atomicarchitects/equiformer_v2

[ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations

Language: Python - Size: 7.64 MB - Last synced at: 3 months ago - Pushed at: 4 months ago - Stars: 254 - Forks: 35

atomicarchitects/equiformer

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

Language: Python - Size: 3.95 MB - Last synced at: about 2 months ago - Pushed at: 4 months ago - Stars: 233 - Forks: 44

wengroup/matten

MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials

Language: Python - Size: 31.5 MB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 36 - Forks: 5

atomicarchitects/DeNS

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

Language: Python - Size: 11.4 MB - Last synced at: 4 months ago - Pushed at: 4 months ago - Stars: 31 - Forks: 2

nguyen-group/GNNOpt

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

Language: Jupyter Notebook - Size: 313 MB - Last synced at: 6 months ago - Pushed at: 6 months ago - Stars: 20 - Forks: 3

LDeng0205/confidence-bootstrapping

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

Language: Python - Size: 235 MB - Last synced at: about 1 year ago - Pushed at: over 1 year ago - Stars: 16 - Forks: 1

Parity-LRX/Parity

Deep Learning Potential model with Symmetry Invariant and Equivariant Descriptor

Language: Python - Size: 646 KB - Last synced at: 5 months ago - Pushed at: 5 months ago - Stars: 15 - Forks: 1

HySonLab/EquiMesh

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

Language: Python - Size: 29.3 MB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 7 - Forks: 1

HySonLab/EquiHGNN

Rotationally Equivariant Hypergraph Neural Networks (EquiHGNN)

Language: Python - Size: 18 MB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 6 - Forks: 0

gu-yaowen/EquiVS

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

Language: Python - Size: 854 KB - Last synced at: about 1 year ago - Pushed at: over 1 year ago - Stars: 4 - Forks: 1

Curtis-Wu/Equivariant-Graph-Transformer

A deep neural network with hybrid architecture (EGNN + Transformer) for molecular properties prediction.

Language: Jupyter Notebook - Size: 41.6 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 3 - Forks: 0

AndreiB137/Equivariant_GNN_Implementation

Language: Python - Size: 1.91 MB - Last synced at: 8 months ago - Pushed at: 8 months ago - Stars: 1 - Forks: 0

kthrn22/Equivariant-Graph-Neural-Networks

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

Language: Jupyter Notebook - Size: 45.9 KB - Last synced at: 8 months ago - Pushed at: over 2 years ago - Stars: 1 - Forks: 0

frcnt/om-diff

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

Language: Python - Size: 72.3 KB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 0 - Forks: 0