Finding optimal pathways in chemical reaction networks is essential for elucidating and designing chemical processes, with significant applications such as synthesis planning and metabolic pathway analysis. Such a chemical pathway-finding problem can be formulated as a constrained combinatorial optimization problem, aiming to find an optimal combination of chemical reactions connecting starting materials to target materials in a given network. Due to combinatorial explosion, the computation time required to find an optimal pathway increases exponentially with the network size. Ising machines, including quantum and simulated annealing devices, are promising novel computers dedicated to such hard combinatorial optimization. However, to the best of our knowledge, there has yet to be an attempt to apply Ising machines to chemical pathway-finding problems. In this article, we present the Ising/quantum computing application for chemical pathway-finding problems. The Ising model, translated from a chemical pathway-finding problem, involves several types of penalty terms for violating constraints. It is not obvious how to set appropriate penalty strengths of different types. To address this challenge, we employ Bayesian optimization for parameter tuning. Furthermore, we introduce a technique that enhances tuning performance by grouping penalty terms according to the underlying problem structure. The performance evaluation and analysis of the proposed algorithm were conducted using a D-Wave Advantage system and simulated annealing. The benchmark results reveal challenges in finding exact optimal pathways. Concurrently, the results indicate the feasibility of finding approximate optimal pathways, provided that a certain degree of relative error in cost value is acceptable. Published by the American Physical Society 2024
Finding optimal pathways in chemical reaction networks is essential for elucidating and designing chemical processes, with significant applications such as synthesis planning and metabolic pathway analysis. Such a chemical pathway-finding problem can be formulated as a constrained combinatorial optimization problem, aiming to find an optimal combination of chemical reactions connecting starting materials to target materials in a given network. Due to combinatorial explosion, the computation time required to find an optimal pathway increases exponentially with the network size. Ising machines, including quantum and simulated annealing devices, are promising novel computers dedicated to such hard combinatorial optimization. However, to the best of our knowledge, there has yet to be an attempt to apply Ising machines to chemical pathway-finding problems. In this article, we present the Ising/quantum computing application for chemical pathway-finding problems. The Ising model, translated from a chemical pathway-finding problem, involves several types of penalty terms for violating constraints. It is not obvious how to set appropriate penalty strengths of different types. To address this challenge, we employ Bayesian optimization for parameter tuning. Furthermore, we introduce a technique that enhances tuning performance by grouping penalty terms according to the underlying problem structure. The performance evaluation and analysis of the proposed algorithm were conducted using a D-Wave Advantage system and simulated annealing. The benchmark results reveal challenges in finding exact optimal pathways. Concurrently, the results indicate the feasibility of finding approximate optimal pathways, provided that a certain degree of relative error in cost value is acceptable. Published by the American Physical Society 2024
Conceptual process design is a crucial aspect of chemical engineering that involves process synthesis. Mixed-integer nonlinear programming is a powerful framework for modeling such design problems by combining discrete and continuous variables; however, the combinatorial complexity of discrete choices, coupled with nonlinearities, presents challenging monolithic problems. Using decomposition, discrete subproblems can potentially benefit from Ising solvers, while simulators and nonlinear solvers offer powerful tools for handling nonlinearities. This work aims to: evaluate use of Ising-based solvers for discrete optimization and holistic process optimization through two case studies: an ionic liquid selection and its process design, and a more complex problem of drug manufacturing process optimization. The discrete subproblem is formulated as an integer program or quadratic unconstrained binary optimization and solved using a commercial classical or Ising solvers such as simulated annealing (SA), quantum annealing (QA), and entropy computing (EC) respectively. The commercial classical solver had the shortest runtime, whereas EC took the longest, followed by QA and SA, in reaching feasible and optimal solutions. The heuristics identified all or most feasible solutions in a single run, demonstrating advantages in solution diversity and efficient and broad exploration of the solution space over the classical solver, while the classical solver provides an optimality guarantee and rapid convergence speed. In process design, where insights of alternative designs and cost comparisons are more valuable than an optimal solution, heuristics offer a better-suited decision-making strategy. The comparative analysis highlights the strengths of each method and underscores the potential of this heterogeneous computing approach that leverages different methods to address practical optimization problems.
This paper investigates the application of quantum annealing to address the challenges of combinatorial optimization within large-scale network routing. Traditional classical algorithms frequently encounter significant computational bottlenecks when attempting to determine optimal routes across complex networks, often failing to scale effectively with increasing network size and complexity. Quantum annealing offers a potentially transformative approach by leveraging quantum mechanical effects to explore solution spaces more efficiently. This work outlines a methodology for mapping network routing problems – characterized by a vast number of possible routes – onto the quantum annealing hardware. We present a model for representing the problem, formulating it as an Ising model, and then detail the annealing process. The core claim is that quantum annealing can provide a viable solution for optimizing network routes, particularly in scenarios where classical methods are computationally intractable. We explore the underlying principles of quantum annealing, focusing on its ability to escape local minima and achieve a lower energy state, representing the optimal solution. The research aims to demonstrate the feasibility and potential advantages of employing quantum annealing in practical network routing applications, paving the way for more efficient and robust network designs.
Combinatorial problems such as combinatorial optimization and constraint satisfaction problems arise in decision-making across various fields of science and technology. In real-world applications, when multiple optimal or constraint-satisfying solutions exist, enumerating all these solutions is often desirable, as it provides flexibility in decision-making. However, combinatorial problems and their enumeration versions pose significant computational challenges due to combinatorial explosion. To address these challenges, we propose enumeration algorithms for combinatorial optimization and constraint satisfaction problems using Ising machines. Ising machines are specialized devices designed to efficiently solve combinatorial problems by exploring the energy landscape of an Ising model. Ising machines typically sample lower-energy solutions with higher probability. Our enumeration algorithms repeatedly perform such sampling to collect all desirable solutions. The crux of the proposed algorithms lies in their stopping criteria for sampling-based energy landscape exploration, which are derived from probability theory. In particular, the proposed algorithms have theoretical guarantees that the failure probability of enumeration is bounded above by a user-specified value, provided that lower-cost solutions are sampled more frequently and equal-cost solutions are sampled with equal probability. Many physics-based Ising machines are expected to (approximately) satisfy these conditions. As a demonstration, we applied our algorithm using simulated annealing to maximum clique enumeration on random graphs. We found that our algorithm enumerates all maximum cliques in large, dense graphs faster than a conventional branch-and-bound algorithm specifically designed for maximum clique enumeration. These findings underscore the effectiveness and potential of our proposed approach.
Constrained combinatorial optimization problems, which are ubiquitous in industry, can be solved by quantum algorithms such as quantum annealing (QA) and the quantum approximate optimization algorithm (QAOA). In these quantum algorithms, constraints are typically implemented with quadratic penalty functions. This penalty method can introduce large energy scales and make interaction graphs much more dense. These effects can result in worse performance of quantum optimization, particularly on near-term devices that have sparse hardware graphs and other physical limitations. In this work, we consider linear Ising penalty functions, which are applied with local fields in the Ising model, as an alternative method for implementing constraints that makes more efficient use of physical resources. We study the behavior of the penalty method in the context of quantum optimization for customer data science problems. Our theoretical analysis and numerical simulations of QA and the QAOA indicate that this penalty method can lead to better performance in quantum optimization than the quadratic method. However, the linear Ising penalty method is not suitable for all problems as it cannot always exactly implement the desired constraint. In cases where the linear method is not successful in implementing all constraints, we propose that schemes involving both quadratic and linear Ising penalties can be effective. Published by the American Physical Society 2024
A combinatorial optimization problem is a problem finding an optimal combination of variables that maximizes or minimizes an objective function while satisfying given constraints. Such problems arise in various fields, including transportation and communication. Many combinatorial optimization problems are NP-hard, meaning that the number of possible combinations grows exponentially as the number of variables increases. As a result, it is often difficult to solve large-scale combinatorial optimization problems for conventional classical computers. Recently, Ising machines, including quantum annealers, have gained attention as a promising architecture for efficiently solving combinatorial optimization problems. One real-world example of a combinatorial optimization problem isuniversity course selection. Many students manually choose their courses, but this process is time consuming and labor intensive due to the large number of available options. To address this, in this paper, we formulate course selection as a combinatorial optimization problem, which we define as a Personalized Course Selection Problem (PCSP). To solve it efficiently, we use an Ising machine, a specialized computer designed for combinatorial optimization. We propose a Quadratic Unconstrained Binary Optimization (QUBO) formulation for solving PCSP and solve the problem with an Ising machine. Experimental evaluations demonstrate that, for the largest instance tested, the proposed method solves the problem 20X times faster than the conventional simulated annealing while achieving the same total course cost.
This research is concerned with an annealing processor for efficiently solving a combinatorial optimization problem.\nIn order to realize a smart society, optimization of people and thingssuch as transportation networks, power networks, human resource allocationand routes is indispensable. Many of these problems are called combinatorial optimization problems and are known as very important problems in modern society. However, it is known that the combinatorial optimization problem is NP-hard and it is difficult to efficiently solve it with a conventional Neumann computer.\nIn recent years, the miniaturization of the process of manufacturing computer chips is approaching the physical limit. Therefore, especially in the solution by the full search, the improvement in speed due to the calculation speed of the computer cannot be expected. From such a background, dedicated hardware capable of solving a combination optimization problem at high speed and with low power consumption has been attracting attention.\nThe annealing processor is a general-purpose combination optimization solver that utilizes the property that the ground state of the optimization problem expressed by using the Ising model and the optimal solution of the combination optimization problem match. The Ising model is a ferromagnetic model in statistical physics expressed by spins having an upward and downward state, spin-spin interactions occurring between the spins, and an external magnetic field acting on each spin. The Ising model can express a combinatorial optimization problem by expressing a control target and a cost using these parameters. The annealing processor updates the spin state while slowly lowering the temperature parameters based on simulated annealing,which is an optimization method learned from natural phenomena generally called annealing. Eventually, the spin will reach the ground state with a high probability and obtain the optimal solution.\nAnnealing processors are classified into two types, the nearest neighbor type and the fully connected type, depending on the shape of the Ising model simulated on the hardware. In the nearest neighbor type, the coupling between spins is limited to only between adjacent spins, and in the full coupling type, coupling exists between arbitrary spins. The nearest neighbor type realizes high parallel processing by reducing the data spin required by simulated annealing by reducing the proximity spin. In addition, since data transfer is limited to adjacent spins, the scalability is high. However, since the spin-to-spin interaction is sparse, there is a problem that the class of combinatorial optimization problems that can be dealt with is limited, or that the problem requires deformation processing to match the Ising model of hardware. The fully connected type can solve any class of problems as long as the number of spins permits, however it requires connections between arbitrary spins.Therefore, scalability is low. Because there there is a dependency on all spins,the number of spins that can be updated at one time is always limited to only one regardless of the total number of spins. Therefore, it takes time to converge to the ground state.\nIn this research, we propose a method of increasing the number of spins for this annealing processor by using (1) a spatially-expanded time-division processing mechanism architecture based on a loosely-coupled type, (2) An algorithm for applying a fully coupled Ising network to a more complex Ising network using the nearest neighbor Ising network and an annealing method that can be updated in parallel, (3)We conducted a study on the architecture of a fully coupled annealing processor for parallel updating annealing.\nAs described above, the research described in this paper contributes to the improvement of the efficiency of the annealing processor for solving the large-scale combinatorial optimization problem from both the fundamental algorithm and the hardware architecture. I hope that this research will solve the combinatorial optimization problem that is expected to increase in demand in the future and contribute to the development of human society.