GLAD-RUC / HEGNNLinks
Official implementation of HEGNN, a novel high-degree equivariant graph neural network proposed in the NeurIPS 2024 paper 'Are High-Degree Representations Really Unnecessary in Equivariant Graph Neural Networks?'
☆23Updated 9 months ago
Alternatives and similar repositories for HEGNN
Users that are interested in HEGNN are comparing it to the libraries listed below
Sorting:
- ☆17Updated last year
- Source code of "Improving Equivariant Graph Neural Networks on Large Geometric Graphs via Virtual Nodes Learning"☆26Updated 2 months ago
- ☆59Updated 8 months ago
- [ICLR 2024] MARCEL: Machine Learning over Molecular Conformer Ensembles☆43Updated 2 years ago
- ☆131Updated 2 months ago
- ☆20Updated last month
- Official implementation of the NeurIPS 23 spotlight paper of ♾️InfGCN♾️.☆15Updated last year
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆60Updated 10 months ago
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆124Updated last year
- (NeurIPS 2023) QuinNet: Efficiently Incorporating Quintuple Interactions into Geometric Deep Learning Force Fields☆10Updated last year
- [CIKM2024] The official implementation of "MMPolymer: A Multimodal Multitask Pretraining Framework for Polymer Property Prediction"☆38Updated 2 weeks ago
- Implementation for MOFFlow: Flow Matching for Structure Prediction of Metal-Organic Frameworks☆10Updated this week
- This is the official implementation for Equivariant Enengy-guided SDE for Inverse Molecule Design (ICLR 2023)☆47Updated last year
- Official implementation of pre-training via denoising for TorchMD-NET☆96Updated 2 years ago
- A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23☆33Updated last year
- Triplet Graph Transformer☆47Updated last year
- A curated list of papers related to molecular diffusion models.☆56Updated 2 months ago
- NeurIPS24: Aligning Target-Aware Molecule Diffusion Models with Exact Energy Optimization☆37Updated 5 months ago
- List of Geometric GNNs for 3D atomic systems☆115Updated last year
- [NeurIPS 2022] The implementation for the paper "Equivariant Graph Hierarchy-Based Neural Networks".☆30Updated last year
- Official code for Periodic Graph Transformers for Crystal Material Property Prediction (NeurIPS 2022)☆102Updated last year
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆33Updated 11 months ago
- The code for "Graph Diffusion Transformer for Multi-Conditional Molecular Generation"☆82Updated 2 months ago
- Code for generation and benchmarks of the Multimodal Spectroscopic Dataset☆45Updated 2 months ago
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆47Updated 2 years ago
- This is the official code for MolReasoner: Toward Effective and Interpretable Reasoning for Molecular LLMs☆42Updated this week
- This repository contains a collection of resources and papers on GNN Models on Crystal Solid State Materials☆99Updated 3 months ago
- [COLING 2025]A curated paper list about LLMs for chemistry☆91Updated last week
- ☆46Updated 8 months ago
- ☆23Updated 4 months ago