IDEA-XL / SubgDiffLinks
The official implementation of NeurIPS2024 paper "SubgDiff: A Subgraph Diffusion Model to Improve Molecular Representation Learning."
☆10Updated 8 months ago
Alternatives and similar repositories for SubgDiff
Users that are interested in SubgDiff are comparing it to the libraries listed below
Sorting:
- The code for "Graph Diffusion Transformer for Multi-Conditional Molecular Generation"☆102Updated 7 months ago
- This is the official implementation for Equivariant Enengy-guided SDE for Inverse Molecule Design (ICLR 2023)☆48Updated 2 years ago
- Conditional Diffusion Based on Discrete Graph Structures for Molecular Graph Generation☆35Updated 2 years ago
- A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23☆33Updated last year
- Official Code Repository for the paper "Mol-LLaMA: Towards General Understanding of Molecules in Large Molecular Language Model"☆29Updated 3 months ago
- NeurIPS24: Aligning Target-Aware Molecule Diffusion Models with Exact Energy Optimization☆41Updated 9 months ago
- [CIKM2024] The official implementation of "MMPolymer: A Multimodal Multitask Pretraining Framework for Polymer Property Prediction"☆38Updated 5 months ago
- The PyTorch implementation of MoMu, described in "Natural Language-informed Modeling of Molecule Graphs".☆29Updated 2 years ago
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆47Updated 2 years ago
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆33Updated last year
- Implementation for NeurIPS 2023 paper "Equivariant Flow Matching with Hybrid Probability Transport for 3D Molecule Generation"☆41Updated last year
- ☆17Updated last year
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆50Updated 2 years ago
- Official code repository for the paper Exploring Chemical Space with Score-based Out-of-distribution Generation (ICML 2023)☆40Updated last year
- EDM: E(3) Equivariant Diffusion Model for Molecule Generation in 3D☆27Updated 2 years ago
- Source code of "Improving Equivariant Graph Neural Networks on Large Geometric Graphs via Virtual Nodes Learning"☆29Updated 7 months ago
- Code for AAAI24 paper Text-Guided Molecule Generation with Diffusion Language Model☆21Updated 7 months ago
- ☆10Updated last year
- Implementation of GTMGC: Using Graph Transformer to Predict Molecule’s Ground-State Conformation (ICLR2024 Spotlight).☆20Updated last year
- Learning Joint 2D & 3D Diffusion Models for Complete Molecule Generation☆52Updated 2 years ago
- [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"☆129Updated 2 years ago
- MDM☆56Updated last year
- Triplet Graph Transformer☆50Updated 4 months ago
- [arXiv 2025] Materials Generation in the Era of Artificial Intelligence: A Comprehensive Survey☆37Updated 2 months ago
- ☆138Updated 7 months ago
- [ICLR 2024] MARCEL: Machine Learning over Molecular Conformer Ensembles☆44Updated 2 years ago
- [NeurIPS 2024] Implementation of "Enhancing Graph Transformers with Hierarchical Distance Structural Encoding"☆16Updated 8 months ago
- [NeurIPS 2022] The implementation for the paper "Equivariant Graph Hierarchy-Based Neural Networks".☆32Updated 2 years ago
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆81Updated last year
- ☆25Updated 9 months ago