Figure 4

Structures of outliers for the models discussed in the text. An outlier is defined as any molecule with a residual greater than four standard deviations from the mean. Molecules 41, 4161 and 4195 are outliers for the WAAC/SVM model; molecules 4161 and 4208 are outliers for both the RF and kNN models; molecule 4161 is the single outlier to the WAAC/PLS model.