Fig. 2 Multifunctional structural optimization using model A.

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Fig. 2 Multifunctional structural optimization using model A. Multifunctional structural optimization using model A. (A) Maximum (triangle), minimum (inverse triangle), and average (circle) ZT of all the candidates for m = 0 to 10. Dashed lines show the linear fitting in 1 ≤ m ≤ 10. (B) Efficiency of the Bayesian optimization. NBayes/rand is the average number of calculations needed until, for the first time, a structure that belongs to the top k% of all the candidates is found with the Bayesian/random search. (C and D) Optimal geometrical structure for P/Rth and its electron/phonon band structure with that of the pristine GNR. The P- and Rth-optimal structures are GNRs with m = 4 and 7, respectively. Bold lines in the electron and phonon band structures show the edge state and the longitudinal acoustic band, respectively. For the electron band structure, the Fermi level is set to zero. Masaki Yamawaki et al. Sci Adv 2018;4:eaar4192 Copyright © 2018 The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works. Distributed under a Creative Commons Attribution NonCommercial License 4.0 (CC BY-NC).