coleygroup / rxn-ebmLinks
Energy-based modeling of chemical reactions
☆32Updated 3 years ago
Alternatives and similar repositories for rxn-ebm
Users that are interested in rxn-ebm are comparing it to the libraries listed below
Sorting:
- ☆23Updated 5 years ago
- ☆23Updated 2 years ago
- Molecular SMILE generation with recurrent neural networks☆20Updated 5 months ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆29Updated last year
- Molecule Optimization via Fragment-based Generative Models☆43Updated 2 years ago
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆25Updated last year
- Graph-based generative model☆26Updated 7 years ago
- Synthetic Bayesian Classification☆47Updated 4 years ago
- A simple molecule fragmentation method.☆41Updated 2 years ago
- ErtlFunctionalGroupsFinder for CDK☆18Updated 2 years ago
- ☆26Updated 3 years ago
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆48Updated 4 years ago
- ☆26Updated last year
- Chemical reaction data cleaning☆31Updated 3 years ago
- Code for training machine learning model for reaction condition prediction☆46Updated 5 years ago
- Applying deep neural networks for retrosynthesis tasks☆37Updated 5 years ago
- Implementation of the Kdeep Paper☆21Updated 4 years ago
- Contains results and data from Augmented Transformer article☆39Updated 5 years ago
- Retrosynthesis by template prediction (a la Segler and Waller)☆30Updated 7 years ago
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆28Updated last year
- Evolutionary algorithm for the optimization of molecular properties.☆59Updated 7 months ago
- ☆18Updated 3 years ago
- Message Passing Neural Networks for Atomic/Bond Property Prediction☆19Updated 5 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.