neural-network-potentials

Here are 3 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 Nov 17, 2024

Exscientia / StableNetGuardOwl

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Perform stability tests for Neural Network Potentials

molecular-dynamics neural-network-potentials

Updated Jun 17, 2024
Python

hitergelei / aml

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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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