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1. exmol exmol Public

   Explainer for black box models that predict molecule properties

   Jupyter Notebook 282 41

2. hoomd-tf hoomd-tf Public

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

   Python 30 8

3. nmrgnn nmrgnn Public

   Graph neural network for predicting NMR chemical shifts

   Python 48 7

4. maxent maxent Public

   MaxEnt code for fitting simulation outcomes/statistical models to observations

   Jupyter Notebook 16 4

5. py0 py0 Public

   Jupyter Notebook 3 4

6. wazy wazy Public

   Bayesian Optimization with Pretrained Protein Sequence Models

   Jupyter Notebook 52 8