Xenadon / EquiTorch
EquiTorch: A Modularized Package for Flexibly Constructing Equivariant GNNs Building upon Pytorch-Geometric
☆11Updated 6 months ago
Alternatives and similar repositories for EquiTorch:
Users that are interested in EquiTorch are comparing it to the libraries listed below
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆45Updated last year
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆34Updated 7 months ago
- ☆16Updated 10 months ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆41Updated last month
- ☆17Updated 5 months ago
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆45Updated last year
- List of Geometric GNNs for 3D atomic systems☆105Updated last year
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆52Updated 9 months ago
- EDM: E(3) Equivariant Diffusion Model for Molecule Generation in 3D☆24Updated 2 years ago
- ☆53Updated 2 years ago
- This repo contains the codes for our paper: Molecule Generation by Principal Subgraph Mining and Assembling.☆40Updated last year
- Triplet Graph Transformer☆42Updated 10 months ago
- ☆24Updated 2 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆47Updated 2 years ago
- Source code of "Improving Equivariant Graph Neural Networks on Large Geometric Graphs via Virtual Nodes Learning"☆24Updated 4 months ago
- The official implementation of LinkerNet: Fragment Poses and Linker Co-Design with 3D Equivariant Diffusion (NeurIPS 2023 Spotlight)☆12Updated last year
- ☆17Updated 8 months ago
- ☆55Updated last year
- Message Passing Neural Networks for Molecule Property Prediction☆39Updated 2 years ago
- Geometry Deep Learning for Drug Discovery and Life Science☆67Updated last year
- ☆25Updated last year
- Official implementation of pre-training via denoising for TorchMD-NET☆91Updated 2 years ago
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆60Updated 2 years ago
- Source code accompanying the 'Transfer learning with graph neural networks for improved molecular property prediction in the multi-fideli…☆27Updated 9 months ago
- G-SchNet extension for SchNetPack☆58Updated 5 months ago
- ☆12Updated last year
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆118Updated 11 months ago
- ☆22Updated last year
- Multi-modal conditioning diffusion model for MOFs generation☆27Updated 3 months ago
- This repo contains the codes for our paper "Generalist Equivariant Transformer Towards 3D Molecular Interaction Learning" (ICML 2024).☆30Updated 7 months ago