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Achievement: Pair ExtraordinaireAchievement: YOLOAchievement: Pull Sharkx2Achievement: Arctic Code Vault ContributorAchievement: Starstruckx2
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  1. delfta delfta Public

    Δ-QML for medicinal chemistry

    Python 96 16

  2. molgrad molgrad Public

    Supporting code for doi 10.1021/acs.jcim.0c01344

    Jupyter Notebook 22 8

  3. xaibench_tf xaibench_tf Public

    Supporting models and data to doi 10.1021/acs.jcim.1c01163

    Jupyter Notebook 15 3

  4. pyGPGO pyGPGO Public

    Bayesian optimization for Python

    Python 240 60

  5. microsoft/molucn microsoft/molucn Public

    Python 11 1

  6. microsoft/molskill microsoft/molskill Public

    Extracting medicinal chemistry intuition via preference machine learning

    Python 101 9