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231

mit

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[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

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221

mit

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[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

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unknown

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MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials

gnns machine-learning materials-tensor elasticity-tensor mechanical-properties equivariant-graph-neural-network

Created 2023-07-03

70 commits to main branch, last one 2 months ago

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mit

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[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 11 days ago

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mit

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Implementation of the Confidence Bootstrapping procedure for protein-ligand docking.

iclr2024 diffusion-models machine-learning protein-ligand-docking equivariant-graph-neural-network

Created 2024-02-22

30 commits to main branch, last one 10 months ago