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Author

Tatoshi Yonemori

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Preprint Sep 2026

Weisfeiler-Lehman subtree encoding for Bayesian optimization of atomic configurations

The Weisfeiler-Lehman (WL) subtree kernel, which views configurations as element-labeled graphs and measures their similarity by how many local structural patterns they share, is introduced into Bayesian-optimization-based configuration search.

Akira Kusaba, Tatoshi Yonemori, Tetsuji Kuboyama et al. · 0 citations

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