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In the last years, lithium-ion batteries (LIBs) have become the most important energy storage system for consumer electronics, electric vehicles, and smart grids. A LIB is composed of several unit cells. Therefore, one of the most important factors that determine the performance of a LIB are the characteristics of the unit cell. The design of LIB cells is a challenging problem since it involves the evaluation of expensive black-box functions. These functions lack a closed-form expression and require long-running time simulations or expensive physical experiments for their evaluation. Recently, Bayesian optimization has emerged as a powerful gradient-free optimization methodology to solve optimization problems that involve the evaluation of expensive black-box functions. Bayesian optimization has two main components: a probabilistic surrogate model of the black-box function and an acquisition function that guides the optimization.

The design of better active materials for lithium-ion batteries (LIBs) is crucial to satisfy the increasing demand of high performance batteries for portable electronics and electric vehicles. Currently, the development of new active materials is driven by physical experimentation and the designer’s intuition and expertise. During the development process, the designer interprets the experimental data to decide the next composition of the active material to be tested. After several trial-and-error iterations of data analysis and testing, promising active materials are discovered but after long development times (months or even years) and the evaluation of a large number of experiments. Bayesian global optimization (BGO) is an appealing alternative for the design of active materials for LIBs. BGO is a gradient-free optimization methodology to solve design problems that involve expensive black-box functions. An example of a black-box function is the prediction of the cycle life of LIBs.