equivariant-graph-neural-network

There are 1 repository under equivariant-graph-neural-network topic.

atomicarchitects / equiformer_v2
[ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
catalyst-design computational-chemistry computational-physics deep-learning drug-discovery equivariant-graph-neural-network equivariant-neural-networks force-fields interatomic-potentials machine-learning molecular-dynamics pytorch ai-for-science graph-neural-networks e3nn geometric-deep-learning materials-science
Language:Python 216
atomicarchitects / equiformer
[ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
catalyst-design computational-chemistry deep-learning drug-discovery equivariant-graph-neural-network force-fields interatomic-potentials machine-learning molecular-dynamics pytorch ai-for-science equivariant-neural-networks graph-neural-networks e3nn geometric-deep-learning materials-science
Language:Python 211
wengroup / matten
MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials
elasticity-tensor equivariant-graph-neural-network gnns machine-learning materials-tensor mechanical-properties
Language:Python 30
LDeng0205 / confidence-bootstrapping
Implementation of the Confidence Bootstrapping procedure for protein-ligand docking.
diffusion-models equivariant-graph-neural-network iclr2024 machine-learning protein-ligand-docking
Language:Python 25
atomicarchitects / DeNS
Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields
computational-chemistry drug-discovery force-fields geometric-deep-learning graph-neural-networks molecular-dynamics self-supervised-learning denoising-autoencoders e3nn equivariant-graph-neural-network
Language:Python 22
nguyen-group / GNNOpt
Universal Ensemble-Embedding Graph Neural Network for Direct Prediction of Optical Spectra from Crystal Structures
deep-learning graph-neural-networks optics photovoltaic quantum-materials kramers-kronig-relations equivariant-graph-neural-network
Language:Jupyter Notebook 16
HySonLab / EquiMesh
E(3)-Equivariant Mesh Neural Networks (AISTATS 2024)
equivariant-graph-neural-network equivariant-representations mesh-networks point-cloud
Language:Python 8
gu-yaowen / EquiVS
Employing Molecular Conformations for Ligand-based Virtual Screening with Equivariant Graph Neural Network and Deep Multiple Instance Learning
equivariant-graph-neural-network ligand-based-virtual-screening molecular-conformer multiple-instance-learning
Language:Python 5
frcnt / om-diff
OM-Diff: Inverse-design of organometallic catalysts with guided equivariant denoising diffusion
diffusion inverse-design organometallic equivariant-graph-neural-network molecule-generation
Language:Python 2
AndreiB137 / Equivariant_GNN_Implementation
equivariant-graph-neural-network gnn-model graphneuralnetwork implementation molecules pytorch pytorchgeometric
Language:Python 1
kthrn22 / Equivariant-Graph-Neural-Networks
Implementation of Geometrically Equivariant Graph Neural Networks (GNNs) in PyTorch.
equivariant-graph-neural-network
Language:Jupyter Notebook 1
GabMartino / E-n-_EquivariantGraphNeuralNetwork
Implementation in Pytorch of the article "E(n) Equivariant Graph Neural Network" - Satorras et al.
equivariant-graph-neural-network gnn gnn-model gnn-pytorch gnns
Language:Jupyter Notebook 0