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Shu et al. J. Mater. Inf. 2025, 5, 36 https://dx.doi.org/10.20517/jmi.2025.13 Page 3 of 31

Figure 1. Application of optoelectronic materials.

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advanced functional materials . Currently, we are in the fourth paradigm, dominated by data science, but
the arrival of the fifth paradigm is inevitable. The fifth paradigm will fully integrate AI technologies,
ushering in a new era of intelligent research. This paradigm will not only rely on big data and computer
simulations but will also deeply integrate ML and AI to promote the automation and intelligence of
scientific research, addressing challenges faced by traditional methods, especially in problems involving high
computational complexity and uncertainty.

In this review, we briefly discuss the successful applications of high-throughput (HT) screening and ML in
optoelectronic materials. Section “Overview of HT and ML” primarily introduces the basic workflow of ML
in materials science and some fundamental ML algorithms. Section “HT and ML of optoelectronic
materials” covers the application of HT methods in optoelectronic materials and the practical use of ML
techniques in exploring electronic properties, stability, optimization of optoelectronic performance, and the
design of novel optoelectronic semiconductors. Section “Summary and outlook” addresses the current
challenges and opportunities in applying ML to the design and discovery of optoelectronic materials and
provides some insights into the future development of this field.