Factorization Machine‐Based Active Learning for Functional Materials Design with Optimal Initial Data

Low-density parity-check (LDPC) codes have previously been considered as combinatorial optimization problems (COPs) in respect to its decoding. However, after defining it as such, none have gone so far as to convert the LDPC code into a quadratic unconstrained binary optimization (QUBO) problem. Thus, a new method is created: one that converts the LDPC code to a QUBO problem, inputs the QUBO problem into Ising machines (computers based on the Ising model that are designed to solve the QUBO problem), obtains the QUBO solution and converts it to a LDPC solution. By utilizing an actual Ising machine, LDPC solutions with code length of 256-bits have been obtained with an accuracy of 93.9% by average annealing time 214.0ms. The benefit of this newfound methodology goes beyond its theoretical imprint of obtaining LDPC solutions more accurately. It has only been a few years since the Ising machine has been developed. Therefore, in formulating this method, one expands the currently scope of studies involving Ising machines, helping current and future researchers unlock its full range of capabilities and possibilities.

Traffic congestion is one of the major issues in urban areas, particularly when traffic loads exceed the road’s capacity, resulting in higher petrol consumption and carbon emissions as well as delays and stress for road users. In Asia, the traffic situation can be further deteriorated by road sharing of scooters. How to control the traffic flow to mitigate the congestion has been one of the central issues in transportation research. In this study, we employ a quantum annealing approach to optimize the traffic signals control at a real-life intersection with mixed traffic flows of vehicles and scooters. Considering traffic flow is a continuous and emerging phenomenon, we used quadratic unconstrained binary optimization (QUBO) formalism for traffic optimization, which has a natural equivalence to the Ising model and can be solved efficiently on the quantum annealers, quantum computers or digital annealers. In this article, we first applied the QUBO traffic optimization to artificially generated traffic for a simple intersection, and then we used real-time traffic data to simulate a real "Dongda-Keyuan" intersection with dedicated cars and scooter lanes, as well as mixed scooter and car lanes. We introduced two types of traffic light control systems for traffic optimization: C-QUBO and QUBO. Our rigorous QUBO optimizations show that C-QUBO and QUBO outperform the commonly used fixed cycle method, with QUBO outperforming C-QUBO in some instances. It has been found that QUBO optimization significantly relieves traffic congestion for the unbalanced traffic volume. Furthermore, we found that dynamic changes in traffic light signal duration greatly reduce traffic congestion.

Quadratic unconstrained binary optimization (QUBO) has gained popularity over the past ten years both for the wide range of problems that can be expressed in this form and for its compatibility with many quantum computing architectures. More recently, quantum annealers have advanced to the point where the scaling of qubits makes real-world applications increasingly feasible; however, current architectures remain restricted to solving quadratic unconstrained binary optimization problems, which can represent at most two-body interactions. Here we systematically examine the shortcomings of the QUBO framework and modern quantum annealers through the lens of the high-dimensional, exponentially scaling problem of RNA structure prediction, and find results that are generalizable to QUBO formalisms writ large. We find that using the QUBO framework to predict RNA structures results in poor accuracy, which becomes worse as system size scales. We determine that the fundamental constraint of two-body interactions prevents emergent correlations in the system, which are crucial to accurate structure prediction. Furthermore, we highlight that explicit, higher-order, empirical terms that are needed to improve structure prediction are incompatible with a QUBO framework. Finally, we show that our energy landscape has many deep local minima, which lead to local minima trapping and prevent permutation invariance. The relevance of these findings to other applications of QUBO, and therefore to modern quantum annealers more broadly, are discussed, with our work providing the first explicit explanation of why these formalisms have failed and will continue to fail in high-dimensional systems with similar constraints.

With the recent advancements in the field of combinatorial optimization, QUBO (quadratic unconstrained binary optimization) has become a topic of intense interest, as a problem format acceptable to several hardware heuristics such as quantum and digital annealers. Accordingly, transforming hard mathematical problems into QUBO problems is of particular importance. In this paper, we restate three problems in NP-complete and NP-hard classes as QUBO problems with proofs of equivalence. Our problems of interest are the numerical three-dimensional matching problem, the monochromatic triangle problem and the optimum facility location problem. Furthermore, we comment on the feasibility of these formulations on sophisticated QUBO solving platforms.

Combinatorial problems pose significant challenges, especially for large-scale instances. A promising approach to addressing these challenges involves quadratic unconstrained binary optimization (QUBO) models, a key framework in quantum computing. QUBO formulations require tailored approaches owing to their unique characteristics and the hardware constraints of quantum systems. This paper focuses on the QUBO formulations of the Hamiltonian cycle problem (HCP). We analyse three QUBO formulations for the HCP, including two inspired by Lagrangian relaxation techniques, where penalties may result in negative costs for certain solutions but are balanced within the model. A preprocessing methodology is also introduced. To evaluate these models, we employ D-Wave quantum annealers, which feature a fixed qubit topology and impose strict resource constraints. The mapping of QUBOs on to this architecture highlights the importance of efficient model design. Through experimental studies, we analyse the performance of the proposed QUBOs with and without preprocessing. This article is part of the theme issue 'Quantum theory and topology in models of decision making (Part 2)'.

Current hardware limitations restrict the potential when solving quadratic unconstrained binary optimization (QUBO) problems via the quantum approximate optimization algorithm (QAOA) or quantum annealing (QA). Thus, we consider training neural networks in this context. We first discuss QUBO problems that originate from translated instances of the traveling salesman problem (TSP): Analyzing this representation via autoencoders shows that there is way more information included than necessary to solve the original TSP. Then we show that neural networks can be used to solve TSP instances from both QUBO input and autoencoders' hidden state representation. We finally generalize the approach and successfully train neural networks to solve arbitrary QUBO problems, sketching means to use neuromorphic hardware as a simulator or an additional co-processor for quantum computing.

Quadratic unconstrained binary optimization (QUBO) is a classic NP-hard problem with an enormous number of applications. Local search strategy (LSS) is one of the most fundamental algorithmic concepts and has been successfully applied to a wide range of hard combinatorial optimization problems. One LSS that has gained the attention of researchers is the r-flip (also known as r-Opt) strategy. Given a binary solution with n variables, the r-flip strategy “flips” r binary variables to obtain a new solution if the changes improve the objective function. The main purpose of this paper is to develop several results for the implementation of r-flip moves in QUBO, including a necessary and sufficient condition that when a 1-flip search reaches local optimality, the number of candidates for implementation of the r-flip moves can be reduced significantly. The results of the substantial computational experiments are reported to compare an r-flip strategy-embedded algorithm and a multiple start tabu search algorithm on a set of benchmark instances and three very-large-scale QUBO instances. The r-flip strategy implemented within the algorithm makes the algorithm very efficient, leading to very high-quality solutions within a short CPU time.

We propose a new kernel that quantifies success for the task of computing a core-periphery partition for an undirected network. Finding the associated optimal partitioning may be expressed in the form of a quadratic unconstrained binary optimization (QUBO) problem, to which a state-of-the-art quantum annealer may be applied. We therefore make use of the new objective function to (a) judge the performance of a quantum annealer, and (b) compare this approach with existing heuristic core-periphery partitioning methods. The quantum annealing is performed on a commercially available D-Wave machine. The QUBO problem involves a full matrix even when the underlying network is sparse. Hence, we develop and test a sparsified version of the original QUBO which increases the available problem dimension for the quantum annealer. Results are provided on both synthetic and real data sets, and we conclude that the QUBO/quantum annealing approach offers benefits in terms of optimizing this new quantity of interest.

The Ising model is defined by an objective function using a quadratic formula of qubit variables. The problem of an Ising model aims to determine the qubit values of the variables that minimize the objective function, and many optimization problems can be reduced to this problem. In this paper, we focus on optimization problems related to permutations, where the goal is to find the optimal permutation out of the n! possible permutations of n elements. To represent these problems as Ising models, a commonly employed approach is to use a kernel that applies one-hot encoding to find any one of the n! permutations as the optimal solution. However, this kernel contains a large number of quadratic terms and high absolute coefficient values. The main contribution of this paper is the introduction of a novel permutation encoding technique called the dual-matrix domain wall, which significantly reduces the number of quadratic terms and the maximum absolute coefficient values in the kernel. Surprisingly, our dual-matrix domain-wall encoding reduces the quadratic term count and maximum absolute coefficient values from n3−n2 and 2n−4 to 6n2−12n+4 and 2, respectively. We also demonstrate the applicability of our encoding technique to partial permutations and Quadratic Unconstrained Binary Optimization (QUBO) models. Furthermore, we discuss a family of permutation problems that can be efficiently implemented using Ising/QUBO models with our dual-matrix domain-wall encoding.

Recent studies on quantum computing algorithms focus on excavating features of quantum computers which have potential for contributing to computational model enhancements.Among various approaches, quantum annealing methods effectively parallelize quadratic unconstrained binary optimization (QUBO) formulations of systems of linear equations.In this paper, we simplify these formulations by exploiting congruence of real symmetric matrices to diagonal matrices.We further exhibit computational merits of the proposed QUBO models, which can outperform classical algorithms such as QR and SVD decomposition.

Quantum Annealing is an algorithm for solving instances of quadratic unconstrained binary optimization (QUBO) that is implemented in hardware utilizing quantum effects to quickly find approximate solutions. However, QUBO can obviously also be solved by any classical optimization technique, for which various implementations exist. The UQ platform provides a unified interface to various means of solving QUBO that allows for a seamless switch between classical and quantum methods while implementing features such as load and user management.

Solving combinatorial optimization problems of the kind that can be codified by quadratic unconstrained binary optimization (QUBO) is a promising application of quantum computation. Some problems of this class suitable for practical applications such as the traveling salesman problem (TSP), the bin packing problem (BPP), or the knapsack problem (KP) have inequality constraints that require a particular cost function encoding. The common approach is the use of slack variables to represent the inequality constraints in the cost function. However, the use of slack variables considerably increases the number of qubits and operations required to solve these problems using quantum devices. In this work, we present an alternative method that does not require extra slack variables and consists of using an unbalanced penalization function to represent the inequality constraints in the QUBO. This function is characterized by larger penalization when the inequality constraint is not achieved than when it is. We evaluate our approach on the TSP, BPP, and KP, successfully encoding the optimal solution of the original optimization problem near the ground state cost Hamiltonian. Additionally, we employ D-Wave Advantage and D-Wave hybrid solvers to solve the BPP, surpassing the performance of the slack variables approach by achieving solutions for up to 29 items, whereas the slack variables approach only handles up to 11 items. This new approach can be used to solve combinatorial problems with inequality constraints with a reduced number of resources compared to the slack variables approach using quantum annealing or variational quantum algorithms.

Quantum annealing is a model for quantum computing that is aimed at solving hard optimization problems by representing them as quadratic unconstrained binary optimization (QUBO) problems. Although many NP-hard problems can easily be formulated as binary-variable problems with a quadratic objective function, such formulations typically also include constraints, which are not allowed in a QUBO. Hence, such constraints are usually incorporated in the objective function as additive penalty terms. While there is substantial previous work on implementing linear equality constraints, the case of inequality constraints has not much been studied. In this paper, we propose a new approach for formulating and embedding inequality constraints as penalties and describe early implementation results.

Recently, inspired by quantum annealing, many solvers specialized for unconstrained binary quadratic programming problems have been developed. For further improvement and application of these solvers, it is important to clarify the differences in their performance for various types of problems. In this study, the performance of four quadratic unconstrained binary optimization problem solvers, namely D-Wave Hybrid Solver Service (HSS), Toshiba Simulated Bifurcation Machine (SBM), Fujitsu Digital Annealer (DA), and simulated annealing on a personal computer, was benchmarked. The problems used for benchmarking were instances of real problems in MQLib, instances of the SAT-UNSAT phase transition point of random not-all-equal 3-SAT (NAE 3-SAT), and the Ising spin glass Sherrington-Kirkpatrick (SK) model. Concerning MQLib instances, the HSS performance ranked first; for NAE 3-SAT, DA performance ranked first; and regarding the SK model, SBM performance ranked first. These results may help understand the strengths and weaknesses of these solvers.

This paper explores possible implementations of a quantum annealing-based algorithm, in the Quadratic unconstrained binary optimization method (QUBO) form, to solve the thermo-fluid dynamics problem associated with the design of critical components of aircraft environmental control systems, namely compact heat exchangers and ejectors (also known as jet pumps), used on rotary- or fixed- winged aircrafts environmental control system to mix two fluids and exchange thermal energy. The purpose of this paper is to introduce the implementation of the QUBO model based on compact heat exchangers lumped model and the SAE 1168–6 ejector design procedure, with the formalization of the mathematical problem and the comparison of results obtained with experimental tests, classical resolution approaches and the quantum optimized code, showing how the QUBO approach is an effective and efficient tools for design engineers tasked to design and validate equipment parameters.We start with a simple two-phase flow within a single-pass mini-channel heat exchanger, describing the mathematical formulation of the problem followed by a simplified implementation of the proposed quantum approaches, highlighting the main procedures of the calculation as well as the practical implications, advantages and disadvantages of the proposed method, e.g. a limited number of CFD simulations are required to evaluate air side heat transfer coefficient and pressure drop for particular designs within the defined design space, and the specific hardware required to implement the quantum process.