molecule-one / meganLinks
Code for "Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits"
☆59Updated 2 years ago
Alternatives and similar repositories for megan
Users that are interested in megan are comparing it to the libraries listed below
Sorting:
- Baselines models for GuacaMol benchmarks☆143Updated last year
- ☆64Updated 2 years ago
- Contains results and data from Augmented Transformer article☆39Updated 5 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆178Updated 2 years ago
- Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network☆133Updated 2 years ago
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆83Updated last year
- ☆85Updated 7 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆83Updated 5 years ago
- ☆93Updated 2 years ago
- Learning Graph Models for Retrosynthesis Prediction (NeurIPS 2021)☆53Updated 2 years ago
- ☆64Updated 4 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆195Updated 9 months ago
- Retrosynthesis prediction for organic molecules with LocalRetro☆101Updated last year
- Trained caffe models☆95Updated 2 years ago
- ☆57Updated 3 years ago
- ☆71Updated last year
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆131Updated last year
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆81Updated 4 years ago
- graph generative model for molecule☆39Updated 5 years ago
- RetroExplainer: A chemical knowledge and deep-leaning guided molecular assembly approach for retrosynthesis prediction with quantitative …☆78Updated last year
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Updated 5 years ago
- Predicting Organic Reactivity with LocalTransform☆48Updated 7 months ago
- generative model for drug discovery☆64Updated 3 weeks ago
- Awesome De novo drugs design papers☆90Updated last year
- Transformer-based model for chemical reactions☆88Updated 6 months ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago
- ☆169Updated 3 years ago
- Code for Single-step Retrosynthesis model Retroprime☆40Updated 4 years ago
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆161Updated 3 years ago
- ☆51Updated 5 years ago