Bayesian optimization of chemical composition: A comprehensive framework and its application to RFe12 -type magnet compounds
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DOI: 10.1103/physrevmaterials.3.053807
Abstract: We propose a framework for optimization of the chemical composition of multinary compounds with the aid of machine learning. The scheme is based on first-principles calculation using the Korringa-Kohn-Rostoker method and the coherent potential approximation… read more here.
Keywords: optimization; chemical composition; magnet compounds; optimization chemical ... See more keywords