Navigating challenges and opportunities of machine learning in hydrogen catalysis and production processes: Beyond algorithm development

With the projected global surge in hydrogen demand, driven by increasing applications and the imperative for low-emission hydrogen, the integration of machine learning (ML) across the hydrogen energy value chain is a compelling avenue. This review uniquely focuses on harnessing the synergy between ML and computational modeling (CM) or optimization tools, as well as integrating multiple ML techniques with CM, for the synthesis of diverse hydrogen evolution reaction (HER) catalysts and various hydrogen production processes (HPPs). Furthermore, this review addresses a notable gap in the literature by offering insights, analyzing challenges, and identifying research prospects and opportunities for sustainable hydrogen production. While the literature reflects a promising landscape for ML applications in hydrogen energy domains, transitioning AI-based algorithms from controlled environments to real-world applications poses significant challenges. Hence, this comprehensive review delves into the technical, practical, and ethical considerations associated with the application of ML in HER catalyst development and HPP optimization. Overall, this review provides guidance for unlocking the transformative potential of ML in enhancing prediction efficiency and sustainability in the hydrogen production sector.