Returning to Scheme 1, our models were designed to predict the solubility of neutral molecules (i.e., related to the solvation process), without considering the equilibration process. This is referred to as intrinsic solubility and is generally expected to have low molarity in the aqueous solutions. As shown in Figure , the outlier detection process identified two distinct groups: those with overestimated solubility and those with underestimated solubility. Among the data, there is a low solubility range where, logically, even if the absolute error |ε r | is larger than 3, both the predicted and actual target values are negative (log solubility < 0). This means that the deviation is negligible on a linear scale and that these data can be returned to the dataset. However, to keep the algorithm universal, general, and simple, we avoid applying this constraint at this stage, although this should be considered in future refinements.