MIRALab-USTC / DD-RetroDCVAELinks
A novel template-free retrosynthesizer that can generate diverse sets of reactants for a desired product via discrete conditional variational autoencoders.
☆15Updated 3 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:
- This is the code of paper "De Novo Molecular Generation via Connection-aware Motif Mining". Zijie Geng, Shufang Xie, Yingce Xia, Lijun Wu…☆56Updated 8 months ago
- Official implementation of NeurIPS'21 paper"Motif-based Graph Self-Supervised Learning for Molecular Property Prediction"☆124Updated 2 years ago
- Learning to Group Auxiliary Datasets for Molecule, NeurIPS2023☆19Updated last year
- ☆64Updated 4 years ago
- [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"☆125Updated 2 years ago
- Implementation for the paper MoCL: Contrastive Learning on Molecular Graph with multi-level Domain Knowledge☆41Updated 2 years ago
- ☆24Updated 2 years ago
- Unified 2D and 3D Pre-Training of Molecular Representations☆30Updated 3 years ago
- ☆76Updated 2 years ago
- MolRep: A Deep Representation Learning Library for Molecular Property Prediction☆128Updated last year
- Official PyTorch implementation of "Molecular Representation Learning via Heterogeneous Motif Graph Neural Networks"☆37Updated 2 years ago
- Code and Data for the paper: Molecular Contrastive Learning with Chemical Element Knowledge Graph [AAAI 2022]☆90Updated last year
- This is the official code for MolReasoner: Toward Effective and Interpretable Reasoning for Molecular LLMs☆42Updated 3 weeks ago
- ☆47Updated last year
- Official implementation for the paper "Learning Substructure Invariance for Out-of-Distribution Molecular Representations" (NeurIPS 2022)…☆61Updated 2 years ago
- [EMNLP 2023] ReLM: Leveraging Language Models for Enhanced Chemical Reaction Prediction.☆22Updated last year
- ☆49Updated 3 years ago
- Triplet Graph Transformer☆46Updated last week
- [ACL 2024] ReactXT: Understanding Molecular “Reaction-ship” via Reaction-Contextualized Molecule-Text Pretraining. by Zhiyuan Liu*, Yaoru…☆22Updated last year
- The code for GIMLET: A Unified Graph-Text Model for Instruction-Based Molecule Zero-Shot Learning☆62Updated last year
- MoFlow: an invertible flow model for generating molecular graphs☆144Updated 2 years ago
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆33Updated last year
- [NeurIPS 2023] "Rethinking Tokenizer and Decoder in Masked Graph Modeling for Molecules"☆39Updated last year
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆198Updated 3 years ago
- This repo contains the codes for our paper: Molecule Generation by Principal Subgraph Mining and Assembling.☆42Updated last year
- ☆132Updated 3 months ago
- codes for KPGT (Knowledge-guided Pre-training of Graph Transformer)☆116Updated 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"☆15Updated 4 months ago
- [ICLR 2024] MARCEL: Machine Learning over Molecular Conformer Ensembles☆43Updated 2 years ago