Abstract With the exponentially faster computation for certain problems, quantum computing has garnered significant attention in recent years. Variational quantum algorithms are crucial methods to implement quantum computing, and an appropriate task‐specific quantum circuit ansatz can effectively enhance the quantum advantage of VQAs. However, the vast search space makes it challenging to find the optimal task‐specific ansatz. Expressibility, quantifying the diversity of quantum circuit ansatz states to explore the Hilbert space effectively, can be used to evaluate whether one ansatz is superior to another. In this work, using a transformer model to predict the expressibility of quantum circuit ansatze is proposed. A dataset containing random PQCs generated by the gatewise pipeline, with varying numbers of qubits and gates is constructed. The expressibility of the circuits is calculated using three measures: KL divergence, relative KL divergence, and maximum mean discrepancy. A transformer model is trained on the dataset to capture the intricate relationships between circuit characteristics and expressibility. Four evaluation metrics are employed to assess the performance of the transformer. Numerical results demonstrate that the trained model achieves high performance and robustness across various expressibility measures. This research can enhance the understanding of the expressibility of quantum circuit ansatze and advance quantum architecture search algorithms.
Abstract With the exponentially faster computation for certain problems, quantum computing has garnered significant attention in recent years. Variational quantum algorithms are crucial methods to implement quantum computing, and an appropriate task‐specific quantum circuit ansatz can effectively enhance the quantum advantage of VQAs. However, the vast search space makes it challenging to find the optimal task‐specific ansatz. Expressibility, quantifying the diversity of quantum circuit ansatz states to explore the Hilbert space effectively, can be used to evaluate whether one ansatz is superior to another. In this work, using a transformer model to predict the expressibility of quantum circuit ansatze is proposed. A dataset containing random PQCs generated by the gatewise pipeline, with varying numbers of qubits and gates is constructed. The expressibility of the circuits is calculated using three measures: KL divergence, relative KL divergence, and maximum mean discrepancy. A transformer model is trained on the dataset to capture the intricate relationships between circuit characteristics and expressibility. Four evaluation metrics are employed to assess the performance of the transformer. Numerical results demonstrate that the trained model achieves high performance and robustness across various expressibility measures. This research can enhance the understanding of the expressibility of quantum circuit ansatze and advance quantum architecture search algorithms.
Parameterized quantum circuits (PQCs) are fundamental to quantum machine learning (QML), quantum optimization, and variational quantum algorithms (VQAs). The expressibility of PQCs is a measure that determines their capability to harness the full potential of the quantum state space. It is thus a crucial guidepost to know when selecting a particular PQC ansatz. However, the existing technique for expressibility computation through statistical estimation requires a large number of samples, which poses significant challenges due to time and computational resource constraints. This paper introduces a novel approach for expressibility estimation of PQCs using Graph Neural Networks (GNNs). We demonstrate the predictive power of our GNN model with a dataset consisting of 25,000 samples from the noiseless IBM QASM Simulator and 12,000 samples from three distinct noisy quantum backends. The model accurately estimates expressibility, with root mean square errors (RMSE) of 0.05 and 0.06 for the noiseless and noisy backends, respectively. We compare our model's predictions with reference circuits from Sim et al. and IBM Qiskit's hardware-efficient ansatz sets to further evaluate our model's performance. Our experimental evaluation in noiseless and noisy scenarios reveals a close alignment with ground truth expressibility values, highlighting the model's efficacy. Moreover, our model exhibits promising extrapolation capabilities, predicting expressibility values with low RMSE for out-of-range qubit circuits trained solely on only up to 5-qubit circuit sets. This work thus provides a reliable means of efficiently evaluating the expressibility of diverse PQCs on noiseless simulators and hardware.
Variational quantum algorithms (VQAs) rely on parameterized quantum circuits (PQCs), whose performance is governed by expressibility and trainability. Existing studies typically evaluate these properties at the logical circuit level, implicitly assuming that designed PQCs remain unchanged during hardware execution. In practice, however, hardware-aware transpilation modifies circuit structure through qubit mapping, routing, and basis decomposition, potentially altering PQC behavior. In this paper, we perform a systematic hardware-aware analysis of expressibility and trainability by comparing logical and transpiled PQCs across multiple ansatz families, qubit counts, and circuit depths. Expressibility is measured using fidelity-based KL divergence, while trainability is quantified through gradient variance. Our results show that transpilation acts as an implicit architectural perturbation, producing strongly ansatz-dependent effects. Expressibility deviations exceed upto 125% in some cases, while trainability variations reach up to 25%. Structured ansatzes are generally more robust, whereas highly entangled architectures are more sensitive to transpilation-induced transformations. We further show that transpilation can alter the commonly assumed expressibility-trainability trade-off, demonstrating that logical-level analyses may not reliably predict hardware-level behavior. These findings highlight the importance of hardware-aware evaluation for accurate characterization of VQAs.
Parameterized Quantum Circuits (PQCs) are essential to quantum machine learning and optimization algorithms. The expressibility of PQCs, which measures their ability to represent a wide range of quantum states, is a critical factor influencing their efficacy in solving quantum problems. However, the existing technique for computing expressibility relies on statistically estimating it through classical simulations, which requires many samples. In this work, we propose a novel method based on Graph Neural Networks (GNNs) for predicting the expressibility of PQCs. By leveraging the graph-based representation of PQCs, our GNN-based model captures intricate relationships between circuit parameters and their resulting expressibility. We train the GNN model on a comprehensive dataset of PQCs annotated with their expressibility values. Experimental evaluation on a four thousand random PQC dataset and IBM Qiskit's hardware efficient ansatz sets demonstrates the superior performance of our approach, achieving a root mean square error (RMSE) of 0.03 and 0.06, respectively.
Abstract Variational quantum algorithms (VQAs) are expected to be a path to quantum advantages on noisy intermediate-scale quantum devices. However, both empirical and theoretical results exhibit that the deployed ansatz heavily affects the performance of VQAs such that an ansatz with a larger number of quantum gates enables a stronger expressivity, while the accumulated noise may render a poor trainability. To maximally improve the robustness and trainability of VQAs, here we devise a resource and runtime efficient scheme termed quantum architecture search (QAS). In particular, given a learning task, QAS automatically seeks a near-optimal ansatz (i.e., circuit architecture) to balance benefits and side-effects brought by adding more noisy quantum gates to achieve a good performance. We implement QAS on both the numerical simulator and real quantum hardware, via the IBM cloud, to accomplish data classification and quantum chemistry tasks. In the problems studied, numerical and experimental results show that QAS cannot only alleviate the influence of quantum noise and barren plateaus but also outperforms VQAs with pre-selected ansatze.
Abstract In the context of Variational Quantum Algorithms (VQAs), selecting an appropriate ansatz is crucial for efficient problem-solving. Hamiltonian expressibility has been introduced as a metric to quantify a circuit’s ability to uniformly explore the energy landscape associated with a Hamiltonian ground state search problem. However, its influence on solution quality remains largely unexplored. In this work, we estimate the Hamiltonian expressibility of a well-defined set of circuits applied to various Hamiltonians using a Monte Carlo-based approach. We analyse how ansatz depth influences expressibility and identify the most and least expressive circuits across different problem types. We then train each ansatz using the Variational Quantum Eigensolver (VQE) and analyse the correlation between solution quality and expressibility. Our results indicate that, under ideal or low-noise conditions and particularly for small-scale problems, ansätze with high Hamiltonian expressibility yield better solution quality for problems with non-diagonal Hamiltonians and superposition state solutions. Conversely, circuits with low expressibility are more effective for problems whose solutions are basis states, including those defined by diagonal Hamiltonians. Under noisy conditions, low-expressibility circuits remain preferable for problems with solutions in a computational basis state, while intermediate expressibility yields better results for some problems involving superposition state solutions.
Abstract Quantum neural networks (QNNs) are widely used as trainable models for solving variational problems, where their ability to represent complex functions directly determines performance. However, accurately quantifying this expressivity remains a major challenge, limiting the understanding of the expressive power of QNNs. Here, we introduce the effective rank κ as a quantitative measure of expressivity. We show that the expressivity of a QNN is determined by the interplay of three factors: the dataset, the measurement operators, and the circuit structure. Unlike conventional metrics based on parameter sampling or entanglement structure, κ captures the number of independent parameters that effectively contribute to the model output, providing an operational and data-dependent characterization of expressivity while avoiding costly parameter sampling. We demonstrate that κ can reach its theoretical maximum 4 n − 1 for an n -qubit system when the circuit architecture, input distribution, and measurement protocol are jointly optimized. Leveraging this insight, we employ κ as a design objective within a reinforcement learning framework with a self-attention transformer agent to automatically discover highly expressive circuit architectures. Our results show that the proposed approach efficiently identifies high-performing circuit configurations, outperforming heuristic designs and random search in terms of sample efficiency. By bridging theoretical characterization with automated design, our approach provides a practical, scalable, and computationally efficient route for constructing expressive quantum circuits, advancing the development of quantum machine learning models.