Search Results - RepositoryStats

139

636

mit

22

NequIP is a code for building E(3)-equivariant interatomic potentials

pytorch force-fields deep-learning drug-discovery machine-learning materials-science molecular-dynamics atomistic-simulations interatomic-potentials computational-chemistry

Created 2021-03-15

1,876 commits to main branch, last one 7 days ago

allegro mir-group

45

347

mit

21

Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials

pytorch force-fields deep-learning drug-discovery machine-learning materials-science molecular-dynamics atomistic-simulations interatomic-potentials computational-chemistry

Created 2022-02-06

39 commits to main branch, last one 7 days ago

openff-toolkit openforcefield

92

318

mit

37

The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

amber openmm forcefield force-fields molecular-dynamics molecular-mechanics smirnoff-force-field nsf-grant-che-1738979 forcefield-parameterization open-force-field-consortium chemical-environment-perception

Created 2017-04-01

4,938 commits to main branch, last one 6 days ago

moltemplate jewettaij

99

257

mit

14

A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies

opls amber lammps lammps-data lammps-tool force-fields open-science molecule-editor molecule-builder molecular-dynamics lammps-script-creator coarse-grained-molecular-dynamics

Created 2016-12-01

952 commits to master branch, last one 26 days ago

chgnet CederGroupHub

66

253

other

6

Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov

force-fields charge-transport machine-learning charge-distribution atomistic-simulations graph-neural-networks computational-materials-science

Created 2023-02-24

431 commits to main branch, last one 4 days ago

equiformer_v2 atomicarchitects

26

215

mit

5

[ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations

e3nn pytorch force-fields deep-learning ai-for-science drug-discovery catalyst-design machine-learning materials-science molecular-dynamics computational-physics graph-neural-networks interatomic-potentials computational-chemistry geometric-deep-learning equivariant-neural-networks equivariant-graph-neural-network

Created 2023-06-21

16 commits to main branch, last one 4 months ago

equiformer atomicarchitects

38

211

mit

5

[ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs

e3nn pytorch force-fields deep-learning ai-for-science drug-discovery catalyst-design machine-learning materials-science molecular-dynamics graph-neural-networks interatomic-potentials computational-chemistry geometric-deep-learning equivariant-neural-networks equivariant-graph-neural-network

Created 2023-02-28

6 commits to master branch, last one 4 months ago

tinker TinkerTools

61

130

other

27

Tinker: Software Tools for Molecular Design

force-fields molecular-dynamics molecular-modeling molecular-mechanics biomolecular-simulation

Created 2013-06-23

1,051 commits to release branch, last one 8 days ago

awesome-AI4MolConformation-MD AspirinCode

12

120

gpl-3.0

4

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

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

Created 2024-04-10

189 commits to main branch, last one 3 days ago