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Fig. 3 | Journal of Cheminformatics

Fig. 3

From: Human-in-the-loop assisted de novo molecular design

Fig. 3

The parameters of the MPO objective are better estimated with increasing amount of feedback. The mean relative absolute error (MRAE) in the estimated parameters decreases with increasing human feedback, and fastest with Thompson sampling. Solid lines show average of MRAE over 10 random seeds, and the shaded areas one standard error of the mean (SEM)

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