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Partial differential equations (PDEs) are crucial for modeling various physical phenomena such as heat transfer, fluid flow, and electromagnetic waves. In computer-aided engineering (CAE), the ability to handle fine resolutions and large computational models is essential for improving product performance and reducing development costs. However, solving large-scale PDEs, particularly for systems with spatially varying material properties, poses significant computational challenges. In this paper, we propose a quantum algorithm for solving second-order linear PDEs of non-conservative systems with spatially varying parameters, using the linear combination of Hamiltonian simulation (LCHS) method. Our approach transforms those PDEs into ordinary differential equations represented by qubit operators, through spatial discretization using the finite difference method. Then, we provide an algorithm that efficiently constructs the operator corresponding to the spatially varying parameters of PDEs via a logic minimization technique, which reduces the number of terms and subsequently the circuit depth. We also develop a scalable method for realizing a quantum circuit for LCHS, using a tensor-network-based technique, specifically a matrix product state (MPS). We validate our method with applications to the acoustic equation with spatially varying parameters and the dissipative heat equation. Our approach includes a detailed recipe for constructing quantum circuits for PDEs, leveraging efficient encoding of spatially varying parameters of PDEs and scalable implementation of LCHS, which we believe marks a significant step towards advancing quantum computing's role in solving practical engineering problems., Comment: 21 pages, 5 figures

Recently, the importance of analysing data and collecting valuable insight efficiently has been increasing in various fields. Estimating mutual information (MI) plays a critical role to investigate the relationship among multiple random variables with a nonlinear correlation. Particularly, the task to determine whether they are independent or not is called the independence test, whose core subroutine is estimating MI from given data. It is a fundamental tool in statistics and data analysis that can be applied in a wide range of application such as hypothesis testing, causal discovery and more. In this paper, we propose a method for estimating mutual information using the quantum kernel. We investigate the performance under various problem settings, such as different sample size or the shape of the probability distribution. As a result, the quantum kernel method showed higher performance than the classical one under the situation that the number of samples is small, the variance is large or the variables posses highly non-linear relationships. We discuss this behavior in terms of the central limit theorem and the structure of the corresponding quantum reproducing kernel Hilbert space., Comment: 20 pages, 10 figures

Integration of quantum chemistry simulations, machine learning techniques, and optimization calculations is expected to accelerate material discovery by making large chemical spaces amenable to computational study; a challenging task for classical computers. In this work, we develop a combined quantum-classical computing scheme involving the computational-basis Variational Quantum Deflation (cVQD) method for calculating excited states of a general classical Hamiltonian, such as Ising Hamiltonian. We apply this scheme to the practical use case of generating photochromic diarylethene (DAE) derivatives for photopharmacology applications. Using a data set of 384 DAE derivatives quantum chemistry calculation results, we show that a factorization-machine-based model can construct an Ising Hamiltonian to accurately predict the wavelength of maximum absorbance of the derivatives, $\lambda_{\rm max}$, for a larger set of 4096 DAE derivatives. A 12-qubit cVQD calculation for the constructed Ising Hamiltonian provides the ground and first four excited states corresponding to five DAE candidates possessing large $\lambda_{\rm max}$. On a quantum simulator, results are found to be in excellent agreement with those obtained by an exact eigensolver. Utilizing error suppression and mitigation techniques, cVQD on a real quantum device produces results with accuracy comparable to the ideal calculations on a simulator. Finally, we show that quantum chemistry calculations for the five DAE candidates provides a path to achieving large $\lambda_{\rm max}$ and oscillator strengths by molecular engineering of DAE derivatives. These findings pave the way for future work on applying hybrid quantum-classical approaches to large system optimization and the discovery of novel materials., Comment: 13pages, 9 figures

Quantum computing has a potential to accelerate the data processing efficiency, especially in machine learning, by exploiting special features such as the quantum interference. The major challenge in this application is that, in general, the task of loading a classical data vector into a quantum state requires an exponential number of quantum gates. The approximate amplitude encoding (AAE) method, which uses a variational means to approximately load a given real-valued data vector into the amplitude of a quantum state, was recently proposed as a general approach to this problem mainly for near-term devices. However, AAE cannot load a complex-valued data vector, which narrows its application range. In this work, we extend AAE so that it can handle a complex-valued data vector. The key idea is to employ the fidelity distance as a cost function for optimizing a parameterized quantum circuit, where the classical shadow technique is used to efficiently estimate the fidelity and its gradient. We apply this algorithm to realize the complex-valued-kernel binary classifier called the compact Hadamard classifier, and then give a numerical experiment showing that it enables classification of Iris dataset and credit card fraud detection., Comment: 13 pages, 8 figures

Generative modeling is an unsupervised machine learning framework, that exhibits strong performance in various machine learning tasks. Recently we find several quantum version of generative model, some of which are even proven to have quantum advantage. However, those methods are not directly applicable to construct a generative model for learning a set of quantum states, i.e., ensemble. In this paper, we propose a quantum generative model that can learn quantum ensemble, in an unsupervised machine learning framework. The key idea is to introduce a new loss function calculated based on optimal transport loss, which have been widely used in classical machine learning due to its several good properties; e.g., no need to ensure the common support of two ensembles. We then give in-depth analysis on this measure, such as the scaling property of the approximation error. We also demonstrate the generative modeling with the application to quantum anomaly detection problem, that cannot be handled via existing methods. The proposed model paves the way for a wide application such as the health check of quantum devices and efficient initialization of quantum computation.

Quantum machine learning (QML) is the spearhead of quantum computer applications. In particular, quantum neural networks (QNN) are actively studied as the method that works both in near-term quantum computers and fault-tolerant quantum computers. Recent studies have shown that supervised machine learning with QNN can be interpreted as the quantum kernel method (QKM), suggesting that enhancing the practicality of the QKM is the key to building near-term applications of QML. However, the QKM is also known to have two severe issues. One is that the QKM with the (inner-product based) quantum kernel defined in the original large Hilbert space does not generalize; namely, the model fails to find patterns of unseen data. The other one is that the classical computational cost of the QKM increases at least quadratically with the number of data, and therefore, QKM is not scalable with data size. This paper aims to provide algorithms free from both of these issues. That is, for a class of quantum kernels with generalization capability, we show that the QKM with those quantum kernels can be made scalable by using our proposed deterministic and random features. Our numerical experiment, using datasets including $O(1,000) \sim O(10,000)$ training data, supports the validity of our method., Comment: 19 pages, 2 figures

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., Comment: 34 pages, 12 figures

The landmark Grover algorithm for amplitude amplification serves as an essential subroutine in various type of quantum algorithms, with guaranteed quantum speedup in query complexity. However, there have been no proposal to realize the original motivating application of the algorithm, i.e., the database search or more broadly the pattern matching in a practical setting, mainly due to the technical difficulty in efficiently implementing the data loading and amplitude amplification processes. In this paper, we propose a quantum algorithm that approximately executes the entire Grover database search or pattern matching algorithm. The key idea is to use the recently proposed approximate amplitude encoding method on a shallow quantum circuit, together with the easily implementable inversion-test operation for realizing the projected quantum state having similarity to the query data, followed by the amplitude amplification operation that is independent to the target data index. We provide a thorough demonstration of the algorithm in the problem of image pattern matching., Comment: 15 pages, 10 figures

Efficient methods for loading given classical data into quantum circuits are essential for various quantum algorithms. In this paper, we propose an algorithm called Approximate Amplitude Encoding that can effectively load all the components of a given real-valued data vector into the amplitude of quantum state, while the previous proposal can only load the absolute values of those components. The key of our algorithm is to variationally train a shallow parameterized quantum circuit, using the results of two types of measurement; the standard computational-basis measurement plus the measurement in the Hadamard-transformed basis, introduced in order to handle the sign of the data components. The variational algorithm changes the circuit parameters so as to minimize the sum of two costs corresponding to those two measurement basis, both of which are given by the efficiently-computable maximum mean discrepancy. We also consider the problem of constructing the singular value decomposition entropy via the stock market dataset to give a financial market indicator; a quantum algorithm (the variational singular value decomposition algorithm) is known to produce a solution faster than classical, which yet requires the sign-dependent amplitude encoding. We demonstrate, with an in-depth numerical analysis, that our algorithm realizes loading of time-series of real stock prices on quantum state with small approximation error, and thereby it enables constructing an indicator of the financial market based on the stock prices., Comment: 22 pages, 7 figures