Journal of Multiscale Materials Informatics
Vol. 3 No. 1 (2026): April (In Progress)

Machine Learning-Assisted Prediction of Oxygen Evolution Reaction (OER) Activity for Catalyst Discovery: A Review

Herowati, Wise (Unknown)
Akrom, Muhamad (Unknown)
Sutojo, Totok (Unknown)
Kurniawan, Achmad Wahid (Unknown)



Article Info

Publish Date
01 May 2026

Abstract

The Oxygen Evolution Reaction (OER) is a fundamental process in electrochemical water splitting, playing a crucial role in sustainable hydrogen production. However, its intrinsically sluggish kinetics, involving complex four-electron transfer steps, remain a major bottleneck for efficient energy conversion. In recent years, Machine Learning (ML) has emerged as a powerful approach to accelerate catalyst discovery by enabling data-driven prediction of OER activity and reducing reliance on costly experimental and density functional theory (DFT) calculations. This review systematically summarizes recent advances in ML-assisted OER research, focusing on key aspects including dataset construction, descriptor engineering, model development, and performance evaluation. Various ML techniques, ranging from traditional algorithms such as Random Forest and Support Vector Machines to advanced deep learning approaches, are critically discussed in the context of catalyst screening and activity prediction. Particular attention is given to the role of physicochemical descriptors, including adsorption energies and electronic structure parameters, in governing model performance and interpretability. Furthermore, this review highlights current challenges, such as data scarcity, lack of standardization, and limited model generalization, while discussing emerging trends including active learning, explainable AI, and integration with high-throughput simulations. By providing a comprehensive overview, this work aims to guide future research toward the development of robust, interpretable, and scalable ML frameworks for accelerating the discovery of efficient OER catalysts.

Copyrights © 2026






Journal Info

Abbrev

jimat

Publisher

Subject

Chemical Engineering, Chemistry & Bioengineering Computer Science & IT Industrial & Manufacturing Engineering Materials Science & Nanotechnology

Description

Journal of Multiscale Materials Informatics (JIMAT) is a peer-reviewed, open-access, free of APC (until December 2025), and published 2 times (April and October) in one year. JIMAT is an interdisciplinary journal emphasis on cutting-edge research situated at the intersection of materials science and ...