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  1. First-principlesMSM First-principlesMSM Public

    Scripts to build Markov State Models to unveil the reaction kinetics of carbon in supercritical water based on first principles molecular dynamics simulations.

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  2. msmbuilder_codes_scripts msmbuilder_codes_scripts Public

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  6. ML-in-chemistry-101 ML-in-chemistry-101 Public

    Forked from BingqingCheng/ML-in-chemistry-101

    The course materials for "Machine Learning in Chemistry 101"

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