The original dataset with 1203 data points was adopted from Saeki et al's work, in which experimentally measured data of synthesized polymers for OSC applications were manually collected from 503 literatures. For each polymer, the simplified molecular input line entry system (SMILES) string of its repeating unit was provided, together with a list of experimental parameters, including HOMO, LUMO, and E exp gap . We removed 88 duplicate entries based on the SMILES strings and 18 non-conjugated polymer structures containing sp 3 -hybridized N atom along backbone chain (see Figure ). An extra polymer containing Tellurium atoms was also excluded due to being out of the applicable range for the 6-31G* basis set in DFT calculations. Therefore, the final dataset comprised 1096 unique CPs. The distribution plots and statistical analysis of HOMO, LUMO, and E exp gap values are presented in Figure and Table .