Machine-Learning-Driven G-Quartet-Based Circularly Polarized Luminescence Materials.

Dai, Yankai; Zhang, Zhiwei; Wang, Dong; Li, Tianliang; Ren, Yuze; Chen, Jingqi; Feng, Lingyan · Adv Mater · 2024

basic_science · Level V

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Abstract

Circularly polarized luminescence (CPL) materials have garnered significant interest due to their potential applications in chiral functional devices. Synthesizing CPL materials with a high dissymmetry factor (g<sub>lum</sub> ) remains a significant challenge. Inspired by efficient machine learning (ML) applications in scientific research, this work demonstrates ML-based techniques for the first time to guide the synthesis of G-quartet-based CPL gels with high g<sub>lum</sub> values and multiple chiral regulation strategies. Employing an "experiment-prediction-verification" approach, this work devises a ML classification and regression model for the solvothermal synthesis of G-quartet gels in deep eutectic solvents. This process illustrates the relationship between various synthesis parameters and the g<sub>lum</sub> value. The decision tree algorithm demonstrates superior performance across six ML models, with model accuracy and determination coefficients amounting to 0.97 and 0.96, respectively. The screened CPL gels exhibiting a g<sub>lum</sub> value up to 0.15 are obtained through combined ML guidance and experimental verification, among the highest ones reported till now for biomolecule-based CPL systems. These findings indicate that ML can streamline the rational design of chiral nanomaterials, thereby expediting their further development.