M. Kyrpa

Machine learning–driven design of π-conjugated systems in isomer space with target absorption spectra: a case study of Effenberger dye

This work presents a proof-of-concept study exploring the isomer space of the Effenberger dye to evaluate approaches for predicting optical properties aimed at the design of new compounds. A diverse library of isomers was generated, differing from the reference dye, and quantum chemical parameters were calculated using...