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cond-mat.mtrl-sci2026
Weisfeiler-Lehman subtree encoding for Bayesian optimization of atomic configurations
Akira Kusaba, Tatoshi Yonemori, Tetsuji Kuboyama +1
The efficiency of Bayesian optimization (BO) of atomic configurations depends strongly on how configurations are encoded. We introduce the Weisfeiler-Lehman (WL) subtree kernel, wh…
cond-mat.mtrl-sci2026
Tiling decomposition multiplicity predicts stability of GaN(0001) surface reconstructions
Tetsuji Kuboyama, Akira Kusaba, Karol Kawka +1
The stable adatom configurations of a semiconductor surface have traditionally been sought by sampling: density functional theory (DFT) energies steer a heuristic or Bayesian searc…