Abstract Predicting the performance of a Quantum Neural Network (QNN) on a given dataset before its training can save critical resources. However, obtaining such a priori information is, in general, very challenging. The Quantum Neural Tangent Kernel (QNTK) has recently emerged as a tool to mathematically describe the behavior of QNNs. Here, we provide practical guidelines for using the QNTK to diagnose the performance of a given QNN model. In particular, we link QNTK spectral features to the training dynamics, and we show how a first-order kernel approximation can predict the expected inference performance. By analyzing the interplay between the number of model parameters and of training samples, we identify a mismatch at the interpolation threshold: while the QNTK exhibits a double descent in generalization error, we observe that QNNs do not show this behavior in practice. This suggests that QNTK diagnostics are mostly reliable for overparametrized models well above the interpolation regime. Extensive numerical simulations across different architectures and datasets validate our approach. Our results demonstrate that QNTK diagnostics yields useful information about QNN behavior for sufficiently deep circuits, and enable detecting and addressing potential shortcomings in model design.
Abstract Predicting the performance of a Quantum Neural Network (QNN) on a given dataset before its training can save critical resources. However, obtaining such a priori information is, in general, very challenging. The Quantum Neural Tangent Kernel (QNTK) has recently emerged as a tool to mathematically describe the behavior of QNNs. Here, we provide practical guidelines for using the QNTK to diagnose the performance of a given QNN model. In particular, we link QNTK spectral features to the training dynamics, and we show how a first-order kernel approximation can predict the expected inference performance. By analyzing the interplay between the number of model parameters and of training samples, we identify a mismatch at the interpolation threshold: while the QNTK exhibits a double descent in generalization error, we observe that QNNs do not show this behavior in practice. This suggests that QNTK diagnostics are mostly reliable for overparametrized models well above the interpolation regime. Extensive numerical simulations across different architectures and datasets validate our approach. Our results demonstrate that QNTK diagnostics yields useful information about QNN behavior for sufficiently deep circuits, and enable detecting and addressing potential shortcomings in model design.
Abstract Recently, quantum neural networks or quantum–classical neural networks (qcNN) have been actively studied, as a possible alternative to the conventional classical neural network (cNN), but their practical and theoretically-guaranteed performance is still to be investigated. In contrast, cNNs and especially deep cNNs, have acquired several solid theoretical basis; one of those basis is the neural tangent kernel (NTK) theory, which can successfully explain the mechanism of various desirable properties of cNNs, particularly the global convergence in the training process. In this paper, we study a class of qcNN composed of a quantum data-encoder followed by a cNN. The quantum part is randomly initialized according to unitary 2-designs, which is an effective feature extraction process for quantum states, and the classical part is also randomly initialized according to Gaussian distributions; then, in the NTK regime where the number of nodes of the cNN becomes infinitely large, the output of the entire qcNN becomes a nonlinear function of the so-called projected quantum kernel. That is, the NTK theory is used to construct an effective quantum kernel, which is in general nontrivial to design. Moreover, NTK defined for the qcNN is identical to the covariance matrix of a Gaussian process, which allows us to analytically study the learning process. These properties are investigated in thorough numerical experiments; particularly, we demonstrate that the qcNN shows a clear advantage over fully classical NNs and qNNs for the problem of learning the quantum data-generating process.
A quantum neural network (QNN) is a parameterized mapping efficiently implementable on near-term Noisy Intermediate-Scale Quantum (NISQ) computers. It can be used for supervised learning when combined with classical gradient-based optimizers. Despite the existing empirical and theoretical investigations, the convergence of QNN training is not fully understood. Inspired by the success of the neural tangent kernels (NTKs) in probing into the dynamics of classical neural networks, a recent line of works proposes to study over-parameterized QNNs by examining a quantum version of tangent kernels. In this work, we study the dynamics of QNNs and show that contrary to popular belief it is qualitatively different from that of any kernel regression: due to the unitarity of quantum operations, there is a non-negligible deviation from the tangent kernel regression derived at the random initialization. As a result of the deviation, we prove the at-most sublinear convergence for QNNs with Pauli measurements, which is beyond the explanatory power of any kernel regression dynamics. We then present the actual dynamics of QNNs in the limit of over-parameterization. The new dynamics capture the change of convergence rate during training and implies that the range of measurements is crucial to the fast QNN convergence.
Quantum kernel method is one of the key approaches to quantum machine learning, which has the advantages that it does not require optimization and has theoretical simplicity. By virtue of these properties, several experimental demonstrations and discussions of the potential advantages have been developed so far. However, as is the case in classical machine learning, not all quantum machine learning models could be regarded as kernel methods. In this work, we explore a quantum machine learning model with a deep parameterized quantum circuit and aim to go beyond the conventional quantum kernel method. In this case, the representation power and performance are expected to be enhanced, while the training process might be a bottleneck because of the barren plateaus issue. However, we find that parameters of a deep enough quantum circuit do not move much from its initial values during training, allowing first-order expansion with respect to the parameters. This behavior is similar to the neural tangent kernel in the classical literatures, and such a deep variational quantum machine learning can be described by another emergent kernel, quantum tangent kernel. Numerical simulations show that the proposed quantum tangent kernel outperforms the conventional quantum kernel method for an ansatz-generated dataset. This work provides a new direction beyond the conventional quantum kernel method and explores potential power of quantum machine learning with deep parameterized quantum circuits.
The quantum kernel method is one of the key approaches to quantum machine learning, which has the advantage of not requiring optimization and its theoretical simplicity. By virtue of these properties, several experimental demonstrations and discussions of the potential advantages have been developed so far. However, as is the case in classical machine learning, not all quantum machine learning models could be regarded as kernel methods. In this work, we explore a quantum machine learning model with a deep parametrized quantum circuit and aim to go beyond the conventional quantum kernel method. In this case, the expressive power and performance are expected to be enhanced, while the training process might be a bottleneck because of the barren plateaus. Moreover, the high computational cost of gradient-based optimization and the large search space of the gradient-free optimization directly make the training intractable. However, we find that parameters of a deep enough quantum circuit do not move much from their initial values during training, allowing for a first-order expansion with respect to the parameters. This behavior is similar to that of the neural tangent kernel in classical machine learning, and such a quantum machine learning with deep variational quantum circuits can be described by another emergent kernel, the . We show that the proposed quantum tangent kernel has the potential to outperform the conventional quantum kernel method by performing a classification task on an ansatz-generated dataset. This work provides a different direction beyond the conventional quantum kernel method and explores the potential power of quantum machine learning with deep parametrized quantum circuits. Published by the American Physical Society 2024
Many fundamental properties of a quantum system are captured by its Hamiltonian and ground state. Despite the significance of ground states preparation (GSP), this task is classically intractable for large-scale Hamiltonians. Quantum neural networks (QNNs), which exert the power of modern quantum machines, have emerged as a leading protocol to conquer this issue. As such, how to enhance the performance of QNNs becomes a crucial topic in GSP. Empirical evidence showed that QNNs with handcraft symmetric ansatzes generally experience better trainability than those with asymmetric ansatzes, while theoretical explanations have not been explored. To fill this knowledge gap, here we propose the effective quantum neural tangent kernel (EQNTK) and connect this concept with over-parameterization theory to quantify the convergence of QNNs towards the global optima. We uncover that the advance of symmetric ansatzes attributes to their large EQNTK value with low effective dimension, which requests few parameters and quantum circuit depth to reach the over-parameterization regime permitting a benign loss landscape and fast convergence. Guided by EQNTK, we further devise a symmetric pruning (SP) scheme to automatically tailor a symmetric ansatz from an over-parameterized and asymmetric one to greatly improve the performance of QNNs when the explicit symmetry information of Hamiltonian is unavailable. Extensive numerical simulations are conducted to validate the analytical results of EQNTK and the effectiveness of SP.
Stochastic contextual bandits are fundamental for sequential decision-making but pose significant challenges for existing neural network-based algorithms, particularly when scaling to quantum neural networks (QNNs) due to issues such as massive over-parameterization, computational instability, and the barren plateau phenomenon. This paper introduces the Quantum Neural Tangent Kernel-Upper Confidence Bound (QNTK-UCB) algorithm, a novel algorithm that leverages the Quantum Neural Tangent Kernel (QNTK) to address these limitations.
By freezing the QNN at a random initialization and utilizing its static QNTK as a kernel for ridge regression, QNTK-UCB bypasses the unstable training dynamics inherent in explicit parameterized quantum circuit training while fully exploiting the unique quantum inductive bias. For a time horizon T and K actions, our theoretical analysis reveals a significantly improved parameter scaling of Ω((TK)3) for QNTK-UCB, a substantial reduction compared to Ω((TK)8) required by classical NeuralUCB algorithms for similar regret guarantees. Empirical evaluations on non-linear synthetic benchmarks and quantum-native variational quantum eigensolver tasks demonstrate QNTK-UCB's superior sample efficiency in low-data regimes. This work highlights how the inherent properties of QNTK provide implicit regularization and a sharper spectral decay, paving the way for achieving ``quantum advantage'' in online learning.