binghong-ml / retro_starLinks
Retro*: Learning Retrosynthetic Planning with Neural Guided A* Search
☆162Updated 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☆134Updated 3 years ago
- ☆226Updated last year
- Baselines models for GuacaMol benchmarks☆144Updated last year
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆165Updated 3 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆180Updated 2 years ago
- Predicting Organic Reactivity with LocalTransform☆49Updated 9 months ago
- ☆86Updated 7 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…☆57Updated last year
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆110Updated 2 years ago
- ☆64Updated 4 years ago
- Code for "Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits"☆59Updated 2 years ago
- MCMG_V1☆76Updated 3 years ago
- generative model for drug discovery☆64Updated 2 months ago
- ☆166Updated 2 years ago
- ☆75Updated last year
- GEOM: Energy-annotated molecular conformations☆236Updated 3 years ago
- Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)☆55Updated 3 years ago
- ☆279Updated 9 months ago
- Contains results and data from Augmented Transformer article☆39Updated 5 years ago
- Chemical-Reaction-Aware Molecule Representation Learning☆83Updated 3 years ago
- [ICLR 2024] Domain-Agnostic Molecular Generation with Chemical Feedback☆182Updated last year
- ☆64Updated 2 years ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆197Updated 4 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆202Updated 10 months ago
- ☆94Updated 3 years ago
- Working collection of papers, repos and models of transformer based language models trained or tuned for the Chemical domain, from natura…☆69Updated 2 years ago
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆130Updated last year
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆200Updated 2 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆132Updated last year
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆277Updated last year