We also examined the ten molecules with the lowest prediction accuracy using Delaney dataset, each characterized by an absolute residual exceeding 3%, as presented in Figure . These molecules generally exhibit larger molecular weights (MWs), an increased number of hydrogen bond (HB) donors and acceptors, and elevated values for other relevant properties, leading to an underestimation of their aqueous solubility. Moreover, the best-predicted molecules tend to include polar functional groups or atoms, such as hydroxyl, phenolic hydroxyl, conjugated hydroxyl, carbonyl, amine, nitrogen, oxygen, and conjugated halogen atoms. In contrast, the least accurately predicted molecules lack these key functional structures.