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

Jupyter Notebook 4 1 Updated Dec 24, 2024

Reinforcement Learning for Improving Chemical Reaction Performance

Python 11 1 Updated Oct 28, 2024

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

Jupyter Notebook 1 1 Updated Jun 7, 2024
Jupyter Notebook 3 2 Updated Feb 11, 2022
Jupyter Notebook 4 3 Updated Dec 21, 2021
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