Quantum optimization has shown promising results for quadratic unconstrained binary optimization (QUBO) problems. Real-world applications, however, often involve polynomial coefficients that depend on tunable external factors - such as demand forecasts or risk preferences - giving rise to bilevel optimization structures. We show how variational quantum algorithms (VQAs) can efficiently handle such parametric problems, making three contributions. First, we propose a bilevel optimization model for diagonal cost Hamiltonians where coefficients depend on a tunable outer parameter: an outer loop adjusts this parameter - reshaping the cost landscape - while an inner VQA optimizes circuit variables. Second, since derivative-free probing methods incur a multiplicative overhead when each outer evaluation requires a complete inner solve, we develop correlator-reuse implicit differentiation (CR-ID), which obtains outer gradients by reusing quantum measurements already collected during inner energy estimation, requiring essentially no additional circuit executions. Experiments across three coefficient families show that CR-ID consistently improves budget-normalized efficiency by ~4\% in 1D and over 14\% in multi-dimensional settings, showing a significant performance advantage compared to finite-difference methods. Third, we show that this property is architecture-dependent: VQE admits exact reuse gradients, whereas QAOA introduces a state-dependent term that creates a cost-bias trade-off.
Quantum optimization has shown promising results for quadratic unconstrained binary optimization (QUBO) problems. Real-world applications, however, often involve polynomial coefficients that depend on tunable external factors - such as demand forecasts or risk preferences - giving rise to bilevel optimization structures. We show how variational quantum algorithms (VQAs) can efficiently handle such parametric problems, making three contributions. First, we propose a bilevel optimization model for diagonal cost Hamiltonians where coefficients depend on a tunable outer parameter: an outer loop adjusts this parameter - reshaping the cost landscape - while an inner VQA optimizes circuit variables. Second, since derivative-free probing methods incur a multiplicative overhead when each outer evaluation requires a complete inner solve, we develop correlator-reuse implicit differentiation (CR-ID), which obtains outer gradients by reusing quantum measurements already collected during inner energy estimation, requiring essentially no additional circuit executions. Experiments across three coefficient families show that CR-ID consistently improves budget-normalized efficiency by ~4% in 1D and over 14% in multi-dimensional settings, showing a significant performance advantage compared to finite-difference methods. Third, we show that this property is architecture-dependent: VQE admits exact reuse gradients, whereas QAOA introduces a state-dependent term that creates a cost-bias trade-off.
Quantum computing has become a potential way to solve complex problems that conventional computers can’t handle, especially those involving strongly correlated quantum systems. Classical simulation of these systems becomes exponentially more challenging as the number of interacting particles rises, resulting in significant computational and memory limitations. As a result, classical computational approaches are unable to handle many significant physical and chemical systems, including molecular structures, biological molecules, and quantum materials. Quantum computers operate using the same quantum mechanical principles as these systems. Consequently, they provide a natural framework for exploring large Hilbert spaces and capturing complex quantum correlations. This thesis begins by discussing the fundamental principles of quantum mechanics that are applicable to computation, such as qubits, superposition, and entanglement. The construction of quantum circuits is discussed after a discussion of basic quantum gates and their matrix representations. These ideas are the foundation of quantum algorithms and offer the essential framework for comprehending the modeling and manipulation of complicated quantum states using quantum hardware. Building on this foundation, the thesis focuses on Variational Quantum Algorithms (VQAs), which offer a feasible hybrid quantum-classical approach to optimizing near-term quantum devices. In VQAs, a parameterized quantum circuit is used to approximate the ground-state energy of the quantum system. A classical optimizer then iteratively updates the variational parameters to minimize a cost function, usually the expectation value of the system’s Hamiltonian. A thorough analysis of the function of gradient-based optimization is conducted, encompassing the parameter-shift rule that is employed to calculate precise energy derivatives. The discussion is expanded to include major applications such as the Quantum Approximate Optimization Algorithm and developing approaches to quantum machine learning, emphasizing the importance of efficient and accurate gradient evaluation. A major challenge in the real-world application of VQAs is the high resource cost of gradient estimation using conventional direct measurement techniques. These techniques require repeated projective measurements and several executions of parameter-shifted quantum circuits, which lead to significant measurement overhead and deeper circuits. Quantum Non-Demolition Measurement (QNDM) is examined in this thesis as a potential framework for gradient evaluation to get around this limitation. Based on recent theoretical advances, QNDM introduces an ancillary detector qubit that coherently stores gradient information within its phase. Derivatives can then be estimated indirectly through detector measurements. This allows gradient information to be extracted without destroying the quantum state and with a greatly reduced number of measurements. The efficiency of QNDM is evaluated by extending the study to systems with bigger Hamiltonians and greater molecular complexity, as well as by comparing it in detail with direct measurement techniques utilizing benchmark molecular systems like LiH, Li2, and H2. Although both methods successfully converge to the ground-state energy, as shown by numerical results, QNDM consistently uses fewer quantum resources in terms of logical gate operations, measurement shots, and circuit executions. Additionally, as system size grows, QNDM’s resource advantage becomes more noticeable, suggesting that it has favorable scalability for bigger molecular systems. This thesis concludes that, while both direct measurement and quantum non-demolition measurement approaches allow for precise variational optimization, QNDM gives a significant decrease in quantum resources. These results establish QNDM as an effective and scalable method for developing quantum simulations of realistic physical and chemical systems and for executing variational quantum algorithms on near-term quantum hardware.
The exponential runtime of quantum simulators on classical machines, along with long queue times and high costs associated with real quantum devices, presents significant challenges for the efficient optimization of Variational Quantum Algorithms (VQAs) such as the Variational Quantum Eigensolver (VQE), Quantum Approximate Optimization Algorithm (QAOA), and Quantum Neural Networks (QNNs). To address these limitations, we propose a novel approach, DyPP (Dynamic Parameter Prediction), which accelerates the convergence of VQAs by leveraging regular trends in the parameter weights to update parameters efficiently. We introduce two techniques for optimal prediction performance: Naive Prediction (NaP) and Adaptive Prediction (AdaP). Through extensive experimentation and training of multiple QNN models on various datasets, we demonstrate that DyPP achieves a speedup of approximately 2.25×compared to standard training methods, while also providing improved accuracy (up to 2.3% higher) and lower loss (up to 6.1% reduction) with minimal storage and computational overhead. We further evaluate DyPP’s effectiveness in VQE for molecular ground-state energy estimation and in QAOA for graph MaxCut. Our results show that, on average, DyPP leads to a speedup of up to 3.1× for VQE and 2.91× for QAOA compared to traditional optimization, while requiring up to 3.3× fewer shots (i.e., repeated circuit executions). Even in the presence of hardware noise, DyPP outperforms existing optimization techniques, delivering up to 3.33× speedup and requiring 2.5× fewer shots, thereby enhancing the efficiency of VQAs.
In the context of Noisy Intermediate-Scale Quantum (NISQ) computing, parameterized quantum circuits (PQCs) are a promising paradigm for quantum sensing, optimal control, optimization, and machine learning on near-term quantum hardware. Gradient-based methods are crucial for analyzing PQCs and offer significant advantages in the convergence rates of Variational Quantum Algorithms (VQAs) compared to gradient-free methods. However, existing gradient estimation techniques-such as Finite Difference, Parameter Shift Rule, Hadamard Test, and Direct Hadamard Test-can yield suboptimal circuits for certain PQCs. To address these limitations, we introduce the Flexible Hadamard Test, which can invert the roles of ansatz generators and observables in first-order gradient estimation, enabling the use of measurement optimization techniques to improve circuit efficiency. For higher-order derivatives, we propose thek-fold Hadamard Test, which evaluates higher-order partial derivatives using a single quantum circuit. Additionally, we present Quantum Automatic Differentiation (QAD)-a unified gradient estimation framework that adaptively selects the most efficient method for each parameter in a PQC, departing from the standard practice of using a single method uniformly. Through extensive numerical experiments, we demonstrate that our proposed methods yield up to a linear-factor reduction in circuit execution cost for real VQA applications. These advances accelerate quantum algorithm training and provide practical utility in the NISQ era.
Abstract Variational quantum algorithms are a leading candidate for early applications on noisy intermediate-scale quantum computers. These algorithms depend on a classical optimization outer-loop that minimizes some function of a parameterized quantum circuit. In practice, finite sampling error and gate errors make this a stochastic optimization with unique challenges that must be addressed at the level of the optimizer. The sharp trade-off between precision and sampling time in conjunction with experimental constraints necessitates the development of new optimization strategies to minimize overall wall clock time in this setting. In this work, we introduce two optimization methods and numerically compare their performance with common methods in use today. The methods are surrogate model-based algorithms designed to improve reuse of collected data. They do so by utilizing a least-squares quadratic fit of sampled function values within a moving trusted region to estimate the gradient or a policy gradient. To make fair comparisons between optimization methods, we develop experimentally relevant cost models designed to balance efficiency in testing and accuracy with respect to cloud quantum computing systems. The results here underscore the need to both use relevant cost models and optimize hyperparameters of existing optimization methods for competitive performance. The methods introduced here have several practical advantages in realistic experimental settings, and we have used one of them successfully in a separately published experiment on Google’s Sycamore device.
Variational Quantum Algorithms (VQAs) provide a promising framework for tackling complex optimization problems on near-term quantum hardware. Here, we demonstrate that hybrid qubit-qumode quantum devices offer an efficient route to solving Quadratic Unconstrained Binary Optimization (QUBO) problems using the Echoed Conditional Displacement Variational Quantum Eigensolver (ECD-VQE). Leveraging circuit quantum electrodynamics (cQED) architectures, we encode QUBO instances across multiple qumodes weakly coupled to a single qubit and extract binary solutions directly from photon-number measurements. We apply ECD-VQE to the Binary Knapsack Problem and show that it outperforms the Quantum Approximate Optimization Algorithm (QAOA) implemented on conventional qubit circuits, achieving higher-quality solutions with dramatically fewer resources. We also demonstrate that ECD-VQE can be extended to chemically motivated tasks such as active-space selection for multireference electronic structure methods. These results highlight the utility of hybrid qubit-qumode platforms for a broad class of NP-hard and chemistry-related optimization problems and demonstrate that variational ECD ansatz can realize expressive state preparation with significantly shallower circuits than qubit-only architectures, positioning qubit-qumode gates as compelling candidates for constrained optimization in early fault-tolerant quantum computing.
Variational quantum algorithms (VQAs) offer some promising characteristics for carrying out optimization tasks in noisy intermediate-scale quantum devices. These algorithms aim to minimize a cost function by optimizing the parameters of a quantum parametric circuit. Thus, the overall performance of these algorithms, heavily depends on the classical optimizer which sets the parameters. In the last years, some gradient-based and gradient-free approaches have been applied to optimize the parameters of the quantum circuit. In this work, we follow the second approach and propose the use of estimation of distribution algorithms for the parameter optimization in a specific case of VQAs, the quantum approximate optimization algorithm. Our results show an statistically significant improvement of the cost function minimization compared to traditional optimizers.