Fig. 6
From: Human-in-the-loop active learning for goal-oriented molecule generation
EPIG-guided active learning improves the generation of molecules with high probabilities of DRD2 bioactivity according to the oracle compared to the “No Feedback” baseline. We report the oracle vs predicted activity probabilities for all generated molecules with a predicted activity above 0.5. The generation runs where AL updates using simulated expert models with different noise levels were used are shown in red, while the “No Feedback” baseline is shown in gray