molecule-one / megan
Code for "Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits"
☆61Updated 2 years ago
Alternatives and similar repositories for megan:
Users that are interested in megan are comparing it to the libraries listed below
- ☆65Updated 3 years ago
- ☆55Updated last year
- Learning Graph Models for Retrosynthesis Prediction (NeurIPS 2021)☆50Updated last year
- Baselines models for GuacaMol benchmarks☆138Updated last year
- Supporting code for the paper «Generative molecular design in low data regimes»☆65Updated 3 years ago
- Code for Single-step Retrosynthesis model Retroprime☆38Updated 4 years ago
- Contains results and data from Augmented Transformer article☆38Updated 4 years ago
- ☆69Updated 11 months ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Updated 5 years ago
- graph generative model for molecule☆39Updated 5 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆158Updated last year
- ☆84Updated 7 years ago
- Predicting Organic Reactivity with LocalTransform☆45Updated last month
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆80Updated 5 years ago
- Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network☆123Updated 2 years ago
- RetroExplainer: A chemical knowledge and deep-leaning guided molecular assembly approach for retrosynthesis prediction with quantitative …☆71Updated last year
- ☆31Updated last year
- Awesome De novo drugs design papers☆87Updated last year
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆52Updated 4 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆181Updated 2 months ago
- ☆46Updated 2 years ago
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆72Updated 9 months ago
- ☆48Updated 4 years ago
- Trained caffe models☆89Updated last year
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆125Updated 8 months ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆31Updated last year
- A simple molecule fragmentation method.☆34Updated last year
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆82Updated 3 years ago
- Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)☆66Updated 2 years ago
- Mol-CycleGAN - a generative model for molecular optimization☆75Updated 6 years ago