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  1. molnet molnet Public

    Python

  2. DimeReaction DimeReaction Public

    Python 1

  3. chemprop chemprop Public

    Forked from chemprop/chemprop

    Message Passing Neural Networks for Molecule Property Prediction

    Python 2

  4. reactants_products_ts_refined reactants_products_ts_refined Public

    Jupyter Notebook 3

  5. ReactionMechanismGenerator/T3 ReactionMechanismGenerator/T3 Public

    The Tandem Tool (T3) for automated chemical kinetic model development

    Python 11 4

  6. JacksonBurns/astartes JacksonBurns/astartes Public

    Better Data Splits for Machine Learning

    Python 50 2