Hanjun-Dai / GLN
Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network
☆125Updated 2 years ago
Alternatives and similar repositories for GLN:
Users that are interested in GLN are comparing it to the libraries listed below
- ☆64Updated 3 years ago
- ☆85Updated 7 years ago
- Baselines models for GuacaMol benchmarks☆137Updated last year
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆156Updated last year
- Contains results and data from Augmented Transformer article☆37Updated 4 years ago
- Retro*: Learning Retrosynthetic Planning with Neural Guided A* Search☆143Updated 2 years ago
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆147Updated 2 years ago
- ☆69Updated 10 months ago
- Learning Graph Models for Retrosynthesis Prediction (NeurIPS 2021)☆49Updated last year
- Code for "Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits"☆61Updated 2 years ago
- ☆68Updated 2 years ago
- ☆54Updated last year
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆77Updated last year
- ☆46Updated 2 years ago
- Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)☆148Updated 6 years ago
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆73Updated 7 months ago
- Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)☆52Updated 2 years ago
- Chemical-Reaction-Aware Molecule Representation Learning☆76Updated 2 years ago
- Transformer-based model for chemical reactions☆73Updated 3 months ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆66Updated 3 years ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆106Updated last year
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆46Updated 3 years ago
- Predicting Organic Reactivity with LocalTransform☆44Updated 8 months ago
- ☆165Updated 3 years ago
- generative model for drug discovery☆59Updated last year
- Data and models (with prediction scripts) used in publications related to Apollo1060 platform☆64Updated 9 months ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆65Updated 3 years ago
- MCMG_V1☆71Updated 2 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆92Updated 5 years ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆173Updated 3 years ago