chaitjo / geometric-gnn-dojo Star 446 Code Issues Pull requests Geometric GNN Dojo provides unified implementations and experiments to explore the design space of Geometric Graph Neural Networks. pytorch graph-isomorphism geometric-deep-learning graph-neural-networks pytorch-geometric equivariance geometric-graphs equivariant-networks e3nn Updated May 22, 2024 Jupyter Notebook
atomicarchitects / equiformer Star 183 Code Issues Pull requests [ICLR'23 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs machine-learning deep-learning molecular-dynamics pytorch computational-chemistry drug-discovery materials-science force-fields geometric-deep-learning graph-neural-networks interatomic-potentials ai-for-science e3nn equivariant-neural-networks equivariant-graph-neural-network catalyst-design Updated Jul 27, 2024 Python
atomicarchitects / equiformer_v2 Star 177 Code Issues Pull requests [ICLR'24] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations machine-learning deep-learning molecular-dynamics pytorch computational-chemistry computational-physics drug-discovery materials-science force-fields geometric-deep-learning graph-neural-networks interatomic-potentials ai-for-science e3nn equivariant-neural-networks equivariant-graph-neural-network catalyst-design Updated Jul 31, 2024 Python
atomicarchitects / DeNS Star 7 Code Issues Pull requests [ArXiv'24] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields molecular-dynamics computational-chemistry drug-discovery denoising-autoencoders force-fields geometric-deep-learning graph-neural-networks self-supervised-learning e3nn equivariant-graph-neural-network Updated Jul 22, 2024 Python