Machine Learning Meets Photocatalytic Water Splitting for Sustainable Hydrogen Production

Photocatalytic water splitting has garnered immense interest as a sustainable pathway for clean hydrogen production by directly converting solar energy into chemical fuel. However, challenges related to intricate charge carrier dynamics, surface redox kinetics, and the vast search space for multicomponent catalysts continue to constrain the systematic development of efficient systems. Machine learning (ML) has emerged as a transformative tool to address these bottlenecks by enabling the accurate prediction of electronic properties, the identification of promising heterostructures, and the optimization of reaction conditions while reducing reliance on traditional trial‐and‐error methods. By capturing complex nonlinear correlations among structural descriptors and catalytic performance, ML facilitates the exploration of high‐dimensional design spaces that are essential for advancing solar‐to‐fuel conversion research. This review provides a comprehensive overview of how ML supports systematic materials innovation to realize stable and high‐efficiency systems for sustainable hydrogen evolution. As such, the integration of ML with experimental and theoretical methodologies is expected to establish a predictive and systematic framework for photocatalyst development, thereby accelerating progress toward scalable solar‐to‐hydrogen energy conversion.