Fig. 2

Graphical user interface for giving feedback to molecules. The chemist evaluates DRD2 activity of molecules on a scale from 1 to 5 For initialization, we randomly sample 10 molecules and get their scores from the oracle. For the experiment with a human chemist, we randomly sample 10,000 molecules to be unlabeled molecules \(\mathcal{U}\) to speed up the method. For ten iterations we sequentially query 100 molecules in batches of 10 from a chemist, who evaluates them on a scale from 1 to 5 (0 = very likely not active, 5 = very likely active). The scores are linearly scaled to the range [0,1]. The order of the evaluated molecules is chosen using Thompson sampling that was the best in the simulated experiments. For evaluating the performance, the oracle model is used to score the molecules generated by REINVENT with the chemist’s component as a scoring function at iteration \(t=1, \dots ,10\).