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Machine Learning

Hyperparameter importance and optimization of quantum neural networks across small datasets

Charles Moussa, Yash J. Patel, Vedran Dunjko, Thomas Bäck, Jan N. van Rijn

Published Aug 31, 2023• 25 citations
Publisher

Abstract

Abstract As restricted quantum computers become available, research focuses on finding meaningful applications. For example, in quantum machine learning, a special type of quantum circuit called a quantum neural network is one of the most investigated approaches. However, we know little about suitable circuit architectures or important model hyperparameters for a given task. In this work, we apply the functional ANOVA framework to the quantum neural network architectures to analyze which of the quantum machine learning hyperparameters are most influential for their predictive performance. We restrict our study to 7 open-source datasets from the OpenML-CC18 classification benchmark, which are small enough for simulations on quantum hardware with fewer than 20 qubits. Using this framework, three main levels of importance were identified, confirming expected patterns and revealing new insights. For instance, the learning rate is identified as the most important hyperparameter on all datasets, whereas the particular choice of entangling gates used is found to be the least important on all except for one dataset. In addition to identifying the relevant hyperparameters, for each of them, we also learned data-driven priors based on values that perform well on previously seen datasets, which can then be used to steer hyperparameter optimization processes. We utilize these priors in the hyperparameter optimization method hyperband and show that these improve performance against uniform sampling across all datasets by, on average, $$0.53 \%$$ 0.53 % , up to $$6.11 \%$$ 6.11 % , in cross-validation accuracy. We also demonstrate that such improvements hold on average regardless of the configuration hyperband is run with. Our work introduces new methodologies for studying quantum machine learning models toward quantum model selection in practice. All research code is made publicly available.

DOI
10.1007/s10994-023-06389-8

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Abstract As restricted quantum computers become available, research focuses on finding meaningful applications. For example, in quantum machine learning, a special type of quantum circuit called a quantum neural network is one of the most investigated approaches. However, we know little about suitable circuit architectures or important model hyperparameters for a given task. In this work, we apply the functional ANOVA framework to the quantum neural network architectures to analyze which of the quantum machine learning hyperparameters are most influential for their predictive performance. We restrict our study to 7 open-source datasets from the OpenML-CC18 classification benchmark, which are small enough for simulations on quantum hardware with fewer than 20 qubits. Using this framework, three main levels of importance were identified, confirming expected patterns and revealing new insights. For instance, the learning rate is identified as the most important hyperparameter on all datasets, whereas the particular choice of entangling gates used is found to be the least important on all except for one dataset. In addition to identifying the relevant hyperparameters, for each of them, we also learned data-driven priors based on values that perform well on previously seen datasets, which can then be used to steer hyperparameter optimization processes. We utilize these priors in the hyperparameter optimization method hyperband and show that these improve performance against uniform sampling across all datasets by, on average, 0.53%0.53 \%0.53% 0.53 % , up to 6.11%6.11 \%6.11% 6.11 % , in cross-validation accuracy. We also demonstrate that such improvements hold on average regardless of the configuration hyperband is run with. Our work introduces new methodologies for studying quantum machine learning models toward quantum model selection in practice. All research code is made publicly available.
In recent years, the field of machine learning has witnessed a paradigm shift with the emergence of hybrid quantum-classical neural networks. These networks combine the power of classical neural networks with the computational advantages offered by quantum variational circuits. This study presents a comprehensive survey of hybrid quantum-classical machine learning algorithms, focusing on their architecture, performance, and hyperparameter optimization techniques. Introducing the concept of hybrid quantum-classical machine learning and its significance in contemporary image classification tasks. It explores the theoretical foundations of quantum variational circuits and their integration with classical neural network architectures. Special attention is given to prominent algorithms such as Quantum Convolutional Neural Networks, Quanvolutional Neural Networks, and Quantum ResNet, each offering unique advantages in image classification tasks. A major aspect covered in this study is the hyperparameter optimization techniques employed in hybrid quantum-classical machine learning. The chapter discusses quantum-inspired optimization methods tailored for efficiently tuning the hyperparameters of complex neural network models. Through comparative analysis, the effectiveness of these optimization techniques is demonstrated in reducing computational overhead and improving model performance. Moreover, the study also delves into experimental results obtained from benchmarking hybrid quantum-classical models against traditional classical approaches. It highlights the accuracy variations observed across different quantum architectures and explores the impact of architectural permutations on model convergence. Insights gained from these experiments provide valuable guidance for researchers and practitioners seeking to leverage hybrid quantum-classical neural networks in real-world applications.
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.
While Quantum Convolutional Neural Networks (QCNNs) show great potential for image classification tasks, their application is hampered by the lack of systematic guidance for hyperparameter configuration. The selection process, which is often a matter of trial-and-error, leads to suboptimal and inefficient model performance. This research addresses this issue by constructing an experimental framework to perform a comprehensive sensitivity analysis of QCNN hyperparameters. Using a constrained grid search method, thousands of model configurations were evaluated on the MNIST, Fashion-MNIST, and CIFAR-10 datasets under two scenarios: an ideal environment and an environment with a realistic quantum noise model. Analysis using non-parametric statistical tests reveals that nearly all tested hyperparameter categories, including the optimizer, embedding method, ansatz architecture, reduction method, and cost function, have a statistically significant impact on performance. The choice of optimizer and data embedding method were found to be the two most crucial factors. A key finding of this study is that the choice of hyperparameters actively and significantly determines the model's robustness to noise, revealing a clear trade-off between optimal performance in ideal conditions and resilience in noisy ones. This research provides a practical, evidence-based guide that can help researchers prioritize tuning to achieve more effective and efficient QCNN performance.
The increasing capabilities of Machine Learning (ML) models go hand in hand with an immense amount of data and computational power required for training. Therefore, training is usually outsourced into HPC facilities, where we have started to experience limits in scaling conventional hardware, as theorized by Moore's law. Despite heavy parallelization and optimization efforts, current state-of-the-art ML models require weeks for training, which is associated with an enormousCO2CO_{2}CO2​footprint. Quantum Computing, and specifically Quantum Machine Learning (QML), can offer significant theoretical speed-ups and enhanced expressive power. However, training QML models requires tuning various hyperparameters, which is a nontrivial task, and suboptimal choices can highly affect the trainability and performance of the models. In this study, we identify main hyperparameters and collect data about the performance of QML models on real-world data. Notably, we build on existing work by also benchmarking different proposed parameter initialization strategies, which should help avoid trainability issues, such as Barren Plateaus. We compare different configurations and provide researchers with performance data and concrete suggestions for hyperparameter selection.
In this article, we investigate the applicability of quantum machine learning for classification tasks using two quantum classifiers from the Qiskit Python environment: the variational quantum circuit and the quantum kernel estimator (QKE). We provide a first evaluation on the performance of these classifiers when using a hyperparameter search on six widely known and publicly available benchmark datasets and analyze how their performance varies with the number of samples on two artificially generated test classification datasets. As quantum machine learning is based on unitary transformations, this paper explores data structures and application fields that could be particularly suitable for quantum advantages. Hereby, this paper introduces a novel dataset based on concepts from quantum mechanics using the exponential map of a Lie algebra. This dataset will be made publicly available and contributes a novel contribution to the empirical evaluation of quantum supremacy. We further compared the performance of VQC and QKE on six widely applicable datasets to contextualize our results. Our results demonstrate that the VQC and QKE perform better than basic machine learning algorithms, such as advanced linear regression models (Ridge and Lasso). They do not match the accuracy and runtime performance of sophisticated modern boosting classifiers such as XGBoost, LightGBM, or CatBoost. Therefore, we conclude that while quantum machine learning algorithms have the potential to surpass classical machine learning methods in the future, especially when physical quantum infrastructure becomes widely available, they currently lag behind classical approaches. Our investigations also show that classical machine learning approaches have superior performance classifying datasets based on group structures, compared to quantum approaches that particularly use unitary processes. Furthermore, our findings highlight the significant impact of different quantum simulators, feature maps, and quantum circuits on the performance of the employed quantum estimators. This observation emphasizes the need for researchers to provide detailed explanations of their hyperparameter choices for quantum machine learning algorithms, as this aspect is currently overlooked in many studies within the field. To facilitate further research in this area and ensure the transparency of our study, we have made the complete code available in a linked GitHub repository.
This study explores the performance of Quantum Support Vector Classifiers (QSVCs) and Quantum Neural Networks (QNNs) in comparison to classical models for machine learning tasks. By evaluating these models on the Iris and MNIST-PCA datasets, we find that quantum models tend to outperform classical approaches as the problem complexity increases. While QSVCs generally provide more consistent results, QNNs exhibit superior performance in higher-complexity tasks due to their increased quantum load. Additionally, we analyze the impact of hyperparameter tuning, showing that feature maps and ansatz configurations significantly influence model accuracy. We also compare the PennyLane and Qiskit frameworks, concluding that Qiskit provides better optimization and efficiency for our implementation. These findings highlight the potential of Quantum Machine Learning (QML) for complex classification problems and provide insights into model selection and optimization strategies