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1. active-learning active-learning Public

   Using active learning to speed up molecular scoring

   Jupyter Notebook 3

2. ga-for-ul-libraries ga-for-ul-libraries Public

   Genetic algorithms for searching ultra-large chemical libraries

   Jupyter Notebook 4 2

3. OpenADMET_ExpansionRx_Blind_Challenge OpenADMET_ExpansionRx_Blind_Challenge Public

   Predicting chemical properties for the OpenADMET + ExpansionRx Blind Challenge

   Jupyter Notebook 3

4. TS-for-classification TS-for-classification Public

   Using Thompson Sampling to find high scoring hits from a large, combinatorial, chemical library

   Jupyter Notebook 2