Training neural network potentials
-
Updated
Dec 19, 2025 - Python
#
equivariant-representations
Here are 19 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
-
Updated
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
-
Updated
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
-
Updated
Apr 1, 2024 - Python
Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)
-
Updated
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
-
Updated
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
-
Updated
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
-
Updated
Jul 30, 2024 - 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
-
Updated
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
-
Updated
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
-
Updated
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
-
Updated
Sep 12, 2025 - Python
E(3)-Equivariant Mesh Neural Networks (AISTATS 2024)
-
Updated
Apr 24, 2024 - Python
An implementation of the Atiyah-Bott formula for the moduli space of genus 0 stable maps.
-
Updated
Jun 16, 2025 - Julia
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
-
Updated
Oct 24, 2024 - Python
Implementation of paper: Equivariant Learning for Out-of-Distribution Cold-start Recommendation. (backbone model CLCRec) (MM'23)
-
Updated
May 4, 2023 - Python
Interactive exploration of equivariant neural networks on homogeneous spaces, with a focus on the sphere S² as SO(3)/SO(2). From Lecture 8 of the Lie groups course with Quantum Formalism
deep-learning sphere scientific-computing lie-groups computational-photography 3d cortical-surfaces 360-photo weather-forecasting equivariance cosmological-inference omnidirectional-images equivariant-representations homogeneous-spaces
-
Updated
Dec 24, 2025 - Jupyter Notebook
Script to generate STL of spherical harmonics
-
Updated
Jan 31, 2025 - Python
Torch implementation of Marc Finzi's Equivariant MLP
symmetry lie-groups geometric-deep-learning lie-algebra equivariant-representations equivariant-networks
-
Updated
Dec 7, 2023 - Python
Improve this page
Add a description, image, and links to the equivariant-representations topic page so that developers can more easily learn about it.
Add this topic to your repo
To associate your repository with the equivariant-representations topic, visit your repo's landing page and select "manage topics."