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Fig. 4 | Journal of Cheminformatics

Fig. 4

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

Fig. 4

Trajectories of \(S_{opt}\), \(S_{mc}\) and \(S_{dc}\) superimposed with tolerance intervals for \(S_{mc}\). For \(S_{opt}\), \(S_{mc}\) and \(S_{dc}\), the mean of the scores of each run are computed. The bold line corresponds to the median over those means while the shaded areas correspond to the interquartile range [12]. Here, the shaded area that is the more visible (green) corresponds to the interquartile range of the model control scores. The full range of tolerance intervals for the expected model control scores are shown every 30 iterations

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