To validate the excited state properties, the vertical excitation by DFT calculations were performed. As shown in Table , nearly all (16/17) generated molecules contains heteroatom including Oxygen, Sulfer, Chlorine and especially Nitrogen atoms suggesting the prospects for biological applications. Six molecules are saturated with the first excited energy larger than 6.199 eV (putative corresponding maximum absorption peak wavelength ¡ 200 nm). Seven molecules have a maximum absorption peak wavelength between 200 nm and 400 nm. The remaining 5 molecules are in the visible and near-infrared bands. Enhancements in the generalization of predictive models could contribute to the increased efficiency of our smart workflow.