National Institute for Materials Science, Japan
Materials Design by Black-box Optimization with Quantum Annealer
Abstract: Materials design can be treated by black-box optimization in the space of candidate materials. Various black-box optimization algorithms have been developed, and many successful applications have been reported in materials science. However, the difficulty of this problem grows exponentially in the number of variables, that is, combinatorial explosion of candidate materials. Thus, designing complex materials is often beyond the ability of classical algorithms. To overcome the difficulty by combinatorial explosion, we develop new black-box algorithm using quantum annealer. Our algorithm consists of three parts: regression for a target property by factorization machine, selection of candidate materials based on the regression results by quantum annealer, and property evaluations by simulations or experiments. As a demonstration, our method is used to design complex structures of wavelength selective radiators showing much better concordance with the thermal atmospheric transparency window.
Ryo Tamura is Senior Researcher at International Center for Materials Nanoarchitectonics (WPI-MANA), National Institute for Materials Science (NIMS) and Lecturer at the Graduate School of Frontier Sciences, The University of Tokyo. He has completed his PhD from The University of Tokyo in 2012. He is also Project Manager of MITOU target program at Information-technology Promotion Agency (IPA). His research interest includes materials informatics, physics, and quantum annealing.