When the same unsupervised machine learning workflow was applied to the ensemble of structures in the S20 method, the heat maps that were generated for the structures in the proposed cluster retained similar ranges of predicted logPtol/w values (Figure ). This indicates that the unsupervised clustering based on the pairwise nucleusnucleus lower triangular matrix does not cluster the structures in a way that transfers the knowledge of rotational changes that are favorable in a particular solvent.