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Fig. 7 | Journal of Cheminformatics

Fig. 7

From: Explaining and avoiding failure modes in goal-directed generation of small molecules

Fig. 7

\(S_{opt}\), \(S_{mc}\) and \(S_{dc}\) for the ALDH1 and the JAK2 datasets (with modified predictive model architecture). From top to bottom: hexbin plots (log scale) of data control as a function of optimization score; Mean Average Difference between \(S_{dc}\) and \(S_{opt}\) as a function of \(S_{opt}\) (at absciss x, the MAD plotted is the MAD for molecules with optimization scores higher than x); distribution of \(S_{dc}\) (95 CI) as a function of optimization score. For the second and third row, the lines and boxplots stop at absciss \(x_{max}\) for which there is no more samples with optimization scores higher than \(x_{max}\)

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