Training neural network potentials
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Mar 31, 2026 - Python
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equivariant-representations
Here are 20 public repositories matching this topic...
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
We would like to maintain a list of resources which aim to solve molecular docking and other closely related tasks.
machine-learning awesome bioinformatics deep-learning binding protein-ligand-docking molecular-dynamics generative-model drug-discovery awesome-list drug-design optimal-transport protein-protein-interaction drug-protein-interactions geometric-deep-learning molecular-docking paper-list equivariant-representations ai-aided-drug-discovery drugai
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Feb 23, 2023
[NAACL 2022] Robust (Controlled) Table-to-Text Generation with Structure-Aware Equivariance Learning.
transformer attention-mechanism equivariance table-to-text equivariant-network equivariant-representations
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Apr 1, 2024 - Python
Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)
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Dec 9, 2025 - Jupyter Notebook
"Exploring Complementary Strengths of Invariant and Equivariant Representations for Few-Shot Learning" by Mamshad Nayeem Rizve, Salman Khan, Fahad Shahbaz Khan, Mubarak Shah (CVPR 2021)
deep-learning pytorch metric-learning transfer-learning representation-learning invariant-features meta-learning few-shot-learning equivariant-representations
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Mar 14, 2023 - Python
Official PyTorch implementation of Möbius Convolutions for Spherical CNNs [SIGGRAPH 2022].
cnn pytorch convolutional-neural-networks surfaces siggraph spherical-geometry 360-photo spherical-panoramas spherical-cnn equivariance omnidirectional-images mobius-transformation equivariant-network equivariant-representations omnidirectional-vision siggraph2022
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May 31, 2024 - Python
Multimodal Pretraining for Unsupervised Protein Representation Learning
proteins protein-structure point-cloud protein-sequences variational-autoencoder multimodal-deep-learning graph-neural-networks pretrained-language-model equivariant-representations large-language-models
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Jul 30, 2024 - Python
A Multi-Operator Equivariant Framework for High-Performance Machine Learning Force Fields, supporting External Fields embedding and Physical Tensors prediction.
machine-learning active-learning cartesian-product chemistry-molecule longrange equivariant-representations ai4science
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Jun 14, 2026 - Python
Integrating Neural Ordinary Differential Equations, the Method of Lines, and Graph Neural Networks
deep-learning julia partial-differential-equations graph-neural-networks gnn equivariant-representations
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Oct 29, 2023 - Julia
Implementation of "Denoise Pretraining on Non-equilibrium Molecular Conformations for Accurate and Transferable Neural Potentials" in PyTorch.
pytorch molecular-simulation graph-neural-networks self-supervised-learning chemical-physics pytorch-geometric dgl equivariant-representations
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Jul 26, 2023 - Python
TESGNN: 3D Temporal Equivariant Scene Graph Neural Networks (published at TMLR)
point-cloud scene-graph multi-view-learning scene-understanding graph-neural-networks equivariant-representations temporal-graph-learning equivariant-graph-neural-network
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Nov 2, 2025 - Jupyter Notebook
Rotationally Equivariant Hypergraph Neural Networks (EquiHGNN)
density-functional-theory quantum-chemistry higher-order molecular-modeling graph-neural-networks hypergraph-neural-networks equivariant-representations molecular-property-prediction molecular-representation-learning equivariant-graph-neural-network qm9-dataset
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Apr 8, 2026 - Python
E(3)-Equivariant Mesh Neural Networks (AISTATS 2024)
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Apr 24, 2024 - Python
Official code for Learning Temporally Equivariance for Degenerative Disease Progression in OCT by Predicting Future Representations (MICCAI'24)
representation-learning oct disease-progression contrastive-learning equivariant-representations miccai2024
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Oct 24, 2024 - Python
An implementation of the Atiyah-Bott formula for the moduli space of genus 0 stable maps.
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Jun 16, 2025 - Julia
Official implementation of "A Deep Learning Model of Mental Rotation Informed by Interactive VR Experiments"
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May 31, 2026 - Python
Implementation of paper: Equivariant Learning for Out-of-Distribution Cold-start Recommendation. (backbone model CLCRec) (MM'23)
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May 4, 2023 - Python
Script to generate STL of spherical harmonics
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Jan 31, 2025 - Python
Torch implementation of Marc Finzi's Equivariant MLP
symmetry lie-groups geometric-deep-learning lie-algebra equivariant-representations equivariant-networks
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Dec 7, 2023 - Python
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