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arXiv:2305.00568

Discrete quadratic model QUBO solution landscapes

Tristan Zaborniak, Ulrike Stege

Published Apr 30, 2023• 1 citation
arXivHTMLPDF

Abstract

Many computational problems involve optimization over discrete variables with quadratic interactions. Known as discrete quadratic models (DQMs), these problems in general are NP-hard. Accordingly, there is increasing interest in encoding DQMs as quadratic unconstrained binary optimization (QUBO) models to allow their solution by quantum and quantum-inspired hardware with architectures and solution methods designed specifically for such problem types. However, converting DQMs to QUBO models often introduces invalid solutions to the solution space of the QUBO models. These solutions must be penalized by introducing appropriate constraints to the QUBO objective function that are weighted by a tunable penalty parameter to ensure that the global optimum is valid. However, selecting the strength of this parameter is non-trivial, given its influence on solution landscape structure. Here, we investigate the effects of choice of encoding and penalty strength on the structure of QUBO DQM solution landscapes and their optimization, focusing specifically on one-hot and domain-wall encodings.

DOI
10.48550/arxiv.2305.00568

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Many computational problems involve optimization over discrete variables with quadratic interactions. Known as discrete quadratic models (DQMs), these problems in general are NP-hard. Accordingly, there is increasing interest in encoding DQMs as quadratic unconstrained binary optimization (QUBO) models to allow their solution by quantum and quantum-inspired hardware with architectures and solution methods designed specifically for such problem types. However, converting DQMs to QUBO models often introduces invalid solutions to the solution space of the QUBO models. These solutions must be penalized by introducing appropriate constraints to the QUBO objective function that are weighted by a tunable penalty parameter to ensure that the global optimum is valid. However, selecting the strength of this parameter is non-trivial, given its influence on solution landscape structure. Here, we investigate the effects of choice of encoding and penalty strength on the structure of QUBO DQM solution landscapes and their optimization, focusing specifically on one-hot and domain-wall encodings.
To tackle combinatorial optimization problems using an Ising machine, the objective function and constraints must be mapped onto a quadratic unconstrained binary optimization (QUBO) model. While QUBO involves binary variables, combinatorial optimization problems frequently include integer variables, which require encoding by binary variables. This process, known as binary-integer encoding, includes various methods, one of which is domain-wall encoding - a recently proposed approach. Experiments on a quantum annealing machine have demonstrated that domain-wall encoding outperforms the commonly used one-hot encoding in terms of objective function value and the probability of obtaining the optimal solution. In a digital Ising machine, domain-wall encoding required less computation time to reach optimal solutions compared to one-hot encoding. However, its practical effectiveness in digital Ising machines remains unclear. To address this uncertainty, the performance of one-hot and domain-wall encoding methods was evaluated on a digital Ising machine using the quadratic knapsack problem (QKP). The comparison focused on the dependency of penalty coefficient and sensitivity to computation time. Domain-wall encoding demonstrated a higher feasible solution rate when relative penalty coefficients for the two constraint terms were adjusted, a strategy not commonly used in previous studies. Additionally, domain-wall encoding obtained higher performance practical evaluation metrics for QKPs with large knapsack capacities compared to one-hot encoding. Furthermore, it was observed to be more sensitive to computation time than one-hot encoding.
Recent advances in quantum computing and the increasing availability of quantum hardware have substantially enhanced the practical relevance of quantum approaches to discrete optimization. Among these, the Quadratic Unconstrained Binary Optimization (QUBO) formulation provides a unifying modeling framework for a broad class of NP\mathbf{NP}NP-hard problems and is naturally suited to quantum computing and quantum-inspired algorithms. Location science, network design, and logistics represent core application domains of discrete optimization, combining high practical impact with substantial computational challenges. In this work, we develop QUBO formulations for several fundamental problems in these domains, including a nonlinear integer formulation of the Discrete Ordered Median Problem (DOMP). Beyond their modeling relevance, these QUBO formulations serve as representative benchmark problems for assessing quantum algorithms and quantum hardware. We further derive a tight bound for the penalty parameter ensuring equivalence between the QUBO formulation and its underlying integer program. Finally, we conduct a comprehensive computational study using QAOA, WS-QAOA, and classical heuristics for QUBO instances of the ppp-Median Problem and the Fixed-Charge Facility Location Problem (FCFLP), and introduce two effective warm-start strategies for WS-QAOA based on its linear programming relaxation.
Quantum computing offers significant potential for solving NP-hard combinatorial (optimization) problems that are beyond the reach of classical computers. One way to tap into this potential is by reformulating combinatorial problems as a quadratic unconstrained binary optimization (QUBO) problem. The solution of the QUBO reformulation can then be addressed using adiabatic quantum computing devices or appropriate quantum computing algorithms on gate-based quantum computing devices. In general, QUBO reformulations of combinatorial problems can be readily obtained by properly penalizing the violation of the problem's constraints in the original problem's objective. However, characterizing tight (i.e., minimal but sufficient) penalty coefficients for this purpose is important and non-trivial for enabling the solution of the resulting QUBO in current and near-term quantum computing devices. Along these lines, we present closed-form characterizations of tight penalty coefficients for two distinct QUBO reformulations of the max kkk-cut problem whose values depend on the (weighted) degree of the vertices of the graph defining the problem. These findings contribute to the ongoing effort to make quantum computing a viable tool for solving combinatorial problems at scale. We support our theoretical results with illustrative examples and simple numerical results.
Quadratic unconstrained binary optimization (QUBO) is the standard interface to quantum annealers, yet a single constrained task admits many QUBO encodings whose penalty choices reshape the energy landscape experienced by hardware. We study a Job Shop Scheduling instance using a two-parameter family of encodings controlled by penalty weights psump_{\rm sum}psum​ (one-hot/sum constraints) and ppairp_{\rm pair}ppair​ (precedence constraints). Sweeping (psum,ppair)(p_{\rm sum},p_{\rm pair})(psum​,ppair​), we observe sharp transitions in feasibility and solver success across classical annealing-inspired heuristics and on a D-Wave Advantage processor. Going beyond solution probability, we treat the annealer as an open thermodynamic system and perform cyclic reverse-annealing experiments initialized from thermal samples, measuring the stochastic processor energy change. From the first two moments of this energy change we infer lower bounds on entropy production, work, and exchanged heat via thermodynamic uncertainty relations, and corroborate the observed trends with adiabatic master equation simulations. We find that the same encoding transitions that govern computational hardness also reorganize dissipation: weak penalties generate low-energy infeasible manifolds, while overly strong penalties suppress the effective problem energy scale and increase irreversibility, reducing the thermodynamic efficiency. Our results establish QUBO penalties as thermodynamic control knobs and motivate thermodynamics-aware encoding strategies for noisy intermediate-scale quantum annealers.
This paper investigates several Quadratic Unconstrained Binary optimisation (QUBO) formulations for the parallel machine scheduling problem P m | | C max with the goal of assessing their suitability for quantum annealing and related heuristic optimisation methods. Three QUBO models are constructed, ranging from formulations derived from classical integer and one-hot encodings to a more compact load-balancing based representation. Extensive computational experiments using Simulated Annealing (SA) and Quantum Annealing (QA) reveal substantial differences in scalability and solution quality among the formulations. The alternative load-balanced model consistently yields near-optimal makespans, typically within 1%–3% of the theoretical lower bound, highlighting its stability and effectiveness compared to the more penalty sensitive formulations, whose performance deteriorates for larger instances. Sensitivity analyses further reveal that the appropriate selection of penalty weights and problem-specific parameter tuning significantly influences both solution accuracy and computational effort in QUBO formulations. While current quantum hardware limitations restrict experimentation to small problem sizes, the findings illustrate how compact QUBO designs can better exploit quantum optimisation frameworks. The insights gained in this study provide practical modelling guidelines for future quantum scheduling research and lay the groundwork for extending QUBO-based approaches to more complex scheduling environments. • Three QUBO formulations are compared for identical parallel machine scheduling. • A compact load-balancing QUBO avoids auxiliary variables. • Load balancing yields makespans on average within 1–3%. • Both simulated and quantum annealing produce near-optimal schedules. • Penalty selection and encoding strongly affect scalability and solution quality.
Quadratic Unconstrained Binary Optimization (QUBO) is a central formulation for combinatorial optimization and has gained increasing attention due to its compatibility with quantum, hybrid quantum-classical, and quantum-inspired solvers. However, translating natural-language problem descriptions into correct QUBO formulations remains difficult, requiring the identification of binary variables, constraints, objective functions, penalty terms, and suitable penalty weights. This process is time-consuming and often demands substantial domain expertise. To address this challenge, we propose an end-to-end multi-agent framework that automatically generates QUBO formulations from natural-language problem descriptions, supported by structured or unstructured test cases. To evaluate its performance, We also introduce QUBOBench, a benchmark containing 100 combinatorial optimization problems across 12 application domains, curated from peer-reviewed literature, competitions, and canonical NP-hard problems. Experimental results show that our framework achieves 68% accuracy on QUBOBench, outperforming a direct single-call baseline by 22%. Further analysis identifies iterative self-repair as the most important component contributing to improved performance. The data and code are open-sourced at https://quitttcat.github.io/QuantumQUBOAgent.