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Weisfeiler-Lehman subtree encoding for Bayesian optimization of atomic configurations

Kusaba, Akira et al.
arXiv (All) · Papers
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materials-science
The efficiency of Bayesian optimization (BO) of atomic configurations depends strongly on how configurations are encoded. We introduce the Weisfeiler-Lehman (WL) subtree kernel, which views configurations as element-labeled graphs and measures their similarity by how many local structural patterns t
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