hanjq17 / EGHN
[NeurIPS 2022] The implementation for the paper "Equivariant Graph Hierarchy-Based Neural Networks".
☆30Updated last year
Alternatives and similar repositories for EGHN:
Users that are interested in EGHN 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
- NeurIPS24: Aligning Target-Aware Molecule Diffusion Models with Exact Energy Optimization☆35Updated last month
- Source code of "Improving Equivariant Graph Neural Networks on Large Geometric Graphs via Virtual Nodes Learning"☆25Updated 4 months ago
- Implementation for NeurIPS 2023 paper "Equivariant Flow Matching with Hybrid Probability Transport for 3D Molecule Generation"☆36Updated 11 months ago
- Official implementation of pre-training via denoising for TorchMD-NET☆91Updated 2 years ago
- The code for "Graph Diffusion Transformer for Multi-Conditional Molecular Generation"☆64Updated 3 months ago
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆34Updated 7 months ago
- [ICLR 2022] The implementation for the paper "Equivariant Graph Mechanics Networks with Constraints".☆60Updated 10 months ago
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆53Updated 9 months ago
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆45Updated last year
- ☆56Updated 5 months ago
- This is the official implementation for Equivariant Enengy-guided SDE for Inverse Molecule Design (ICLR 2023)☆46Updated last year
- [ICLR 2024] MARCEL: Machine Learning over Molecular Conformer Ensembles☆42Updated last year
- Learning Joint 2D & 3D Diffusion Models for Complete Molecule Generation☆46Updated last year
- ☆13Updated 2 months ago
- EDM: E(3) Equivariant Diffusion Model for Molecule Generation in 3D☆24Updated 2 years ago
- A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23☆31Updated last year
- ☆22Updated last year
- Official code repository for the paper Exploring Chemical Space with Score-based Out-of-distribution Generation (ICML 2023)☆37Updated 11 months ago
- ☆16Updated 10 months ago
- [CIKM2024] The official implementation of "MMPolymer: A Multimodal Multitask Pretraining Framework for Polymer Property Prediction"☆19Updated last week
- Source code for Equivariant Flow Matching for Molecular Conformer Generation☆30Updated 2 weeks ago
- This is the code of paper "De Novo Molecular Generation via Connection-aware Motif Mining". Zijie Geng, Shufang Xie, Yingce Xia, Lijun Wu…☆54Updated 4 months ago
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆118Updated 11 months ago
- [ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models☆41Updated 8 months ago
- Data and code for graph neural network accelerated molecular dynamics☆40Updated 3 years ago
- This repo contains the codes for our paper: Molecule Generation by Principal Subgraph Mining and Assembling.☆40Updated last year
- Official implementation of HEGNN, a novel high-degree equivariant graph neural network proposed in the NeurIPS 2024 paper 'Are High-Degre…☆18Updated 6 months ago
- ☆14Updated last year
- Triplet Graph Transformer☆42Updated 10 months ago