MIRALab-USTC / DD-RetroDCVAE
A novel template-free retrosynthesizer that can generate diverse sets of reactants for a desired product via discrete conditional variational autoencoders.
☆14Updated 2 years ago
Alternatives and similar repositories for DD-RetroDCVAE
Users that are interested in DD-RetroDCVAE are comparing it to the libraries listed below
Sorting:
- The code of paper LMC: Fast Training of GNNs via Subgraph Sampling with Provable Convergence. Zhihao Shi, Xize Liang, Jie Wang. ICLR 2023…☆46Updated 2 years 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
- The code of paper "Learning Rule-Induced Subgraph Representations for Inductive Relation Prediction" in NeurIPS 2023.☆14Updated last year
- Learning to Group Auxiliary Datasets for Molecule, NeurIPS2023☆19Updated last year
- The official implementation of "A Theory of Link Prediction via Relational Weisfeiler-Leman on Knowledge Graphs" (NeurIPS 2023)☆11Updated last year
- Official implementation of NeurIPS'21 paper"Motif-based Graph Self-Supervised Learning for Molecular Property Prediction"☆121Updated last year
- [NeurIPS 2024] Implementation of "Enhancing Graph Transformers with Hierarchical Distance Structural Encoding"☆14Updated 6 months ago
- ☆18Updated 2 years ago
- The code for GIMLET: A Unified Graph-Text Model for Instruction-Based Molecule Zero-Shot Learning☆61Updated last year
- Source code for From Stars to Subgraphs (ICLR 2022)☆70Updated last year
- Official implementation for the paper "Learning Substructure Invariance for Out-of-Distribution Molecular Representations" (NeurIPS 2022)…☆61Updated 2 years ago
- The code of paper Compressing Deep Graph Neural Networks via Adversarial Knowledge Distillation. Huarui He, Jie Wang, Zhanqiu Zhang, Fen…☆41Updated 2 years ago
- Implementation for the paper MoCL: Contrastive Learning on Molecular Graph with multi-level Domain Knowledge☆41Updated last year
- Code implementation for paper "Can Large Language Models Empower Molecular Property Prediction?"☆38Updated last year
- Edge-Augmented Graph Transformer☆76Updated last year
- [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"☆117Updated last year
- [BIB 2023] Official implementation of "R2-DDI: Relation-aware Feature Refinement for Drug-drug Interaction Prediction".☆13Updated last year
- PyTorch code for KDD 2023 paper "Pre-training Antibody Language Models for Antigen-Specific Computational Antibody Design"☆51Updated last year
- [KDD'22] Source codes of "Graph Rationalization with Environment-based Augmentations"☆42Updated last month
- VCR-Graphormer: A Mini-batch Graph Transformer via Virtual Connections, ICLR 2024☆14Updated last year
- Code and Data for the paper: Molecular Contrastive Learning with Chemical Element Knowledge Graph [AAAI 2022]☆89Updated last year
- This is an official implementation for "GRIT: Graph Inductive Biases in Transformers without Message Passing".☆121Updated 5 months ago
- Papers about developing DL methods on disassortative graphs☆48Updated 2 years ago
- Official code for SPE☆15Updated 8 months ago
- Long-range Meta-path Search through Progressive Sampling on Large-scale Heterogeneous Information Networks☆15Updated 5 months ago
- [NeurIPS 2023] "Rethinking Tokenizer and Decoder in Masked Graph Modeling for Molecules"☆36Updated last year
- ☆13Updated 2 years ago
- Code for the papers: "Graph Representation Learning for Multi-Task Settings: a Meta-Learning Approach", "A Meta-Learning Approach for Gra…☆18Updated 3 years ago
- ☆22Updated 2 years ago
- Source code for TKDE'22 "KG-MTL: Knowledge Graph Enhanced Multi-Task Learning for Molecular Interaction"☆28Updated 2 years ago