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. 2017 Jul 20;18(1):498–503. doi: 10.1080/14686996.2017.1344083

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© 2017 The Author(s). Published by Informa UK Limited, trading as Taylor & Francis Group

This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Figure 4. — Comparison between MDTS and Bayesian optimization (BO) in finding the structure with minimum and maximum thermal conductance. (a) Design time for choosing a candidate structure against the number of atoms in the interfacial structure N. The time for BO grows exponentially as N increases. Results averaged over 10 runs, each for 30 solutions. (b) The fraction of optimal structure discovery (i.e. success rate) for both minimum and maximum thermal conductance in 100 runs against the number of thermal conductance calculations. The number of atoms is 16 (). BO takes fewer calculations to find the optimal structure. (c) Optimal observed thermal conductance (minimum and maximum) against total computational time including both design and simulation time (). The result is averaged over 10 runs. Here, the efficiency of the two methods is comparable. For , BO was more efficient and MDTS was more efficient for .

Inline graphic — Comparison between MDTS and Bayesian optimization (BO) in finding the structure with minimum and maximum thermal conductance. (a) Design time for choosing a candidate structure against the number of atoms in the interfacial structure N. The time for BO grows exponentially as N increases. Results averaged over 10 runs, each for 30 solutions. (b) The fraction of optimal structure discovery (i.e. success rate) for both minimum and maximum thermal conductance in 100 runs against the number of thermal conductance calculations. The number of atoms is 16 (). BO takes fewer calculations to find the optimal structure. (c) Optimal observed thermal conductance (minimum and maximum) against total computational time including both design and simulation time (). The result is averaged over 10 runs. Here, the efficiency of the two methods is comparable. For , BO was more efficient and MDTS was more efficient for .