Machine Learning Approaches for Catalytic Asymmetric beta-C(sp3)-H Bond Activation Reactions
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Jun 7, 2024 - Jupyter Notebook
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enantioselectivity
Here are 3 public repositories matching this topic...
Machine learning (BGMM/GP) code for the Catassembly Triad framework in JACS. Validates catalyst efficacy prediction via triad descriptors (attachability, controllability, detachability).
machine-learning chemistry computational-chemistry bayesian-inference gaussian-mixture gaussian-process jacs catalyst-design supramolecular-chemistry enantioselectivity
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Dec 27, 2025 - Python
Streamlit app to perform various enantiomeric and diastereomeric calculations
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Updated
Mar 25, 2025 - Python
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