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1. delfta delfta Public

   Δ-QML for medicinal chemistry

   Python 98 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 242 61

5. microsoft/molucn microsoft/molucn Public

   Python 11 2

6. microsoft/molskill microsoft/molskill Public

   Extracting medicinal chemistry intuition via preference machine learning

   Python 104 9