Electrochemoinformatics as an Emerging Scientific Field for Designing Materials and Electrochemical Energy Storage and Conversion Devices—An Application in Battery Science and Technology

Abstract Electrochemical processes underlie the functioning of electrochemical devices for energy storage and conversion. In this paper, electrochemoinformatics is defined as a scientific discipline, a part of computational electrochemistry, dealing with the application of information technologies, specifically data science, machine learning (ML), and artificial intelligence, to solve problems related to electrochemical processes, including the development of materials and electrochemical devices. Electrochemoinformatics is closely related to chemoinformatics and materials informatics and relies on the technologies they use. The definitions and the basics of chemoinformatics and materials informatics are reviewed with an emphasis on the role of data science, data representation, the use of ML methods, and molecular and material descriptors. The third constituent part of electrochemoinformatics is full‐cell informatics, which deals with the performance and design of whole electrochemical devices. The article focuses on the use of electrochemoinformatics in battery science and technology (battery informatics), including the development of electrolyte and electrode materials, battery performance monitoring, modeling, and design. The scope and the main challenges facing electrochemoinformatics are discussed.