A total of 161 molecules with a variety of functional groups and experimental noctanol/water logP values were selected from the literature by combining a test set from Neyalkova et al. and another test set from Spafiu et al If the experimental logP value for a compound was reported in both data sets, the average of the two values was used to build the correlations. Figure shows an example molecule for each of the eight molecular families of compounds studied in this work. A complete list of all the molecules with their experimental logP values can be found in the supporting information (SI). The initial structures were built with Avogadro and preoptimized with the Universal Force Field. 17