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  1. PySCF_Tutorial PySCF_Tutorial Public

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  2. SPMS SPMS Public

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    A Molecular Stereostructure Descriptor based on Spherical Projection

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  3. HAT-ReactivityPredictor HAT-ReactivityPredictor Public

    Forked from HongGroup/HAT-ReactivityPredictor

    Demo of reactivity prediction of hydrogen atom transfer (HAT) reaction via machine learning

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  4. AHO AHO Public

    Forked from HongGroup/AHO

    This is a repository for paper "Towards Data-driven Design of Asymmetric Hydrogenation of Olefins: Database and Hierarchical Learning".

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  5. ChemSelML ChemSelML Public

    Forked from HongGroup/ChemSelML

    A trivial demo of chemical regioselectivity prediction via machine learning

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