[17p-P04-1~10] 23 Joint Session N "Informatics" (Poster)

[17p-P04-6] Prediction of optical properties and generation of optical spectra in AI-assisted molecular design system

〇Ren Sasaki¹, Tomoharu Okada¹, Hiroyuki Matsui¹ (1.ROEL, Yamagata Univ.)

Keywords:

material informatics,machine learning,organic semiconductors

In recent years, materials informatics, which utilizes machine learning and other techniques to develop materials, is expected to reduce the time and cost of materials development. Therefore, we are aiming to improve the efficiency of molecular design by developing a molecular design application that incorporates machine learning models to instantly predict the physical properties of drawn molecules. We have so far succeeded in predicting HOMO and LUMO energies and Ease of synthesis in the application. In this study, we develop a new machine learning model to predict absorption spectra.