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GitHub topics: neural-network-potentials

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

Size: 5.62 MB - Last synced at: 5 days ago - Pushed at: 5 days ago - Stars: 218 - Forks: 20

Sergi-Ortiz/NNPs_TFG

Physics bachelor's thesis project based on the study and applicability of Machine Learning Potentials in the context of biophysics.

Language: Jupyter Notebook - Size: 362 MB - Last synced at: 2 months ago - Pushed at: 2 months ago - Stars: 2 - Forks: 0

Exscientia/StableNetGuardOwl

Perform stability tests for Neural Network Potentials

Language: Python - Size: 38.5 MB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 5 - Forks: 0

hitergelei/aml Fork of MarsalekGroup/aml

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

Size: 72.3 KB - Last synced at: almost 2 years ago - Pushed at: over 3 years ago - Stars: 0 - Forks: 0

Related Keywords
neural-network-potentials 4 molecular-dynamics 2 active-learning 2 query-by-committee 1 python 1 physical-computing 1 neural-networks 1 machine-learning-potential 1 computational-chemistry 1 vae 1 transformer 1 proteinconformations 1 ppi 1 openmm 1 amber 1 lstm-neural-networks 1 llm 1 gromacs 1 gnns 1 gan 1 force-fields 1 flow 1 enzymes 1