GRAPH-0 / CDGSLinks
Conditional Diffusion Based on Discrete Graph Structures for Molecular Graph Generation
☆35Updated 2 years ago
Alternatives and similar repositories for CDGS
Users that are interested in CDGS are comparing it to the libraries listed below
Sorting:
- Official implementation for the paper "Learning Substructure Invariance for Out-of-Distribution Molecular Representations" (NeurIPS 2022)…☆61Updated 2 years ago
- A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23☆33Updated last year
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆47Updated 2 years ago
- [NeurIPS 2024] Implementation of "Enhancing Graph Transformers with Hierarchical Distance Structural Encoding"☆16Updated 8 months ago
- The code for "Graph Diffusion Transformer for Multi-Conditional Molecular Generation"☆101Updated 7 months ago
- Official implementation of NeurIPS'21 paper"Motif-based Graph Self-Supervised Learning for Molecular Property Prediction"☆127Updated 2 years ago
- [ICLR 2024] MARCEL: Machine Learning over Molecular Conformer Ensembles☆44Updated 2 years ago
- Official code repository for the paper Exploring Chemical Space with Score-based Out-of-distribution Generation (ICML 2023)☆40Updated last year
- [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"☆128Updated 2 years ago
- Learning to Group Auxiliary Datasets for Molecule, NeurIPS2023☆18Updated 2 years ago
- Official implementation for Learning Invariant Molecular Representation in Latent Discrete Space (NeurIPS 2023)☆22Updated 2 years ago
- ☆24Updated 3 years ago
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆50Updated 2 years ago
- Learning Joint 2D & 3D Diffusion Models for Complete Molecule Generation☆52Updated 2 years ago
- Triplet Graph Transformer☆50Updated 4 months ago
- Codes for "Property-Aware Relation Networks for Few-shot Molecular Property Prediction (NeurIPS 2021)".☆52Updated 3 years ago
- [NeurIPS 2023] "Rethinking Tokenizer and Decoder in Masked Graph Modeling for Molecules"☆40Updated last year
- Edge-Augmented Graph Transformer☆80Updated last year
- The official codes and implementations of HimGNN model in paper:"HimGNN:a novel hierarchical molecular representations learning framewor…☆22Updated 2 years ago
- Official implementation of pre-training via denoising for TorchMD-NET☆99Updated 2 years ago
- Source code of "Improving Equivariant Graph Neural Networks on Large Geometric Graphs via Virtual Nodes Learning"☆29Updated 6 months ago
- Implementation for the paper MoCL: Contrastive Learning on Molecular Graph with multi-level Domain Knowledge☆41Updated 2 years ago
- Code for AAAI 2024 paper "PSC-CPI: Multi-Scale Protein Sequence-Structure Contrasting for Efficient and Generalizable Compound-Protein In…☆28Updated 11 months ago
- The official source code for "Conditional Graph Information Bottleneck for Molecular Relational Learning".☆45Updated 2 years ago
- Official Code Repository for the paper "Mol-LLaMA: Towards General Understanding of Molecules in Large Molecular Language Model"☆29Updated 3 months ago
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆33Updated last year
- ☆27Updated 2 years ago
- [ICML 2024] Interaction-based Retrieval-augmented Diffusion Models for Protein-specific 3D Molecule Generation☆34Updated last year
- Subgraph-conditioned Graph Information Bottleneck (S-CGIB) is a novel architecture for pre-training Graph Neural Networks in molecular pr…☆14Updated last month
- Official Code Repository for the paper "Score-based Generative Modeling of Graphs via the System of Stochastic Differential Equations" (I…☆184Updated 2 years ago