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arXiv:2510.00145

Domain-Aware Probability Sampling for Hybrid Quantum Systems using Bayesian Optimization

Nicholas S. DiBrita, Jason J. Han, Bhatia, Krishna, Cho, Younghyun, Hengrui Luo, Tirthak Patel

Published Sep 30, 2025• 0 citations
arXivHTMLPDF

Abstract

We study the problem of probability distribution matching and sampling on near-term quantum computers, aiming to construct parameterized circuits that generate samples from a target distribution while minimizing resource overhead. This task arises naturally in hybrid quantum-classical workflows, where measurement-driven objectives replace full state reconstruction, and is central to applications in generative modeling and variational inference. However, it remains challenging due to hardware noise, limited circuit depth, and a high-dimensional, non-convex parameter space. We propose CircuitTree, a surrogate-guided optimization framework based on Bayesian Optimization with tree-based models for scalable, domain-aware distribution matching. Our approach introduces a structured, layerwise decomposition aligned with the variational circuit architecture, enabling distributed and sample-efficient optimization within hybrid loops with theoretical convergence guarantees. Across representative distribution-matching tasks, CircuitTree achieves up to 2-3x lower total variation distance while using 40-60% fewer gates than prior approaches. These results demonstrate its effectiveness as a practical building block for end-to-end hybrid quantum sampling.

DOI
10.48550/arxiv.2510.00145

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We study the problem of probability distribution matching and sampling on near-term quantum computers, aiming to construct parameterized circuits that generate samples from a target distribution while minimizing resource overhead. This task arises naturally in hybrid quantum-classical workflows, where measurement-driven objectives replace full state reconstruction, and is central to applications in generative modeling and variational inference. However, it remains challenging due to hardware noise, limited circuit depth, and a high-dimensional, non-convex parameter space. We propose CircuitTree, a surrogate-guided optimization framework based on Bayesian Optimization with tree-based models for scalable, domain-aware distribution matching. Our approach introduces a structured, layerwise decomposition aligned with the variational circuit architecture, enabling distributed and sample-efficient optimization within hybrid loops with theoretical convergence guarantees. Across representative distribution-matching tasks, CircuitTree achieves up to 2-3x lower total variation distance while using 40-60% fewer gates than prior approaches. These results demonstrate its effectiveness as a practical building block for end-to-end hybrid quantum sampling.
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In the era of Noisy Intermediate-Scale Quantum (NISQ) computing, traditional quantum algorithms face the challenges of limited number of qubits, noise and decoherence. In order to address these issues, we propose a Quantum Architecture Search (QAS) method driven by Bayesian Optimization (BO), which is applied to variational quantum algorithms. In this work, QAS is regarded as a fixed-scale sampling problem. We innovatively propose a quantum gate pool and use a parameterized probabilistic model to dynamically determine the optimal quantum gate for each position in the quantum circuit, thus optimizing the circuit structure. Through using a gradient-free BO method based on radial basis function, we adaptively design end-to-end quantum circuits, significantly reducing circuit depths and improving computational accuracy. We conducted experiments on ground state energy estimation in quantum chemistry and combinatorial optimization problem. The experimental results show that our method is significantly superior to traditional methods and other meta-heuristic search methods in accuracy and efficiency. Our method not only reduces the depth of quantum circuits by up to 85% under a certain accuracy, but also improves the accuracy rate to nearly 100% in combinatorial optimization problem. This provides a powerful and efficient tool for designing optimal quantum circuits and promotes the practical application of quantum algorithms in the NISQ era.
Sampling from a probability distribution is a core task in many quantum and classical algorithms. Variational quantum circuits provide a natural approach to generating such distributions, as measurement outcomes directly define the probability values. However, designing circuits that train reliably while utilizing limited quantum resources remains largely a heuristic approach. In particular, the roles of expressibility, entanglement capability, and quantum resources in training performance and scalability are not well understood. In this work, we present a systematic study of variational quantum circuits where we compare different ansatze families across multiple cost functions and classical optimization methods. We use expressibility and entanglement capability as circuit descriptors to explain convergence behaviors, optimizer sensitivity and robustness to noise. Our results provide practical guidelines for designing resource aware, efficient and trainable quantum circuits, moving beyond heuristic methods for near term applications.
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Generative modeling is a flavor of machine learning with applications ranging from computer vision to chemical design. It is expected to be one of the techniques most suited to take advantage of the additional resources provided by near-term quantum computers. Here, we implement a data-driven quantum circuit training algorithm on the canonical Bars-and-Stripes dataset using a quantum-classical hybrid machine. The training proceeds by running parameterized circuits on a trapped ion quantum computer and feeding the results to a classical optimizer. We apply two separate strategies, Particle Swarm and Bayesian optimization to this task. We show that the convergence of the quantum circuit to the target distribution depends critically on both the quantum hardware and classical optimization strategy. Our study represents the first successful training of a high-dimensional universal quantum circuit and highlights the promise and challenges associated with hybrid learning schemes.
A reinforcement learning (RL) framework is introduced for the efficient synthesis of quantum circuits that generate specified target quantum states from a fixed initial state, addressing a central challenge in both the Noisy Intermediate-Scale Quantum (NISQ) era and future fault-tolerant quantum computing. The approach utilizes tabular Q-learning, based on action sequences, within a discretized quantum state space, to effectively manage the exponential growth of the space dimension. The framework introduces a hybrid reward mechanism, combining a static, domain-informed reward that guides the agent toward the target state with customizable dynamic penalties that discourage inefficient circuit structures such as gate congestion and redundant state revisits. This is a circuit-aware reward, in contrast to the current trend of works on this topic, which are primarily fidelity-based. By leveraging sparse matrix representations and state-space discretization, the method enables practical navigation of high-dimensional environments while minimizing computational overhead. Benchmarking on graph-state preparation tasks for up to seven qubits, we demonstrate that the algorithm consistently discovers minimal-depth circuits with optimized gate counts. Moreover, extending the framework to a universal gate set still yields low depth circuits, highlighting the algorithm’s robustness and adaptability. The results confirm that this RL-driven approach, with our completely circuit-aware method, efficiently explores the complex quantum state space and synthesizes near-optimal quantum circuits, providing a resource-efficient foundation for quantum circuit optimization.