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1. microsoft/bioemu microsoft/bioemu Public

   Inference code for scalable emulation of protein equilibrium ensembles with generative deep learning

   Python 885 149

2. microsoft/molskill microsoft/molskill Public

   Extracting medicinal chemistry intuition via preference machine learning

   Python 123 14

3. delfta delfta Public

   Δ-QML for medicinal chemistry

   Python 112 18

4. molgrad molgrad Public

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

   Jupyter Notebook 23 9

5. xaibench_tf xaibench_tf Public

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

   Jupyter Notebook 15 3

6. pyGPGO pyGPGO Public

   Bayesian optimization for Python

   Python 245 62