Accurate and reliable prediction of various optical properties of organic compounds is very important for developing new organic compounds with desired properties. Here, we have developed an artificial intelligence (AI) optical spectrometer, Deep4Chem, using deep learning methods and experimental database of optical properties of organic compounds in various solvents, host films, and solid states.
"Deep Learning Optical Spectroscopy Based on Experimental Database: Potential Applications to Molecular Design"
Joonyoung F. Joung†, Minhi Han†, Jinhyo Hwang, Minseok Jeong, Dong Hoon Choi, and Sungnam Park*
JACS Au, 1, 4, 427–438 (2021) († equally contributed.) (Link)
"Experimental database of optical properties of organic compounds"
Joonyoung F. Joung†, Minhi Han†, Minseok Jeong, and Sungnam Park*
Sci. Data, 7, 295 (2020) († equally contributed.) (Link)
Deep4Chem predicts 7 optical properties of a given organic compound in solvent and solid state.
(1) First absorption peak position (λabs,max) and bandwidth (σabs), Extinction coefficient (εmax),
(2) Emission peak (λemi,max) and bandwidth (σemi), Photoluminescence quantum yield (ΦQY),
(3) Fluorescence lifetime (τflu)