All data used in this study are from the PubChemQC database. PubChemQC contains the quantum mechanical calculation results of almost four million molecules in PubChem 38 using the TD-DFT methods implemented in GAMESS. PubChemQC provides the groundstate electronic molecular structures optimized by DFT at the B3LYP/6-31G* level and the ten low-lying excited state information calculated by TD-DFT with B3LYP/6-31+G*. A half-million molecules were randomly selected from a subset of molecules that consist only of H, B, C, N, O, F, P, S, Cl atoms with no net charge. Among the molecules in the selected set, 450,000 molecules were used as a training set, and the rest as a test set.