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  1. exmol Public

    Explainer for black box models that predict molecule properties

    Python 139 24

  2. hoomd-tf Public

    A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD

    Python 27 6

  3. nmrgnn Public

    Graph neural network for predicting NMR chemical shifts

    Python 32 5

  4. maxent Public

    MaxEnt code for fitting simulation outcomes/statistical models to observations

    Jupyter Notebook 10 3

  5. nlcc-data Public

    Benchmark dataset and evaluation for large language models that generate code

    Jupyter Notebook 2

  6. py0 Public

    Jupyter Notebook 1 2



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