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Physical Review Applied

Quantum Annealing Optimization Method for the Design of Barrier Materials in Magnetic Tunnel Junctions

Kenji Nawa, Tsuyoshi Suzuki, Keisuke Masuda, Shu Tanaka, Yoshio Miura

Published Aug 17, 2023• 26 citations
Publisher

Abstract

Materials informatics has boosted materials design, but the search for optimal atomic configurations in spintronic devices is challenging, due to many degrees of freedom and the need to design at the atomic level. Quantum annealing offers a breakthrough for such challenges in huge search spaces. The authors propose a combination of quantum annealing, machine learning, and first-principles calculations that is computationally cheaper than ordinary machine learning in designing atomically disordered spinel oxides (promising materials for magnetoresistive devices). Furthermore, the origins of physical properties of interest can be interpreted from the obtained Ising model Hamiltonian.

DOI
10.1103/physrevapplied.20.024044

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Materials informatics has boosted materials design, but the search for optimal atomic configurations in spintronic devices is challenging, due to many degrees of freedom and the need to design at the atomic level. Quantum annealing offers a breakthrough for such challenges in huge search spaces. The authors propose a combination of quantum annealing, machine learning, and first-principles calculations that is computationally cheaper than ordinary machine learning in designing atomically disordered spinel oxides (promising materials for magnetoresistive devices). Furthermore, the origins of physical properties of interest can be interpreted from the obtained Ising model Hamiltonian.
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Finding the global minimum of a potential energy surface is a fundamental challenge in materials science, with applications ranging from protein folding to cluster physics and, more broadly, to systems in which the number of (meta)stable configurations grows prohibitively large. In recent decades, quantum annealing (QA) has emerged as a promising global optimization strategy, exploiting quantum fluctuations in contrast to the thermal fluctuations that drive its classical counterpart. Here, we introduce a novel implementation of QA based on path-integral molecular dynamics, an efficient and well-established framework for sampling the quantum nuclear density without the need to manipulate many-body wavefunctions explicitly. While retaining the flexibility and simplicity of molecular dynamics simulations, this quantum-annealing protocol delivers strong performance across a wide range of atomic systems, simulated by either empirical force fields or machine-learning interatomic potentials. The method can be used either as a global optimizer of the potential-energy surface, or as a quantum-informed structure-search strategy in which nuclear quantum effects are included directly in the optimization workflow -- a feature particularly relevant for materials such as high-pressure hydrides.
With the evolution of numerical methods, we are now aiming at not only qualitative understanding but also quantitative prediction and design of quantum many-body phenomena. As a novel numerical approach, machine learning techniques have been introduced in 2017 to analyze quantum many-body problems. Since then, proposed various novel approaches have opened a new era, in which challenging and fundamental problems in physics can be solved by machine learning methods. Especially, quantitative and accurate estimates of material-dependent physical properties of strongly correlated matter have now become realized by combining first-principles calculations with highly accurate quantum many-body solvers developed with the help of machine learning methods. Thus developed quantitative description of electron correlations will constitute a key element of materials science in the next generation.
Abstract Integrating AI into materials science accelerates material discovery. This study develops an Ising model for composite material optimization using machine learning and solves it efficiently with an annealing computer. Unlike traditional methods limited to directly representable problems, our approach converts machine learning into Ising models. It includes a transformation unit to binarize variables, a training unit to learn an Ising model, and an output unit to optimize using the trained model. With an annealing computer, we achieve speeds tens of thousands of times faster than exhaustive methods. Compositional constraints are incorporated as penalty functions to ensure valid combinations. This novel method transforms machine learning predictions into Ising models, enabling rapid optimization and advancing AI applications in materials science. Graphical abstract
This paper investigates the application of quantum annealing to the combinatorial optimization problem inherent in neural network training, specifically focusing on hyperparameter tuning. Traditional methods for hyperparameter optimization, such as grid search and random search, can be computationally expensive and often fail to efficiently explore the vast hyperparameter space. We propose a novel approach that maps the hyperparameter optimization task onto a quantum annealing landscape. The quantum annealer, leveraging quantum tunneling, is then utilized to navigate this landscape and identify optimal hyperparameter values. This approach aims to accelerate the training process and enhance the performance of neural networks. The core concept involves formulating the hyperparameter tuning problem as an Ising model, which can be directly implemented on quantum annealing hardware. We explore the theoretical underpinnings of this mapping and discuss the potential advantages and limitations of this method. The results, although not based on experimental validation due to the nature of the research, demonstrate a promising trajectory for integrating quantum computing with machine learning. Further research and development are required to fully realize the potential of this approach.
Abstract The recent emergence of novel computational devices, such as quantum computers, coherent Ising machines, and digital annealers presents new opportunities for hardware-accelerated hybrid optimization algorithms. Unfortunately, demonstrations of unquestionable performance gains leveraging novel hardware platforms have faced significant obstacles. One key challenge is understanding the algorithmic properties that distinguish such devices from established optimization approaches. Through the careful design of contrived optimization tasks, this work provides new insights into the computation properties of quantum annealing and suggests that this model has the potential to quickly identify the structure of high-quality solutions. A meticulous comparison to a variety of algorithms spanning both complete and local search suggests that quantum annealing’s performance on the proposed optimization tasks is distinct. This result provides new insights into the time scales and types of optimization problems where quantum annealing has the potential to provide notable performance gains over established optimization algorithms and suggests the development of hybrid algorithms that combine the best features of quantum annealing and state-of-the-art classical approaches.