coleygroup / rxn-ebmLinks
Energy-based modeling of chemical reactions
☆31Updated 2 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 last year
- ☆21Updated 4 years ago
- Molecular SMILE generation with recurrent neural networks☆19Updated 11 months ago
- Contains results and data from Augmented Transformer article☆38Updated 4 years ago
- Code for Single-step Retrosynthesis model Retroprime☆38Updated 4 years ago
- A simple molecule fragmentation method.☆36Updated last year
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆47Updated 4 years ago
- Code for training machine learning model for reaction condition prediction☆42Updated 5 years ago
- ☆15Updated 3 years ago
- Synthetic Bayesian Classification☆44Updated 4 years ago
- The implementation of Modof for Molecule Optimization☆28Updated last year
- Data and model repository for the ASKCOS application☆16Updated 3 years ago
- ☆57Updated last year
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆75Updated 10 months ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 8 months ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- ☆24Updated 2 years ago
- Applying deep neural networks for retrosynthesis tasks☆37Updated 5 years ago
- Implementation of the Kdeep Paper☆21Updated 4 years ago
- Molecule Optimization via Fragment-based Generative Models☆42Updated 2 years ago
- [JCheminfo] Ualign: pushing the limit of template-free retrosynthesis prediction with unsupervised SMILES alignment☆15Updated 6 months ago
- Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)☆33Updated 3 months ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆31Updated last year
- ☆23Updated last year
- This is an updated version of the MolecularTransformer of Schwaller et. al.☆13Updated 3 years ago
- Retrosynthesis by template prediction (a la Segler and Waller)☆30Updated 6 years ago
- ☆11Updated 4 years ago
- ☆26Updated 2 years ago
- ☆25Updated 2 years ago
- ☆17Updated 2 years ago