Popular repositories Loading

1. REEXPLORE REEXPLORE Public

   Reinforcement Learning for Improving Chemical Reaction Performance

   Python 14 1

2. DeepMech DeepMech Public

   DeepMech: A Machine Learning Framework for Chemical Reaction Mechanism Prediction

   Python 11 4

3. ReactAIvate ReactAIvate Public

   ReactAIvate: A Deep Learning Approach to Predicting Reaction Mechanisms and Unmasking Reactivity Hotspots

   Jupyter Notebook 5 1

4. PRISM PRISM Public

   From spectra to structure and back: PRISM, a bidirectional NMR foundation model

   Python 5 1

5. ART-AttentiveFP-CI ART-AttentiveFP-CI Public

   Attention Models for Catalytic Asymmetric Reactions of Simple Alkenes: From Enantioselectivity Predictions to Chemical Insights

   Jupyter Notebook 2

6. ML-for-Asymmetric-C-sp3-H-Reaction ML-for-Asymmetric-C-sp3-H-Reaction Public

   Machine Learning Approaches for Catalytic Asymmetric beta-C(sp3)-H Bond Activation Reactions

   Jupyter Notebook 1 1