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@aspuru-guzik-group
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  1. aspuru-guzik-group/dionysus aspuru-guzik-group/dionysus Public

    For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital Discovery: https://pubs.rsc.org/en/content/articlehtml/2023/…

    Python 18 2

  2. aspuru-guzik-group/Tartarus aspuru-guzik-group/Tartarus Public

    A Benchmarking Platform for Realistic And Practical Inverse Molecular Design

    Python 66 6

  3. leojklarner/gauche leojklarner/gauche Public

    A Library for Gaussian Processes in Chemistry

    Jupyter Notebook 187 18

  4. aspuru-guzik-group/JANUS aspuru-guzik-group/JANUS Public

    Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"

    Python 72 14