In the present study,we show that time-consuming manual tuning of parameters in the Rietveld method,one of the most frequently used crystal structure analysis methods in materials science,can be automated by consideri...In the present study,we show that time-consuming manual tuning of parameters in the Rietveld method,one of the most frequently used crystal structure analysis methods in materials science,can be automated by considering the entire trial-and-error process as a blackbox optimisation problem.The automation is successfully achieved using Bayesian optimisation,which outperforms both a human expert and an expert-system type automation despite the absence of expertise.This approach stabilises the analysis quality by eliminating human-origin variance and bias,and can be applied to various analysis methods in other areas which also suffer from similar tiresome and unsystematic manual tuning of extrinsic parameters and human-origin variance and bias.展开更多
基金This work is partly supported by JST-Mirai Program,Grant Number JPMJMI19G1K.O.and T.H.are partly supported by the Elements Strategy Initiative Center for Magnetic Materials(ESICMM),Grant Number 12016013,through the Ministry of Education,Culture,Sports,Science and Technology(MEXT)+1 种基金Y.S.is supported by the Japan Science and Technology Agency(JST),ACT-I,grant number JPMJPR18UEK.S.has received funding from the European Union’s Horizon 2020 Research and Innovation Programme under the Marie Skłodowska-Curie grant agreement No.701647.
文摘In the present study,we show that time-consuming manual tuning of parameters in the Rietveld method,one of the most frequently used crystal structure analysis methods in materials science,can be automated by considering the entire trial-and-error process as a blackbox optimisation problem.The automation is successfully achieved using Bayesian optimisation,which outperforms both a human expert and an expert-system type automation despite the absence of expertise.This approach stabilises the analysis quality by eliminating human-origin variance and bias,and can be applied to various analysis methods in other areas which also suffer from similar tiresome and unsystematic manual tuning of extrinsic parameters and human-origin variance and bias.
