Fig. 6.

A medicinal chemist’s feedback on DRD2 activity of molecules improves the average activity of the generated molecules, measured using activity prediction model described in “Task 2: Learn human knowledge about a molecular property as a separate component” section. The dashed lines show performance in three repeated experiments. The performance is summarized in mean performance (solid line) with one standard error of mean (shaded area). The repetitions differ by different randomly sampled initial data and consequently different actively selected queries. The queries are selected using Thompson sampling