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
- Learning Graph Models for Retrosynthesis Prediction (NeurIPS 2021)☆50Updated last year
- ☆65Updated 3 years ago
- ☆55Updated last year
- ☆68Updated 10 months ago
- Baselines models for GuacaMol benchmarks☆137Updated last year
- Code for Single-step Retrosynthesis model Retroprime☆38Updated 3 years ago
- Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network☆124Updated 2 years ago
- ☆84Updated 7 years ago
- ☆31Updated last year
- Supporting code for the paper «Generative molecular design in low data regimes»☆65Updated 3 years ago
- graph generative model for molecule☆39Updated 5 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆80Updated 4 years ago
- Contains results and data from Augmented Transformer article☆37Updated 4 years ago
- Retrosynthesis prediction for organic molecules with LocalRetro☆94Updated 10 months ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆156Updated last year
- RetroExplainer: A chemical knowledge and deep-leaning guided molecular assembly approach for retrosynthesis prediction with quantitative …☆71Updated last year
- ☆68Updated 2 years ago
- MolRep: A Deep Representation Learning Library for Molecular Property Prediction☆128Updated 6 months ago
- ☆67Updated 4 years ago
- Awesome De novo drugs design papers☆87Updated last year
- ☆125Updated 2 years ago
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆72Updated 8 months ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Updated 5 years ago
- Predicting Organic Reactivity with LocalTransform☆45Updated 2 weeks ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆107Updated last year
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆52Updated 4 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆32Updated last year
- ☆87Updated 2 years ago
- ☆46Updated 2 years ago
- Trained caffe models☆88Updated last year