Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
machine-learning binding computational-biology docking non-euclidean-geometry equivariance diffusion-models score-based-models
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May 2, 2025 - Python
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equivariance
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A curated collection of resources and research related to the geometry of representations in the brain, deep networks, and beyond
deep-learning topology neuroscience neural-networks awesome-list differential-geometry papers symmetry group-theory neural-computation equivariance
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Feb 24, 2026
E(2)-Equivariant CNNs Library for Pytorch
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Oct 17, 2023 - Python
EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein
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Feb 19, 2025 - Python
Geometric GNN Dojo provides unified implementations and experiments to explore the design space of Geometric Graph Neural Networks (ICML 2023)
pytorch graph-isomorphism geometric-deep-learning graph-neural-networks pytorch-geometric equivariance geometric-graphs equivariant-networks e3nn
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Oct 9, 2025 - Jupyter Notebook
Equivariant Steerable CNNs Library for Pytorch https://quva-lab.github.io/escnn/
deep-learning geometry pytorch invariant geometric-deep-learning isometries equivariance rotations symmetries
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Oct 31, 2024 - Python
A Euclidean diffusion model for structure-based drug design.
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Jun 25, 2025 - Python
DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design
machine-learning drug-design equivariance diffusion-models fragment-based-drug-discovery molecular-linker
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Apr 17, 2024 - Python
[NeurIPS'22] Tokenized Graph Transformer (TokenGT), in PyTorch
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Apr 11, 2023 - Python
A library for programmatically generating equivariant layers through constraint solving
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May 8, 2023 - Jupyter Notebook
Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)
machine-learning chemistry geometry molecules equivariance torsion-angles conformer-generator neurips-2022
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Feb 10, 2024 - Python
EquiDock: geometric deep learning for fast rigid 3D protein-protein docking
geometry proteins drug-discovery deeplearning docking protein-protein-interaction equivariance graphneuralnetwork drugdiscovery equivariant-network equivariant-representations
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Sep 22, 2023 - Roff
[ECCV 2022] Official PyTorch Code of DEVIANT: Depth Equivariant Network for Monocular 3D Object Detection
object-detection autonomous-driving projective-geometry eccv autonomous-vehicle 3d-computer-vision geometric-deep-learning 3d-object-detection equivariance monocular-3d-detection nuscenes one-stage-detector kitti-3d waymo monocular-3d-localization eccv2022 eccv-2022 depth-equivariance projective-manifold
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Oct 31, 2024 - C++
Multi-domain Distribution Learning for De Novo Drug Design
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Jan 26, 2026 - Python
A short and easy PyTorch implementation of E(n) Equivariant Graph Neural Networks
deep-neural-networks deep-learning pytorch neural-networks homo molecules graph-neural-networks gnn equivariance qm9 egnn
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Jan 14, 2022 - Python
Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023
material chemistry geometry biology proteins physics drugs group symmetry molecules 3d crystals invariance equivariance 3d-structures ai4science
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Jun 5, 2024 - Python
OpenEquivariance: a fast, open-source GPU JIT kernel generator for the Clebsch-Gordon Tensor Product.
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Feb 26, 2026 - Python
[ICCV 2025 Highlight] ETCH: Generalizing Body Fitting to Clothed Humans via Equivariant Tightness
human-pose-estimation smpl equivariance 3d-human-shape-and-pose-estimation smplx equivariant-networks 3d-garment human-registration
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Sep 26, 2025 - Python
A Local Frame-based Atomistic Potential
machine-learning graph potential-energy-surfaces graph-neural-network equivariance machine-learning-force-field universal-potential
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Feb 26, 2026 - Python
Equivariant Transformer (ET) layers are image-to-image mappings that incorporate prior knowledge on invariances with respect to continuous transformations groups (ICML 2019). Paper: https://arxiv.org/abs/1901.11399
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Jun 11, 2019 - Jupyter Notebook
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