As benzenes and substituted derivatives consist of 158 molecules, we further inspected those at the subclass level, as depicted in Figure . Biphenyls and derivatives constitute the largest subclass, with 41 molecules, and are most accurately predicted, with a median cosine similarity above 800. The outliers such as bitertanol ( Elemental composition The class-based analysis reveals a trend that spectra prediction of molecules containing certain atom types, especially aromatic nitrogens present in compounds like azoles, as well as the presence of P, is less accurate. Therefore, in addition to the class-based analysis, we also analyzed the spectra matching results regarding the elemental composition of each molecule.