Machine Learning in Electrocatalysis

Wenbo Mu · Tiancheng Mu

Nis 2026 · ACS In Focus Kitap 1 · American Chemical Society

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Electrocatalysis plays a vital role in shaping sustainable energy technologies, such as fuel cells, electrolyzers, and batteries. As energy conversion processes rely heavily on efficient catalysts, traditional methods of catalyst discovery, based on trial-and-error, are proving inefficient and time-consuming. Machine learning (ML) offers a promising alternative by analyzing vast datasets, predicting catalytic performance, and accelerating the discovery of new materials. This primer bridges the gap between the complex fields of ML and electrocatalysis, showing how ML can revolutionize catalyst design by enabling faster, more accurate predictions across numerous catalytic reactions.

ACS In Focus Machine Learning in Electrocatalysis is designed for newcomers, breaking down complex ideas into approachable concepts and offering practical examples to help readers understand how these technologies can be used in real-world research and applications. This primer does not aim to be an exhaustive technical manual; rather, it aims to provide accessible, actionable knowledge. The authors avoid overly complex mathematical formulas and instead focus on explaining concepts clearly with practical, relatable examples from electrocatalysis.

The authors recommend approaching this primer by following the chapters to build understanding progressively, especially if new to ML or electrocatalysis. If you are already familiar with one of these fields, jump ahead to the most relevant chapter. Along the way, keep the following guiding questions in mind: How can ML be used to optimize catalytic processes? What tools and methodologies can streamline material screening and synthesis?

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Wenbo Mu obtained a bachelor’s degree in science from the Department of Computer Science at Ohio State University, earning Summa Cum Laude honors. He obtained a master’s degree in Computer Science from the Department of Computer Science at the University of California, San Diego. He has coauthored 10 peer-reviewed publications.

Tiancheng Mu is a professor at Renmin University of China. His main research interests cover green chemistry, electrocatalysis, and chemical engineering. He serves as an associate editor and board member for over ten journals. He has coauthored more than 220 papers and 6 book chapters, and holds 12 patents.

Wenbo Mu obtained a bachelor’s degree in science from the Department of Computer Science at Ohio State University, earning Summa Cum Laude honors. He obtained a master’s degree in Computer Science from the Department of Computer Science at the University of California, San Diego. He has coauthore...

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