Quantum-inspired genetic algorithm for designing planar multilayer photonic structure

IF 9.4 1区 材料科学 Q1 CHEMISTRY, PHYSICAL npj Computational Materials Pub Date : 2024-11-13 DOI:10.1038/s41524-024-01438-9
Zhihao Xu, Wenjie Shang, Seongmin Kim, Alexandria Bobbitt, Eungkyu Lee, Tengfei Luo
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Abstract

Quantum algorithms are emerging tools in the design of functional materials due to their powerful solution space search capability. How to balance the high price of quantum computing resources and the growing computing needs has become an urgent problem to be solved. We propose a novel optimization strategy based on an active learning scheme that combines the Quantum-inspired Genetic Algorithm (QGA) with machine learning surrogate model regression. Using Random Forests as the surrogate model circumvents the time-consuming physical modeling or experiments, thereby improving the optimization efficiency. QGA, a genetic algorithm embedded with quantum mechanics, combines the advantages of quantum computing and genetic algorithms, enabling faster and more robust convergence to the optimum. Using the design of planar multilayer photonic structures for transparent radiative cooling as a testbed, we show superiority of our algorithm over the classical genetic algorithm (CGA). Additionally, we show the precision advantage of the Random Forest (RF) model as a flexible surrogate model, which relaxes the constraints on the type of surrogate model that can be used in other quantum computing optimization algorithms (e.g., quantum annealing needs Ising model as a surrogate).

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设计平面多层光子结构的量子启发遗传算法
量子算法具有强大的解空间搜索能力,是功能材料设计领域的新兴工具。如何平衡量子计算资源的高昂价格和日益增长的计算需求已成为亟待解决的问题。我们提出了一种基于主动学习方案的新型优化策略,将量子启发遗传算法(QGA)与机器学习代理模型回归相结合。使用随机森林作为代用模型可以避免耗时的物理建模或实验,从而提高优化效率。QGA 是一种嵌入量子力学的遗传算法,它结合了量子计算和遗传算法的优势,能够更快、更稳健地收敛到最优值。以设计用于透明辐射冷却的平面多层光子结构为试验平台,我们展示了我们的算法优于经典遗传算法(CGA)。此外,我们还展示了随机森林(RF)模型作为灵活代用模型的精度优势,这放宽了对其他量子计算优化算法中可使用的代用模型类型的限制(例如,量子退火需要伊辛模型作为代用模型)。
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来源期刊
npj Computational Materials
npj Computational Materials Mathematics-Modeling and Simulation
CiteScore
15.30
自引率
5.20%
发文量
229
审稿时长
6 weeks
期刊介绍: npj Computational Materials is a high-quality open access journal from Nature Research that publishes research papers applying computational approaches for the design of new materials and enhancing our understanding of existing ones. The journal also welcomes papers on new computational techniques and the refinement of current approaches that support these aims, as well as experimental papers that complement computational findings. Some key features of npj Computational Materials include a 2-year impact factor of 12.241 (2021), article downloads of 1,138,590 (2021), and a fast turnaround time of 11 days from submission to the first editorial decision. The journal is indexed in various databases and services, including Chemical Abstracts Service (ACS), Astrophysics Data System (ADS), Current Contents/Physical, Chemical and Earth Sciences, Journal Citation Reports/Science Edition, SCOPUS, EI Compendex, INSPEC, Google Scholar, SCImago, DOAJ, CNKI, and Science Citation Index Expanded (SCIE), among others.
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