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Automated crystal structure analysis based on blackbox optimisation
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AI
DOI：10.1038/s41524-020-0330-9.png)
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摘要
En 中文
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.
Keyword:
UNION-OF-CRYSTALLOGRAPHY
POWDER DIFFRACTION DATA
REFINEMENT ROUND-ROBIN
X-RAY
COMBINATORIAL
ALGORITHM
COMMISSION
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期刊
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11.9
论文数:
2.4K
被引数:
1.7W
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