing the physical adequacy and physical foundations of MLIPs in the context of molecular simulations.

python computational-chemistry neural-networks physical-computing machine-learning-potential neural-network-potentials

Updated Jul 21, 2025
Jupyter Notebook

ifilot / perceptronium

Descriptor value generator for Behler-Parrinello type of neural networks

neural-network-potentials behler-parrinello-neural-network

Updated Mar 11, 2026
C++

hitergelei / aml

Active learning; Query by committee; Ensemble averaging; Committee machines; Neural Network Potentials

active-learning query-by-committee neural-network-potentials

Updated Feb 18, 2022
Python

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