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.
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 This work introduces a novel hybrid quantum-classical machine learning framework in which a Reinforcement Learning (RL) agent autonomously constructs quantum circuits to optimize kernels for a Quantum Support Vector Classifier (QSVC). Unlike traditional approaches that rely on fixed or manually designed quantum feature maps, the proposed method employs a Deep Q-Network (DQN) agent to dynamically select quantum gates and their parameters. These configurations define a parameterized quantum circuit whose fidelity-based kernel is used to perform classification tasks. The RL agent is trained to maximize classification accuracy by interacting with an environment that evaluates circuit performance. Experiments conducted on a realistic and potentially biased educational dataset demonstrate that the RL-optimized QSVC outperforms both classical SVC and standard QSVC baselines in terms of accuracy and fairness. Furthermore, SHAP-based explainability analysis reveals a reduction in model bias, suggesting improved interpretability and robustness. This study highlights the potential of reinforcement learning for automated quantum circuit design and kernel optimization in quantum machine learning.
Quantum machine learning has emerged as a promising frontier, leveraging the principles of quantum computing to enhance classical algorithms. This paper proposes an optimized Quantum Support Vector Classifier (QSVC) for the classification of the MNIST dataset (a benchmark in handwritten digit recognition). We employ a Chebyshev Parameterized Quantum Circuit (PQC) with an increased number of qubits and layers, and utilize an existing projected quantum kernel method to effectively capture the complex patterns in the data. To enhance model robustness, data augmentation techniques are applied, and dimensionality reduction is performed using Principal Component Analysis (PCA). The proposed QSVC demonstrates competitive accuracy on both the training and testing datasets, highlighting the potential of quantum kernel methods in practical machine learning applications. A comparative analysis with classical Support Vector Machines (SVM) demonstrates the feasibility of quantum methods for high-dimensional classification tasks. Additionally, we investigate the impact of varying the number of qubits in the quantum circuit, providing in-depth insights into the scalability and performance trade-offs of quantum kernel methods.
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.
The data encoding circuits used in quantum support vector machine (QSVM) kernels play a crucial role in their classification accuracy. However, manually designing these circuits poses significant challenges in terms of time and performance. To address this, we leverage the GASP (Genetic Algorithm for State Preparation) framework for gate sequence selection in QSVM kernel circuits. We explore supervised and unsupervised kernel loss functions' impact on encoding circuit optimisation and evaluate them on diverse datasets for binary and multiple-class scenarios. Benchmarking against classical and quantum kernels reveals GA-generated circuits matching or surpassing standard techniques. We analyse the relationship between test accuracy and quantum kernel entropy, with results indicating a positive correlation. Our automated framework reduces trial and error, and enables improved QSVM based machine learning performance for finance, healthcare, and materials science applications.
The quantum support vector machines (QSVMs) offer a paradigm change that may leverage quantum mechanical processes to outperform traditional support vector machines (SVMs) in high-dimensional and nonlinear classification tasks. These machines are located at the crossroads of supervised machine learning and quantum computing. The purpose of this chapter is to provide a comprehensive technical analysis of QSVMs, with a particular emphasis on the use of variation quantum circuits for implicit feature space transformations and the development of these circuits within the context of quantum kernel estimation. Through the use of quantum state preparation and interference, we provide a comprehensive explanation of the possible fabrication of quantum kernels that are based on inner product evaluations in exponentially huge Hilbert spaces. When it comes to boosting model expressivity beyond classical limits, the importance that entanglement and quantum feature mapping play is specifically stressed. In addition to this, we investigate algorithmic implementations on noisy intermediate-scale quantum (NISQ) hardware, focusing on problems associated with quantum decoherence, gate fidelity, and loop depth optimization. Several fields, including quantum-enhanced drug discovery, anomaly detection in quantum sensor networks, fault classification in quantum error correction, and portfolio optimization, are now the focus of research that is being conducted in order to develop real-world applications. This chapter comes to a close with an analysis of the existing theoretical limits, resource needs, and future perspectives for the use of QSVMs in machine learning applications in order to achieve a quantum advantage. In order to facilitate the development of scalable quantum machine learning models that are founded on strong mathematical and computational notions, this synthesis is geared at academics and practitioners.
This paper introduces a Bayesian Optimization-based Multiple Kernel Quantum Support Vector Machine (BO-MKQSVM) to overcome the limitations of traditional Quantum Support Vector Machines (QSVMs), where a single kernel's representational power is insufficient, and multi-kernel weight optimization is complex. By integrating multiple quantum feature maps and leveraging Bayesian Optimization, the method automatically tunes kernel weights and regularization parameters, thereby enhancing model performance and generalization ability in small-sample classification. Experiments on publicly available datasets, including Iris, Fertility, and Immunotherapy, show that BO-MKQSVM outperforms classical models such as SVM, Random Forest, Gradient Boosting Decision Trees, and Multilayer Perceptrons in accuracy, recall, and F1-score, demonstrating superior classification performance and robustness.