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.
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.
The rapid advancements in quantum computing (QC) and machine learning (ML) have led to the emergence of quantum machine learning (QML), which integrates the strengths of both fields. Among QML approaches, variational quantum circuits (VQCs), also known as quantum neural networks (QNNs), have shown promise both empirically and theoretically. However, their broader adoption is hindered by reliance on quantum hardware during inference. Hardware imperfections and limited access to quantum devices pose practical challenges. To address this, the Quantum-Train (QT) framework leverages the exponential scaling of quantum amplitudes to generate classical neural network parameters, enabling inference without quantum hardware and achieving significant parameter compression. Yet, designing effective quantum circuit architectures for such quantum-enhanced neural programmers remains non-trivial and often requires expertise in quantum information science. In this paper, we propose an automated solution using differentiable optimization. Our method jointly optimizes both conventional circuit parameters and architectural parameters in an end-to-end manner via automatic differentiation. We evaluate the proposed framework on classification, time-series prediction, and reinforcement learning tasks. Simulation results show that our method matches or outperforms manually designed QNN architectures. This work offers a scalable and automated pathway for designing QNNs that can generate classical neural network parameters across diverse applications.
Quantum Neural Networks (QNNs) offer a promising framework for integrating quantum computing principles into machine learning, yet their practical capabilities and limitations remain insufficiently studied. In this work, we systematically investigate the trainability and approximation properties of QNNs by benchmarking diverse circuit architectures and encoding strategies across synthetic and real-world datasets. We analyze several ansätze, including Hamming, binary, exponential, ternary, turnpike and Golomb, by evaluating their ability to learn synthetic data modeled as random finite Fourier series. To assess real-world applicability, we further evaluate QNNs on two time-series classification tasks: a Fischertechnik pneumatic leak detection dataset and the publicly available NASA bearing fault dataset. Our experiments show that while broader frequency spectra can theoretically enhance expressivity, practical trainability is strongly influenced by architectural factors such as qubit count and circuit depth. Notably, we find that QNNs perform best when the frequency spectrum is tailored to the target function's complexity but remains as compact as possible. Moreover, architectures with identical frequency spectra can differ in trainability, with configurations using more qubits and fewer layers generally performing better, except in the single-layer case. These findings provide guidelines for selecting QNN ansätze and offer new insights into the interplay between expressivity and trainability in quantum machine learning.
The performance of quantum neural network models depends strongly on architectural decisions, including circuit depth, placement of parametrized operations, and data-encoding strategies. Selecting an effective architecture is challenging and closely related to the classical difficulty of choosing suitable neural-network topologies, which is computationally hard. This work investigates automated quantum-circuit construction for regression tasks and introduces a genetic-algorithm framework that discovers Reduced Regressor QNN architectures. The approach explores depth, parametrized gate configurations, and flexible data re-uploading patterns, formulating the construction of quantum regressors as an optimization process. The discovered circuits are evaluated against seventeen classical regression models on twenty-two nonlinear benchmark functions and four analytical functions. Although classical methods often achieve comparable results, they typically require far more parameters, whereas the evolved quantum models remain compact while providing competitive performance. We further analyze dataset complexity using twelve structural descriptors and show, across five increasingly challenging meta-learning scenarios, that these measures can reliably predict which quantum architecture will perform best. The results demonstrate perfect or near-perfect predictive accuracy in several scenarios, indicating that complexity metrics offer powerful and compact representations of dataset structure and can effectively guide automated model selection. Overall, this study provides a principled basis for meta-learning-driven quantum architecture design and advances the understanding of how quantum models behave in regression settings--a topic that has received limited exploration in prior work. These findings pave the way for more systematic and theoretically grounded approaches to quantum regression.
Abstract Quantum Neural Networks (QNNs) offer a promising framework for integrating quantum computing principles into machine learning, yet their practical capabilities and limitations remain insufficiently studied. In this work, we systematically investigate the trainability and approximation properties of QNNs by benchmarking diverse circuit architectures and encoding strategies across synthetic and real-world datasets.We analyze several ansätze, including Hamming, binary, exponential, ternary, turnpike and Golomb, by evaluating their ability to learn synthetic data modeled as random finite Fourier series. To assess real-world applicability, we further evaluate QNNs on two time-series classification tasks: a Fischertechnik pneumatic leak detection dataset and the publicly available NASA bearing fault dataset.Our experiments show that while broader frequency spectra can theoretically enhance expressivity, practical trainability is strongly influenced by architectural factors such as qubit count and circuit depth. Notably, we find that QNNs perform best when the frequency spectrum is tailored to the target function’s complexity but remains as compact as possible. Moreover, architectures with identical frequency spectra can differ in trainability, with configurations using more qubits and fewer layers generally performing better, except in the single-layer case.These findings provide guidelines for selecting QNN ansätze and offer new insights into the interplay between expressivity and trainability in quantum machine learning.
A central model in quantum machine learning is the quantum neural network (QNN), whose design requires balancing expressivity and trainability. Technically, expressivity is studied through circuit-function analysis, such as quantum signal processing, while trainability is analyzed using dynamical-Lie-algebra (DLA) methods. To support certified QNN design, we formalize these major components of QNN theory in a connected lean 4 development checked by a proof kernel, where every analytic input is either proved or exposed as a named hypothesis. On the expressivity side, we prove exact if-and-only-if characterizations of single-qubit QNNs, a resource-counted quantum phase processing theorem, and an overparameterization ceiling that bounds the quantum Fisher information rank by the DLA dimension. On the trainability side, we derive the direct-sum loss-variance law through a de-circularized second-moment interface. A parameterized Casimir-uniqueness engine discharges the required inputs for fully controllable, orthogonal, and matchgate circuit families, while single-qubit and product-Clifford ensembles close the two-design assumptions directly. A capstone theorem pairs the conditional variance law with exact loss reconstruction in DLA coordinates. The development record identifies eight corrections and clarifications that were not explicit in the informal arguments. We expect this work to provide a machine-checkable foundation for QNN theory and a step toward AI-assisted or automated design of quantum machine learning algorithms.
As a hybrid of artificial intelligence and quantum computing, quantum neural networks (QNNs) have gained significant attention as a promising application on near-term, noisy intermediate-scale quantum devices. Conventional QNNs are described by parametrized quantum circuits, which perform unitary operations and measurements on quantum states. In this Letter, we propose a novel approach to enhance the expressivity of QNNs by incorporating randomness into quantum circuits. Specifically, we introduce a random layer, which contains single-qubit gates sampled from a trainable ensemble pooling. The prediction of QNN is then represented by an ensemble average over a classical function of measurement outcomes. We prove that our approach can accurately approximate arbitrary target operators using Uhlmann's theorem for majorization, which enables observable learning. Our proposal is demonstrated with extensive numerical experiments, including observable learning, Rényi entropy measurement, and image recognition. We find the expressivity of QNNs is enhanced by introducing randomness for multiple learning tasks, which could have broad application in quantum machine learning.