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Achievement: Starstruckx2Achievement: Pair Extraordinairex3Achievement: YOLOAchievement: QuickdrawAchievement: Pull Sharkx2

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  1. chemprop/chemprop chemprop/chemprop Public

    Message Passing Neural Networks for Molecule Property Prediction

    Python 1.8k 587

  2. coleygroup/molpal coleygroup/molpal Public

    active learning for accelerated high-throughput virtual screening

    Jupyter Notebook 163 36

  3. coleygroup/pyscreener coleygroup/pyscreener Public

    pythonic interface to virtual screening software

    Python 86 32

  4. coleygroup/rogi-xd coleygroup/rogi-xd Public

    Jupyter Notebook 7