Aug 2026· Hydrogen· Vol 7, pp. 125· 0 citations· 46 references
TL;DR
This paper systematically reviews and critically evaluates AI/ML applications for HE in steels through a structured analysis of all studies published between 2010 and 2026, and establishes a practical framework for selecting appropriate AI/ML approaches according to dataset characteristics and engineering objectives.
Abstract
Hydrogen embrittlement (HE) remains one of the key challenges limiting the safe and reliable deployment of steels in hydrogen production, storage, transportation, and utilization systems. Artificial intelligence (AI) and machine learning (ML) have emerged as powerful tools for predicting HE behavior, accelerating materials development and selection, while supporting engineering decision-making. This paper systematically reviews and critically evaluates AI/ML applications for HE in steels through a structured analysis of all studies published between 2010 and 2026. The review examines experimental, literature-derived, and computational datasets together with data preprocessing, feature engineering, AI/ML models, validation strategies, and prediction objectives. Experimental datasets remain the dominant source for predicting HE susceptibility, hydrogen concentration, fracture behavior, and hydrogen-assisted cracking, whereas computational datasets provide complementary mechanistic insights into hydrogen diffusion, trapping, crack propagation, and atomistic interactions across multiple scales. Image- and signal-based modalities within these datasets further enable computer vision and automated defect characterization. Beyond systematically synthesizing the current literature, this review provides a critical and analytical evaluation of AI/ML datasets, model families, and prediction applications. It also establishes a practical framework for selecting appropriate AI/ML approaches according to dataset characteristics and engineering objectives. Future research should focus on standardized HE databases, rigorous external validation, explainable and uncertainty-aware AI, and closer integration of data-driven and physics-based approaches to improve predictive reliability, mechanistic understanding, and the safe deployment of hydrogen-compatible steels.
Hydrogen (H2) is expected to play a critical role in modern industry, particularly in ammonia synthesis, petroleum refining, and low-carbon transportation. The safe storage of H2 remains a major challenge due to its low volumetric density under ambient conditions. Metal–Organic Frameworks (MOFs), highly porous crystalline materials, have emerged as promising H2 storage candidates owing to their high surface areas and tuneable pore structures. Molecular simulations such as grand canonical Monte Carlo or density functional theory are costly and limited in exploring large material spaces, motivating efficient predictive tools to accelerate discovery. Here, Machine Learning (ML) techniques are compared to an explainable artificial intelligence (XAI) approach using symbolic regression (SR), trained on 10,123 experimentally measured H2 adsorption datapoints from real-world MOFs. The best performing model achieved a goodness of fit of 0.9986 with lower computational demand, but reduced interpretability, addressed using XAI analysis and clustering. SR achieves a lower goodness of fit of 0.914 but produces a physically meaningful equation highlighting structural features driving high gravimetric efficiencies. These results demonstrate strong ML capability for predicting how MOF properties and environmental conditions affect H2 uptake. This offers engineers and researchers a practical means of screening potential MOFs for H2 storage applications, with the XAI analyses providing additional confidence in the predictions. They allow researchers to understand the physical reasoning behind each output, assess the reliability of individual predictions, and make fully informed decisions, enabling predictive models to be acted upon with confidence in real-world contexts.
R. Taylor, Shahin Alipour Bonab, M. Yazdani-Asrami· Algorithms· 0 citations
With growing concerns over climate change, electrochemical CO2 reduction (CO2RR) has attracted significant attention for converting CO2 into valuable products under mild conditions, but catalyst design remains challenging because traditional, experiment-driven approaches are inefficient and time-consuming. Recently, machine learning (ML), as an advanced data-driven technology, has been widely applied to catalyst design and performance prediction, providing new approaches for rapid screening, structural optimization, and mechanistic exploration of catalysts. Building on these recent advances, this review summarizes the latest applications of ML in CO2RR technology, focusing on ML applications in catalyst performance prediction, key descriptor discovery, catalyst screening, mechanistic investigation, and optimization of synthesis parameters. Additionally, this review discusses the challenges faced by ML in CO2RR catalyst development, including data scarcity, poor model generalization, and difficulties in multiobjective optimization, while looking ahead to future directions such as transfer learning, the establishment of automated synthesis platforms, and the integration of multiobjective optimization frameworks, thereby providing a roadmap for the rational design of next-generation CO2RR catalysts that aims to guide the development of data-driven catalyst design approach.
The intersection of machine learning (ML) and electrochemical research is catalyzing transformative advancements in energy storage and conversion technologies. This review critically examines the role of ML and deep learning (DL) in optimizing electrochemical systems, focusing on batteries, supercapacitors, fuel cells, and sensors. ML-driven approaches facilitate accelerated material discovery, precise property predictions, and enhanced device performance monitoring, surpassing conventional trial-and-error methodologies. Integrating computational materials science, including density functional theory (DFT) and molecular dynamics (MD), with ML enables predictive modelling of electrochemical processes at an unprecedented scale. However, challenges such as data heterogeneity, model interpretability, and computational cost continue to limit widespread adoption. This review identifies key strategies to overcome these barriers, including establishing standardized data repositories, developing hybrid physics-informed ML models, and implementing explainable AI (XAI) for enhanced model transparency. By addressing these challenges, ML has the potential to drive the next wave of breakthroughs in electrochemical energy storage and conversion, accelerating the transition toward a sustainable and energy-secure future.
Unknown authors· Journal of the Electrochemic...· 0 citations
A comprehensive account of ML applications in NRR, covering curated experimental databases, feature engineering based on atomic, structural, and DFT‐derived descriptors, and ML‐guided insights into single‐atom, dual‐atom, alloy, oxide, nitride, and defect‐engineered catalysts are presented.
The production of green hydrogen through water splitting requires highly efficient electrocatalysts, but the current trial-and-error-based synthesis or discovery is time-consuming, costly and resource-intensive. Machine learning (ML) provides a powerful, data-driven alternative that can model complex structure-activity relationships across large chemical spaces at orders-of-magnitude speed. This review systematically overviews the life cycle of the electrocatalyst research and development application of ML. First, the thermodynamic and kinetic principles of the hydrogen and oxygen evolution reactions are summarised, along with some well-adopted and accepted activity descriptors. Then we explore data sources, featurization approaches, and algorithms, and discuss the model space, from a simple interpretable model to a graph neural network to a generative model, in the context of the ML toolkit. Strategic applications are discussed for high-throughput virtual screening of alloys and single-atom catalysts, as well as multifunctional activity prediction for overall water splitting, and stability optimisation under operating conditions. The topic of emerging frontiers is highlighted, including high-entropy alloys, amorphous materials, and linking atomic-scale understanding to device-level performance through integration with density functional theory. Finally, the problems of data scarcity, model interpretability and the discrepancy between computational predictions and industrial implementation are discussed, along with future directions for closed-loop discovery and self-driving laboratories. Incorporating ML into electrocatalyst design and combining it with autonomous experimentation will revolutionise this process, from simulation to energy solution, dramatically speeding it up.
Vamsi Krishna Kudapa, Shoaib Mohd, Vijayakumar Sivasundar et al.· Frontiers in Chemistry· 0 citations
Machine learning has exhibited significant potential in elevating BES design, manufacture, operation and application, however, constrained by data scarcity and heterogeneity, present models are with limited transferability across scales.
