binghong-ml / retro_starLinks
Retro*: Learning Retrosynthetic Planning with Neural Guided A* Search
☆153Updated 3 years ago
Alternatives and similar repositories for retro_star
Users that are interested in retro_star are comparing it to the libraries listed below
Sorting:
- Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network☆129Updated 2 years ago
- Baselines models for GuacaMol benchmarks☆141Updated last year
- ☆219Updated last year
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆158Updated 2 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆167Updated last year
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆108Updated 2 years ago
- ☆85Updated 7 years ago
- Code for "Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits"☆59Updated 2 years ago
- ☆64Updated 4 years ago
- ☆160Updated 2 years ago
- MCMG_V1☆75Updated 2 years ago
- Predicting Organic Reactivity with LocalTransform☆47Updated 5 months ago
- This is the code of paper "De Novo Molecular Generation via Connection-aware Motif Mining". Zijie Geng, Shufang Xie, Yingce Xia, Lijun Wu…☆55Updated 7 months ago
- Contains results and data from Augmented Transformer article☆38Updated 5 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆193Updated 2 years ago
- GEOM: Energy-annotated molecular conformations☆230Updated 3 years ago
- Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)☆55Updated 3 years ago
- ☆57Updated 3 years ago
- ☆70Updated last year
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆266Updated last year
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆186Updated 4 years ago
- Chemical-Reaction-Aware Molecule Representation Learning☆80Updated 3 years ago
- generative model for drug discovery☆64Updated last month
- ☆59Updated last year
- FS-Mol is A Few-Shot Learning Dataset of Molecules, containing molecular compounds with measurements of activity against a variety of pr…☆170Updated 2 years ago
- ☆264Updated 4 months ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆332Updated last year
- ☆91Updated 2 years ago
- ☆161Updated last year
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆188Updated 6 months ago