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44

481

mit

10

Geometric GNN Dojo provides unified implementations and experiments to explore the design space of Geometric Graph Neural Networks.

e3nn pytorch equivariance geometric-graphs graph-isomorphism pytorch-geometric equivariant-networks graph-neural-networks geometric-deep-learning

Created 2023-01-21

26 commits to main branch, last one about a year ago

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231

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 5 months ago

41

221

mit

6

[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 5 months ago

2

26

mit

5

[TMLR 2024] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields

e3nn force-fields drug-discovery molecular-dynamics graph-neural-networks denoising-autoencoders computational-chemistry geometric-deep-learning self-supervised-learning equivariant-graph-neural-network

Created 2024-07-22

5 commits to main branch, last one 12 days ago