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arXiv:2407.15961 · Machine Learning Science and Technology

Benchmarking of quantum fidelity kernels for Gaussian process regression

Xuyang Guo, Jun Feng Dai, Roman V. Krems

Published Sep 1, 2024• 1 citation
arXivHTMLPDF

Abstract

Abstract Quantum computing algorithms have been shown to produce performant quantum kernels for machine-learning classification problems. Here, we examine the performance of quantum kernels for regression problems of practical interest. For an unbiased benchmarking of quantum kernels, it is necessary to construct the most optimal functional form of the classical kernels and the most optimal quantum kernels for each given data set. We develop an algorithm that uses an analog of the Bayesian information criterion to optimize the sequence of quantum gates used to estimate quantum kernels for Gaussian process models. The algorithm increases the complexity of the quantum circuits incrementally, while improving the performance of the resulting kernels, and is shown to yield much higher model accuracy with fewer quantum gates than a fixed quantum circuit ansatz. We demonstrate that quantum kernels thus obtained can be used to build accurate models of global potential energy surfaces (PES) for polyatomic molecules. The average interpolation error of the six-dimensional PES obtained with a random distribution of 2000 energy points is 16 cm−1 for H3O+, 15 cm−1 for H2CO and 88 cm−1 for HNO2. We show that a compositional optimization of classical kernels for Gaussian process regression converges to the same errors. This indicates that quantum kernels can achieve the same, though not better, expressivity as classical kernels for regression problems.

DOI
10.1088/2632-2153/ad7cc1

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Abstract Quantum computing algorithms have been shown to produce performant quantum kernels for machine-learning classification problems. Here, we examine the performance of quantum kernels for regression problems of practical interest. For an unbiased benchmarking of quantum kernels, it is necessary to construct the most optimal functional form of the classical kernels and the most optimal quantum kernels for each given data set. We develop an algorithm that uses an analog of the Bayesian information criterion to optimize the sequence of quantum gates used to estimate quantum kernels for Gaussian process models. The algorithm increases the complexity of the quantum circuits incrementally, while improving the performance of the resulting kernels, and is shown to yield much higher model accuracy with fewer quantum gates than a fixed quantum circuit ansatz. We demonstrate that quantum kernels thus obtained can be used to build accurate models of global potential energy surfaces (PES) for polyatomic molecules. The average interpolation error of the six-dimensional PES obtained with a random distribution of 2000 energy points is 16 cm−1 for H3O+, 15 cm−1 for H2CO and 88 cm−1 for HNO2. We show that a compositional optimization of classical kernels for Gaussian process regression converges to the same errors. This indicates that quantum kernels can achieve the same, though not better, expressivity as classical kernels for regression problems.
With gates of a quantum computer designed to encode multi-dimensional vectors, projections of quantum computer states onto specific qubit states can produce kernels of reproducing kernel Hilbert spaces. We show that quantum kernels obtained with a fixed ansatz implementable on current quantum computers can be used for accurate regression models of global potential energy surfaces (PESs) for polyatomic molecules. To obtain accurate regression models, we apply Bayesian optimization to maximize marginal likelihood by varying the parameters of the quantum gates. This yields Gaussian process models with quantum kernels. We illustrate the effect of qubit entanglement in the quantum kernels and explore the generalization performance of quantum Gaussian processes by extrapolating global six-dimensional PESs in the energy domain.
Abstract Gaussian process regression is a well-established Bayesian machine learning method. We propose a new approach to Gaussian process regression using quantum kernels based on parameterized quantum circuits. By employing a hardware-efficient feature map and careful regularization of the Gram matrix, we demonstrate that the variance information of the resulting quantum Gaussian process can be preserved. We also show that quantum Gaussian processes can be used as a surrogate model for Bayesian optimization, a task that critically relies on the variance of the surrogate model. To demonstrate the performance of this quantum Bayesian optimization algorithm, we apply it to the hyperparameter optimization of a machine learning model which performs regression on a real-world dataset. We benchmark the quantum Bayesian optimization against its classical counterpart and show that quantum version can match its performance.
While quantum machine learning (ML) has been proposed to be one of the most promising applications of quantum computing, how to build quantum ML models that outperform classical ML remains a major open question. Here, we demonstrate a Bayesian algorithm for constructing quantum kernels for support vector machines that adapts quantum gate sequences to data. The algorithm increases the complexity of quantum circuits incrementally by appending quantum gates selected with Bayesian information criterion as circuit selection metric and Bayesian optimization of the parameters of the locally optimal quantum circuits identified. The performance of the resulting quantum models for the classification problems considered here significantly exceeds that of optimized classical models with conventional kernels.
Abstract Quantum and classical machine learning are fundamentally connected through kernel methods, with kernels serving as inner products of feature vectors in high-dimensional spaces, forming their foundation. Among commonly used kernels, the Gaussian kernel plays a prominent role in radial basis function neural network (RBFNN) for regression tasks. Nonetheless, the localized response property of the Gaussian kernel, which emphasizes relationships between nearby data points, limits its capacity to model interactions among more distant data points. As a result, it may potentially overlook the broader structural dependencies present within the dataset. In contrast, quantum kernels are commonly evaluated by explicitly generating quantum states and computing their inner products, thus leveraging additional quantum dimensions and capturing more intricate and complex data patterns. With the motivation of overcoming the problem above, we develop a hybrid quantum–classical model, called quantum kernel-based feedforward neural network (QKFNN) by leveraging quantum kernel methods (QKMs) to improve the prediction accuracy of RBFNN. In this study, we begin with a comprehensive introduction to QKMs, after which we present the architecture of QKFNN. To further refine model performance, an optimization strategy based on the general unitary transformation that involves a rotation factor is employed to obtain an optimized quantum kernel. The effectiveness of QKFNN is validated through experiments on synthetic and real-world datasets.
Quantum computers have the opportunity to be transformative for a variety of computational tasks. Recently, there have been proposals to use the unsimulatably of large quantum devices to perform regression, classification, and other machine learning tasks with quantum advantage by using kernel methods. While unsimulatably is a necessary condition for quantum advantage in machine learning, it is not sufficient, as not all kernels are equally effective. Here, we study the use of quantum computers to perform the machine learning tasks of one- and multi-dimensional regression, as well as reinforcement learning, using Gaussian Processes. By using approximations of performant classical kernels enhanced with extra quantum resources, we demonstrate that quantum devices, both in simulation and on hardware, can perform machine learning tasks at least as well as, and many times better than, the classical inspiration. Our informed kernel design demonstrates a path towards effectively utilizing quantum devices for machine learning tasks.
Gaussian processes (GPs) are flexible nonparametric Bayesian priors over functions and are widely used in regression, time-series modelling, and Bayesian optimisation. Yet their performance is often bottlenecked by the choice of covariance kernel, especially when the relevant correlations are unknown or inherently non-stationary. In this work, we put forward a NISQ-compatible framework that uses a quantum device as a generator of local quantum kernels for GP learning. At a high level, shallow, geometry-aware randomly parametrized circuits with area-law entanglement encode inputs into many-qubit states, and few-body Pauli measurements-estimated efficiently via classical shadows-produce quantum feature vectors that are subsequently wrapped into classical scalar kernels. A multiplekernel learning layer then fits a convex mixture of these quantum kernels by maximizing the GP marginal likelihood, so that all heavy optimisation remains on the classical side, while the quantum hardware is used solely for kernel estimation. On synthetic regression tasks, we find that the learned mixture can approximate both stationary and non-stationary covariances, achieving high kernel alignment and accurate predictions. Taken together, these results suggest that local quantum kernels can in principle form a family of flexible GP covariance learners within realistic NISQ resource budgets.