Machine Learning Applications in Gray, Blue, and Green Hydrogen Production: A Comprehensive Review

Hydrogen is increasingly recognized as a key contributor to a low-carbon energy future, and machine learning (ML) is emerging as a valuable tool to optimize hydrogen production processes. This review presents a comprehensive analysis of ML applications across various hydrogen production pathways, including gray, blue, and green hydrogen, with additional insights into pink, turquoise, white, and black/brown hydrogen. A total of 51 peer-reviewed studies published between 2012 and 2025 were systematically reviewed. Among these, green hydrogen—particularly via water electrolysis and biomass gasification—received the most attention, reflecting its central role in decarbonization strategies. ML algorithms such as artificial neural networks (ANNs), random forest (RF), and gradient boosting regression (GBR) have been widely applied to predict hydrogen yield, optimize operational conditions, reduce emissions, and improve process efficiency. Despite promising results, real-world deployment remains limited due to data sparsity, model integration challenges, and economic barriers. Nonetheless, this review identifies significant opportunities for ML to accelerate innovation across the hydrogen value chain. By highlighting trends, key methodologies, and current gaps, this study offers strategic guidance for future research and development in intelligent hydrogen systems aimed at achieving sustainable and cost-effective energy solutions.