We trained our models on the organic solubility data in BigSolDB, removing solutes that overlap with the SolProp testing set in order to preserve the comparatively small SolProp set. The overlap of solutes in BigSolDB with the Leeds testing set was in contrast removed from the Leeds set, since the Leeds set already contains a diverse variety of solutes. In sum, we ensured our training data had no overlapping solutes with testing sets, providing a stringent test of solute extrapolation (Figure ). The distribution of the label log S across these three datasets are similar, centered around -1 with tails in the limit of solubility (Figure ).