Quantum Kernels Research Articles

On the Applicability of Quantum Machine Learning.

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.

Numerical evidence against advantage with quantum fidelity kernels on classical data

Quantum machine learning techniques are commonly considered one of the most promising candidates for demonstrating practical quantum advantage. In particular, quantum kernel methods have been demonstrated to be able to learn certain classically intractable functions efficiently if the kernel is well aligned with the target function. In the more general case, quantum kernels are known to suffer from exponential ``flattening'' of the spectrum as the number of qubits grows, preventing generalization and necessitating the control of the inductive bias by hyperparameters. We show that the general-purpose hyperparameter-tuning techniques proposed to improve the generalization of quantum kernels lead to the kernel becoming well approximated by a classical kernel, removing the possibility of quantum advantage. We provide extensive numerical evidence for this phenomenon utilizing multiple previously studied quantum feature maps and both synthetic and real data. Our results show that unless novel techniques are developed to control the inductive bias of quantum kernels, they are unlikely to provide a quantum advantage on classical data that lacks special structure.

Optimizing Quantum Classification Algorithms on Classical Benchmark Datasets.

The discovery of quantum algorithms offering provable advantages over the best known classical alternatives, together with the parallel ongoing revolution brought about by classical artificial intelligence, motivates a search for applications of quantum information processing methods to machine learning. Among several proposals in this domain, quantum kernel methods have emerged as particularly promising candidates. However, while some rigorous speedups on certain highly specific problems have been formally proven, only empirical proof-of-principle results have been reported so far for real-world datasets. Moreover, no systematic procedure is known, in general, to fine tune and optimize the performances of kernel-based quantum classification algorithms. At the same time, certain limitations such as kernel concentration effects-hindering the trainability of quantum classifiers-have also been recently pointed out. In this work, we propose several general-purpose optimization methods and best practices designed to enhance the practical usefulness of fidelity-based quantum classification algorithms. Specifically, we first describe a data pre-processing strategy that, by preserving the relevant relationships between data points when processed through quantum feature maps, substantially alleviates the effect of kernel concentration on structured datasets. We also introduce a classical post-processing method that, based on standard fidelity measures estimated on a quantum processor, yields non-linear decision boundaries in the feature Hilbert space, thus achieving the quantum counterpart of the radial basis functions technique that is widely employed in classical kernel methods. Finally, we apply the so-called quantum metric learning protocol to engineer and adjust trainable quantum embeddings, demonstrating substantial performance improvements on several paradigmatic real-world classification tasks.

Quantum AI simulator using a hybrid CPU–FPGA approach

The quantum kernel method has attracted considerable attention in the field of quantum machine learning. However, exploring the applicability of quantum kernels in more realistic settings has been hindered by the number of physical qubits current noisy quantum computers have, thereby limiting the number of features encoded for quantum kernels. Hence, there is a need for an efficient, application-specific simulator for quantum computing by using classical technology. Here we focus on quantum kernels empirically designed for image classification and demonstrate a field programmable gate arrays (FPGA) implementation. We show that the quantum kernel estimation by our heterogeneous CPU–FPGA computing is 470 times faster than that by a conventional CPU implementation. The co-design of our application-specific quantum kernel and its efficient FPGA implementation enabled us to perform one of the largest numerical simulations of a gate-based quantum kernel in terms of features, up to 780-dimensional features. We apply our quantum kernel to classification tasks using the Fashion-MNIST dataset and show that our quantum kernel is comparable to Gaussian kernels with the optimized hyperparameter.

Quantum Advantage Seeker with Kernels (QuASK): a software framework to speed up the research in quantum machine learning

Exploiting the properties of quantum information to the benefit of machine learning models is perhaps the most active field of research in quantum computation. This interest has supported the development of a multitude of software frameworks (e.g. Qiskit, Pennylane, Braket) to implement, simulate, and execute quantum algorithms. Most of them allow us to define quantum circuits, run basic quantum algorithms, and access low-level primitives depending on the hardware such software is supposed to run. For most experiments, these frameworks have to be manually integrated within a larger machine learning software pipeline. The researcher is in charge of knowing different software packages, integrating them through the development of long code scripts, analyzing the results, and generating the plots. Long code often leads to erroneous applications, due to the average number of bugs growing proportional with respect to the program length. Moreover, other researchers will struggle to understand and reproduce the experiment, due to the need to be familiar with all the different software frameworks involved in the code script. We propose QuASK, an open-source quantum machine learning framework written in Python that aids the researcher in performing their experiments, with particular attention to quantum kernel techniques. QuASK can be used as a command-line tool to download datasets, pre-process them, quantum machine learning routines, analyze and visualize the results. QuASK implements most state-of-the-art algorithms to analyze the data through quantum kernels, with the possibility to use projected kernels, (gradient-descent) trainable quantum kernels, and structure-optimized quantum kernels. Our framework can also be used as a library and integrated into pre-existing software, maximizing code reuse.

Quantum angle encoding with learnable rotation applied to quantum–classical convolutional neural networks

Quantum Machine Learning (QML) has experienced rapid progress in recent years due to the development of Noisy Intermediate-Scale Quantum (NISQ) devices and quantum simulators. Two key elements must be minimized To maintain acceptable computational complexity in QML: the number of qubits required to encode classical data and the number of quantum gates. This paper proposes a novel angle encoding with learnable rotation to drastically reduce the qubits and circuit depth from O(N) to O(⌈log2(N)⌉) qubits, and only N parameterized gates, where N is the input size. Additionally, an extended quantum convolutional layer is introduced with multiple quantum circuits (quantum kernel) that allow for the configuration of any arbitrary size, stride, and dilation analogous to a classical convolutional layer. The proposed quantum convolutional layer learns multiple feature maps with a single quantum kernel while reducing computational cost by employing angle encoding with learnable rotation. Extensive experiments were performed by comparing diverse types of quantum convolutional configurations in a Quantum Convolutional Neural Network (QCNN) over a balanced subset of the MNIST and Fashion-MNIST datasets, achieving an accuracy of 0.90 and 0.7850, respectively.

Quantum Phase Recognition via Quantum Kernel Methods

The application of quantum computation to accelerate machine learning algorithms is one of the most promising areas of research in quantum algorithms. In this paper, we explore the power of quantum learning algorithms in solving an important class of Quantum Phase Recognition (QPR) problems, which are crucially important in understanding many-particle quantum systems. We prove that, under widely believed complexity theory assumptions, there exists a wide range of QPR problems that cannot be efficiently solved by classical learning algorithms with classical resources. Whereas using a quantum computer, we prove the efficiency and robustness of quantum kernel methods in solving QPR problems through Linear order parameter Observables. We numerically benchmark our algorithm for a variety of problems, including recognizing symmetry-protected topological phases and symmetry-broken phases. Our results highlight the capability of quantum machine learning in predicting such quantum phase transitions in many-particle systems.

Application of quantum computing to a linear non-Gaussian acyclic model for novel medical knowledge discovery.

Recently, the utilization of real-world medical data collected from clinical sites has been attracting attention. Especially as the number of variables in real-world medical data increases, causal discovery becomes more and more effective. On the other hand, it is necessary to develop new causal discovery algorithms suitable for small data sets for situations where sample sizes are insufficient to detect reasonable causal relationships, such as rare diseases and emerging infectious diseases. This study aims to develop a new causal discovery algorithm suitable for a small number of real-world medical data using quantum computing, one of the emerging information technologies attracting attention for its application in machine learning. In this study, a new algorithm that applies the quantum kernel to a linear non-Gaussian acyclic model, one of the causal discovery algorithms, is developed. Experiments on several artificial data sets showed that the new algorithm proposed in this study was more accurate than existing methods with the Gaussian kernel under various conditions in the low-data regime. When the new algorithm was applied to real-world medical data, a case was confirmed in which the causal structure could be correctly estimated even when the amount of data was small, which was not possible with existing methods. Furthermore, the possibility of implementing the new algorithm on real quantum hardware was discussed. This study suggests that the new proposed algorithm using quantum computing might be a good choice among the causal discovery algorithms in the low-data regime for novel medical knowledge discovery.

Quantum kernel methods for solving regression problems and differential equations

We propose several approaches for solving regression problems and differential equations (DEs) with quantum kernel methods. We compose quantum models as weighted sums of kernel functions, where variables are encoded using feature maps and model derivatives are represented using automatic differentiation of quantum circuits. While previously quantum kernel methods primarily targeted classification tasks, here we consider their applicability to regression tasks, based on available data and differential constraints. We use two strategies to approach these problems. First, we devise a mixed model regression with a trial solution represented by kernel-based functions, which is trained to minimize a loss for specific differential constraints or datasets. Second, we use support vector regression that accounts for the structure of differential equations. The developed methods are capable of solving both linear and nonlinear systems. Contrary to prevailing hybrid variational approaches for parametrized quantum circuits, we perform training of the weights of the model classically. Under certain conditions this corresponds to a convex optimization problem, which can be solved with provable convergence to global optimum of the model. The proposed approaches also favor hardware implementations, as optimization only uses evaluated Gram matrices, but require a quadratic number of function evaluations. We highlight trade-offs when comparing our methods to those based on variational quantum circuits such as the recently proposed differentiable quantum circuits approach. The proposed methods offer potential quantum enhancement through the rich kernel representations using the power of quantum feature maps, and start the quest towards provably trainable quantum DE solvers.

Compositional optimization of quantum circuits for quantum kernels of support vector machines

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.

QASMBench: A Low-Level Quantum Benchmark Suite for NISQ Evaluation and Simulation

The rapid development of quantum computing (QC) in the NISQ era urgently demands a low-level benchmark suite and insightful evaluation metrics for characterizing the properties of prototype NISQ devices, the efficiency of QC programming compilers, schedulers and assemblers, and the capability of quantum system simulators in a classical computer. In this work, we fill this gap by proposing a low-level, easy-to-use benchmark suite called QASMBench based on the OpenQASM assembly representation. It consolidates commonly used quantum routines and kernels from a variety of domains including chemistry, simulation, linear algebra, searching, optimization, arithmetic, machine learning, fault tolerance, cryptography, and so on, trading-off between generality and usability. To analyze these kernels in terms of NISQ device execution, in addition to circuit width and depth, we propose four circuit metrics including gate density, retention lifespan, measurement density, and entanglement variance, to extract more insights about the execution efficiency, the susceptibility to NISQ error, and the potential gain from machine-specific optimizations. Applications in QASMBench can be launched and verified on several NISQ platforms, including IBM-Q, Rigetti, IonQ and Quantinuum. For evaluation, we measure the execution fidelity of a subset of QASMBench applications on 12 IBM-Q machines through density matrix state tomography, comprising 25K circuit evaluations. We also compare the fidelity of executions among the IBM-Q machines, the IonQ QPU and the Rigetti Aspen M-1 system. QASMBench is released at: http://github.com/pnnl/QASMBench .

Quantum machine learning framework for virtual screening in drug discovery: a prospective quantum advantage

Machine Learning for ligand based virtual screening (LB-VS) is an important in-silico tool for discovering new drugs in a faster and cost-effective manner, especially for emerging diseases such as COVID-19. In this paper, we propose a general-purpose framework combining a classical Support Vector Classifier algorithm with quantum kernel estimation for LB-VS on real-world databases, and we argue in favor of its prospective quantum advantage. Indeed, we heuristically prove that our quantum integrated workflow can, at least in some relevant instances, provide a tangible advantage compared to state-of-art classical algorithms operating on the same datasets, showing strong dependence on target and features selection method. Finally, we test our algorithm on IBM Quantum processors using ADRB2 and COVID-19 datasets, showing that hardware simulations provide results in line with the predicted performances and can surpass classical equivalents.

Kernel-based quantum regressor models learning non-Markovianity

Quantum machine learning is a growing research field that aims to perform machine learning tasks assisted by a quantum computer. Kernel-based quantum machine learning models are paradigmatic examples where the kernel involves quantum states, and the Gram matrix is calculated from the overlap between these states. With the kernel at hand, a regular machine learning model is used for the learning process. In this paper we investigate the quantum support vector machine and quantum kernel ridge models to predict the degree of non-Markovianity of a quantum system. We perform digital quantum simulation of amplitude damping and phase damping channels to create our quantum dataset. We elaborate on different kernel functions to map the data and kernel circuits to compute the overlap between quantum states. We show that our models deliver accurate predictions that are comparable with the fully classical models.

Universal expressiveness of variational quantum classifiers and quantum kernels for support vector machines

Machine learning is considered to be one of the most promising applications of quantum computing. Therefore, the search for quantum advantage of the quantum analogues of machine learning models is a key research goal. Here, we show that variational quantum classifiers and support vector machines with quantum kernels can solve a classification problem based on the k-FORRELATION problem, which is known to be PROMISEBQP-complete. Because the PROMISEBQP complexity class includes all Bounded-Error Quantum Polynomial-Time (BQP) decision problems, our results imply that there exists a feature map and a quantum kernel that make variational quantum classifiers and quantum kernel support vector machines efficient solvers for any BQP problem. Hence, this work implies that their feature map and quantum kernel, respectively, can be designed to have a quantum advantage for any classification problem that cannot be classically solved in polynomial time but contrariwise by a quantum computer.

Application of the Quantum Kernel Algorithm on the Particle Identification at the BESIII Experiment

Particle identification is one of most fundamental tools in various particle physics experiments. For the BESIII experiment on the BEPCII, the realization of numerous physical goals heavily relies on advanced particle identification algorithms. In recent years, the emerging of quantum machine learning could potentially arm particle physics experiments with a powerful new toolbox. In this work, targeting at the muon/pion discrimination problem at BESIII, we have developed a quantum SVM classifier for the Noisy Intermediate-Scale Quantum (NISQ) device. By studying and optimizing various encoding circuits, the quantum SVM trained with the BESIII MC data shows comparable discrimination power than other traditional machine learning models. This has demonstrated the potential of using quantum machine learning techniques to form a new approach for particle identification in particle physics experiments. In this talk, we present the application of the quantum SVM for particle identification at BESIII, and demonstrate how to construct and optimize the quantum kernel. Furthermore, we present results obtained from the noisy simulator as well as the small-scale hardware to show the potential advantage of the quantum SVM algorithm.

Quantum machine learning of large datasets using randomized measurements

Quantum computers promise to enhance machine learning for practical applications. Quantum machine learning for real-world data has to handle extensive amounts of high-dimensional data. However, conventional methods for measuring quantum kernels are impractical for large datasets as they scale with the square of the dataset size. Here, we measure quantum kernels using randomized measurements. The quantum computation time scales linearly with dataset size and quadratic for classical post-processing. While our method scales in general exponentially in qubit number, we gain a substantial speed-up when running on intermediate-sized quantum computers. Further, we efficiently encode high-dimensional data into quantum computers with the number of features scaling linearly with the circuit depth. The encoding is characterized by the quantum Fisher information metric and is related to the radial basis function kernel. Our approach is robust to noise via a cost-free error mitigation scheme. We demonstrate the advantages of our methods for noisy quantum computers by classifying images with the IBM quantum computer. To achieve further speedups we distribute the quantum computational tasks between different quantum computers. Our method enables benchmarking of quantum machine learning algorithms with large datasets on currently available quantum computers.

Quantum kernel logistic regression based Newton method

Kernel logistic regression (KLR) is a powerful machine learning model for classification, which has wide applications in pattern recognition. However, classical KLR algorithm is computationally expensive when dealing with big data sets. Since quantum technique exhibits a computational advantages in tackling machine learning problems, we devise a quantum KLR algorithm. Specifically, our algorithm makes use of quantum inner product estimation to prepare the desired state and then performs quantum singular value transformation based on the block-encoding framework to obtain the optimal model parameters. It is theoretically demonstrated that our algorithm has an exponential speedup over its classical counterpart.

ИССЛЕДОВАНИЕ КВАНТОВОЙ ВЫЧИСЛИТЕЛЬНОЙ СИСТЕМЫ И РЕАЛИЗАЦИЯ КВАНТОВОГО ЯДРА НА ПЛИС

The quantum core method is one of the most important methods in quantum machine learning.However, the number of features used for quantum nuclei is limited to a few dozen features.The block product state structure is used as a quantum feature map and the implementation ofprogrammable gate matrices is demonstrated. The relevance of these studies lies in the mathematicaland software modeling and implementation of a quantum computing system as part of thedevelopment of the implementation of a quantum core on FPGA for solving classes of problems ofa classical nature. The scientific novelty of this research area is the development of a hybrid simulatorof the quantum cores of a central processing unit (CPU) and a programmable logic integratedcircuit (FPGA) several orders of magnitude faster than a conventional quantum computingsimulator. This joint development of the implemented quantum core and its efficient FPGA implementation allowed numerical simulation of the quantum core based on gates in terms of inputfeatures, up to 780-dimensional features using 4000 samples. We applied the quantum kernel toimage classification problems using the Fashion-MNIST dataset and showed that the quantumkernel is comparable to Gaussian kernels with optimized throughput. The analysis of the work inthis field has shown that a new qualitative level has now been reached, opening up promising opportunitiesfor the implementation of multi-qubit quantum computing. The prospects for implementationand development are connected not only with technological capabilities, but also with solvingthe issues of building effective quantum systems for solving actual mathematical problems,cryptography problems and control (optimization) problems.

Performance of quantum kernel on initial learning process

For many manufacturing companies, the production line is very important. In recent years, the number of small-quantity, high-mix products have been increasing, and the identification of good and defective products must be carried out efficiently. At that time, machine learning is a very important issue on shipping inspection using small amounts of data. Quantum machine learning is one of most exciting prospective applications of quantum technologies. SVM using kernel estimation is one of most popular methods for classifiers. Our purpose is to search quantum advantage on classifier to enable us to classifier in inspection test for small size datasets. In this study, we made clear the difference between classical and quantum kernel learning in initial state and propose analysis of learning process by plotting ROC space. To meet the purpose, we investigated the effect of each feature map compared to classical one, using evaluation index. The simulation results show that the learning model construction process between quantum and classical kernel learning is different in initial state. Moreover, the result indicates that the learning model of quantum kernel is the method to decrease the false positive rate (FPR) from high FPR, keeping high true positive rates on several datasets. We demonstrate that learning process on quantum kernel is different from classical one in initial state and plotting to ROC space graph is effective when we analyse the learning model process.

Noisy quantum kernel machines

In the noisy intermediate-scale quantum era, an important goal is the conception of implementable algorithms that exploit the rich dynamics of quantum systems and the high dimensionality of the underlying Hilbert spaces to perform tasks while prescinding from noise-proof physical systems. An emerging class of quantum learning machines is that based on the paradigm of quantum kernels. Here, we study how dissipation and decoherence affect their performance. We address this issue by investigating the expressivity and the generalization capacity of these models within the framework of kernel theory. We introduce and study the effective kernel rank, a figure of merit that quantifies the number of independent features a noisy quantum kernel is able to extract from input data. Moreover, we derive an upper bound on the generalization error of the model that involves the average purity of the encoded states. Thereby we show that decoherence and dissipation can be seen as an implicit regularization for the quantum kernel machines. As an illustrative example, we report exact finite-size simulations of machines based on chains of driven-dissipative quantum spins to perform a classification task, where the input data are encoded into the driving fields and the quantum physical system is fixed. We determine how the performance of noisy kernel machines scales with the number of nodes (chain sites) as a function of decoherence and examine the effect of imperfect measurements.