jsschreck / retroRL
Learning retrosynthetic pathway design using simulated experience
☆18Updated 5 years ago
Related projects ⓘ
Alternatives and complementary repositories for retroRL
- Retrosynthesis by template prediction (a la Segler and Waller)☆29Updated 6 years ago
- ☆21Updated 4 years ago
- Platforms to predict reactivity for substitution reactions.☆17Updated 3 years ago
- Code for training machine learning model for reaction condition prediction☆37Updated 4 years ago
- Mixed DNN Architectures for Predicting Properties using Multiple Molecular Representations☆23Updated 5 years ago
- ☆25Updated 4 years ago
- The implementation of Modof for Molecule Optimization☆27Updated last year
- Code for memory-assisted reinforcement learning☆21Updated 4 years ago
- Synthetic Bayesian Classification☆40Updated 3 years ago
- ☆13Updated 4 years ago
- Chemical reaction data cleaning☆30Updated 2 years ago
- Graph-based generative model☆24Updated 5 years ago
- 3D molecular fingerprints (E3FP) paper repo☆14Updated 3 years ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆53Updated 4 years ago
- Scaffold Network Generator☆7Updated 4 years ago
- ☆28Updated 2 years ago
- Molecular SMILE generation with recurrent neural networks☆19Updated 3 months ago
- ☆16Updated last year
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆67Updated 3 years ago
- ☆24Updated 2 years ago
- Contains results and data from Augmented Transformer article☆34Updated 4 years ago
- De Novo Drug Design by Iterative Multi-Objective Deep Reinforcement Learning with graph-based Molecular Quality Assessment☆14Updated last year
- ☆17Updated 3 years ago
- A simple molecule fragmentation method.☆30Updated last year
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆30Updated 9 months ago
- Population-based De Novo Molecule Generation, Using Grammatical Evolution☆40Updated 3 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆21Updated last year
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆26Updated last month
- Applying deep neural networks for retrosynthesis tasks☆35Updated 4 years ago