Fig. 1: Scheme of the BO-based optimal element discovery algorithm. | npj Computational Materials

Fig. 1: Scheme of the BO-based optimal element discovery algorithm.

From: Element mapping-based Bayesian optimization framework enabling direct materials design: a case study on NASICON-type cathode materials

Fig. 1

Discrete two-dimensional chemical space for exploring binary element combinations is transformed into continuous one through element mapping. Bayesian optimization is performed on the transformed chemical space. NMPF structures generated from the suggested element combination are evaluated based on the theoretical voltage profile. This process is iteratively repeated to discovery the optimal element combinations.

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