equivariant-graph-neural-network

atomicarchitects/equiformer

[ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs

wengroup/matten

MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials

atomicarchitects/DeNS

[TMLR 2024] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields

LDeng0205/confidence-bootstrapping

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

nguyen-group/GNNOpt

Universal Ensemble-Embedding Graph Neural Network for Direct Prediction of Optical Spectra from Crystal Structures

Parity-LRX/Parity

Deep Learning Potential model with Symmetry Invariant and Equivariant Descriptor

HySonLab/EquiMesh

E(3)-Equivariant Mesh Neural Networks (AISTATS 2024)

HySonLab/TESGraph

TESGNN: 3D Temporal Equivariant Scene Graph Neural Networks

gu-yaowen/EquiVS

Employing Molecular Conformations for Ligand-based Virtual Screening with Equivariant Graph Neural Network and Deep Multiple Instance Learning

frcnt/om-diff

OM-Diff: Inverse-design of organometallic catalysts with guided equivariant denoising diffusion

AndreiB137/Equivariant_GNN_Implementation

kthrn22/Equivariant-Graph-Neural-Networks

Implementation of Geometrically Equivariant Graph Neural Networks (GNNs) in PyTorch.

GabMartino/E-n-_EquivariantGraphNeuralNetwork

Implementation in Pytorch of the article "E(n) Equivariant Graph Neural Network" - Satorras et al.