Deciphering Design of Aggregation-Induced Emission Materials by Data Interpretation.

ABSTRACT: This work presents a novel methodology for elucidating the characteristics of aggregation-induced emission (AIE) systems through the application of data science techniques. A new set of chemical fingerprints specifically tailored to the photophysics of AIE systems is developed. The fingerprints are readily interpretable and have demonstrated promising efficacy in addressing influences related to the photophysics of organic light-emitting materials, achieving high accuracy and precision in the regression of emission transition energy (mean absolute error (MAE) ∼ 0.13eV) and the classification of optical features and excited state dynamics mechanisms (F1score ∼ 0.94). Furthermore, a conditional variational autoencoder and integrated gradient analysis are employed to examine the trained neura

SUBMITTER: Gong J 

PROVIDER: S-EPMC11744700 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature