Volume 7, Issue 3
Recent Progress of Machine Learning on Organic Optoelectronic Materials

Jinglei Fu, Shichen Zhang & Xiaoyan Zheng

Commun. Comput. Chem., 7 (2025), pp. 181-189.

Published online: 2025-09

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  • Abstract

Organic optoelectronic materials, owing to their exceptional photoelectronic properties, have extensive applications across diverse fields, such as lighting and display, photovoltaic devices, and bioimaging. Machine learning (ML) provides new opportunities for advancing research on organic optoelectronic materials. ML leverages existing datasets to establish robust input-output correlations for predicting material properties, thereby substantially reducing computational costs and enhancing efficiency. This review comprehensively explores recent progress on ML applications for organic optoelectronic material. We focused on three key aspects. First, we review applications ML in predicting photophysical properties of organic dyes, including absorption/emission wavelengths, quantum yields, and aggregation-induced emission/aggregation-caused quenching effects. Second, we examine ML applications in predicting subcellular targeting of fluorescent probes. Third, we discuss the role of ML in screening key descriptors for organic photovoltaics material. The advances in data science position ML as a pivotal tool for elucidating intricate structure-property correlations in molecular systems, driving the accelerated innovation of optoelectronic devices.

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@Article{CiCC-7-181, author = {Fu , JingleiZhang , Shichen and Zheng , Xiaoyan}, title = {Recent Progress of Machine Learning on Organic Optoelectronic Materials}, journal = {Communications in Computational Chemistry}, year = {2025}, volume = {7}, number = {3}, pages = {181--189}, abstract = {

Organic optoelectronic materials, owing to their exceptional photoelectronic properties, have extensive applications across diverse fields, such as lighting and display, photovoltaic devices, and bioimaging. Machine learning (ML) provides new opportunities for advancing research on organic optoelectronic materials. ML leverages existing datasets to establish robust input-output correlations for predicting material properties, thereby substantially reducing computational costs and enhancing efficiency. This review comprehensively explores recent progress on ML applications for organic optoelectronic material. We focused on three key aspects. First, we review applications ML in predicting photophysical properties of organic dyes, including absorption/emission wavelengths, quantum yields, and aggregation-induced emission/aggregation-caused quenching effects. Second, we examine ML applications in predicting subcellular targeting of fluorescent probes. Third, we discuss the role of ML in screening key descriptors for organic photovoltaics material. The advances in data science position ML as a pivotal tool for elucidating intricate structure-property correlations in molecular systems, driving the accelerated innovation of optoelectronic devices.

}, issn = {2617-8575}, doi = {https://doi.org/10.4208/cicc.2025.126.02}, url = {http://global-sci.org/intro/article_detail/cicc/24339.html} }
TY - JOUR T1 - Recent Progress of Machine Learning on Organic Optoelectronic Materials AU - Fu , Jinglei AU - Zhang , Shichen AU - Zheng , Xiaoyan JO - Communications in Computational Chemistry VL - 3 SP - 181 EP - 189 PY - 2025 DA - 2025/09 SN - 7 DO - http://doi.org/10.4208/cicc.2025.126.02 UR - https://global-sci.org/intro/article_detail/cicc/24339.html KW - machine learning, organic luminescent materials, OPV materials, fluorescent probes. AB -

Organic optoelectronic materials, owing to their exceptional photoelectronic properties, have extensive applications across diverse fields, such as lighting and display, photovoltaic devices, and bioimaging. Machine learning (ML) provides new opportunities for advancing research on organic optoelectronic materials. ML leverages existing datasets to establish robust input-output correlations for predicting material properties, thereby substantially reducing computational costs and enhancing efficiency. This review comprehensively explores recent progress on ML applications for organic optoelectronic material. We focused on three key aspects. First, we review applications ML in predicting photophysical properties of organic dyes, including absorption/emission wavelengths, quantum yields, and aggregation-induced emission/aggregation-caused quenching effects. Second, we examine ML applications in predicting subcellular targeting of fluorescent probes. Third, we discuss the role of ML in screening key descriptors for organic photovoltaics material. The advances in data science position ML as a pivotal tool for elucidating intricate structure-property correlations in molecular systems, driving the accelerated innovation of optoelectronic devices.

Fu , JingleiZhang , Shichen and Zheng , Xiaoyan. (2025). Recent Progress of Machine Learning on Organic Optoelectronic Materials. Communications in Computational Chemistry. 7 (3). 181-189. doi:10.4208/cicc.2025.126.02
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