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Waterfall plot of the SHAP values for four substances in the external (hold-out) set belonging to group “paraben acid, salts and esters”, namely CAS numbers 53201-62-0 (a), 94-13-3 (b), 96682-10-9 (c) and 109236-76-2 (d). The sum of the SHAP values and of the expected value E[f(X)] is shown in the upper right corner of each waterfall plot and is equal to the predicted probability for assigning the substance to the “paraben acid, salts and esters” group.
