jsschreck / retroRLLinks
Learning retrosynthetic pathway design using simulated experience
☆19Updated 6 years ago
Alternatives and similar repositories for retroRL
Users that are interested in retroRL are comparing it to the libraries listed below
Sorting:
- Retrosynthesis by template prediction (a la Segler and Waller)☆29Updated 6 years ago
- ☆21Updated 4 years ago
- ☆25Updated 5 years ago
- Applying deep neural networks for retrosynthesis tasks☆37Updated 5 years ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆51Updated 5 years ago
- Platforms to predict reactivity for substitution reactions.☆20Updated 4 years ago
- Code for training machine learning model for reaction condition prediction☆42Updated 5 years ago
- The implementation of Modof for Molecule Optimization☆28Updated last year
- ☆30Updated 2 years ago
- ☆24Updated 2 years ago
- graph generative model for molecule☆39Updated 5 years ago
- ☆12Updated 4 years ago
- Contains results and data from Augmented Transformer article☆38Updated 4 years ago
- Molecular SMILE generation with recurrent neural networks☆19Updated 10 months ago
- ☆14Updated 3 years ago
- ☆24Updated last year
- Three-dimensional force fields fingerprints☆28Updated 3 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- Graph-based generative model☆24Updated 6 years ago
- ☆16Updated 5 years ago
- Scaffold Network Generator☆7Updated 5 years ago
- Chemical reaction data cleaning☆30Updated 3 years ago
- ☆17Updated 4 years ago
- Synthetic Bayesian Classification☆43Updated 4 years ago
- ☆37Updated 4 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆70Updated 4 years ago
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Updated last year
- ☆56Updated last year
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆79Updated 4 years ago
- source code for deppHop☆36Updated 2 years ago