arXiv subjects

Kouhei Nakaji

Publications and source records attributed to Kouhei Nakaji.

At least 19 recordsLinked to original sources

arXiv2026

Machine learning of measurement schemes for efficient quantum observable estimation

Estimation of the expectation value of observables is a key subroutine in quantum computing and is also the bottleneck of the performance of many near-term quantum algorithms. Many methods have been proposed to reduce the number of measurements needed for this task by designing measurement schemes that decide the measurements to perform; however, these schemes are usually constructed from hand-crafted heuristics, which limits the measurement efficiency they can achieve. In this paper, we propose a framework for learning measurement schemes directly from the observable, using machine learning techniques including stochastic gradient descent and a two time-scale update rule. As a concrete realization of this framework, we introduce Composite-Locally Biased Classical Shadow (C-LBCS), which learns a mixture of locally-biased classical shadows and their mixing weights end-to-end. We numerically demonstrate C-LBCS on molecular systems up to $\mathrm{CO}_2$ (30 qubits) and show that C-LBCS outperforms the previous state-of-the-art methods despite its simplicity. We believe our approach opens up a reliable and scalable path toward efficient observable estimation on large quantum systems.

quant-ph↗

arXiv2026

Generative Circuit Design for Quantum-Selected Configuration Interaction

Quantum-selected configuration interaction (QSCI) has emerged as a feasible approach for approximating electronic ground states on noisy quantum devices toward large-system demonstrations. In QSCI, Slater determinants are sampled from a quantum-prepared state, and the Hamiltonian is then diagonalized in the sampled subspace. To create a high-quality subspace under hardware constraints, the design of the state-preparation circuit is crucial. Here, we present a Generative Quantum Eigensolver (GQE)-based framework that optimizes ansatz structures using a Transformer policy trained on the QSCI subspace energy. We validate the framework on N2 in active spaces of up to 32 qubits. We found that the optimized circuits reach chemical precision with substantially lower gate counts than time-evolved circuits. Quantitatively, this corresponds to an average reduction of 98% in the required two-qubit gate count relative to the single-step first-order Trotterized approximation and 83% relative to the qDRIFT approximation. Furthermore, the resulting wavefunctions are competitive with heat-bath configuration interaction (HCI) in terms of compactness. In stretched-bond, strongly correlated regimes, they achieve chemical precision with subspaces that are 50% smaller than those required by HCI.

quant-ph↗

arXiv2026

Auger Spectroscopy via Generative Quantum Eigensolver: A Quantum Approach to Molecular Excitations

Auger electron spectroscopy, a way of characterizing electronic structure through core-level decay processes, is widely used in materials characterization; however direct calculation from molecular geometry requires accurate treatment of many excited states, posing a challenge for classical methods. We present a hybrid quantum-classical workflow for calculating Auger spectra that combines the generative quantum eigensolver (GQE) for ground-state preparation, the quantum self-consistent equation-of-motion method for excited-state calculations, and the one-centre approximation for Auger transition rates. GQE uses a GPT-2 model to generate quantum circuits for ground-state optimization, allowing our workflow to benefit from HPC parallelization and GPU-acceleration for favourable scaling with system size. We demonstrate the validity of our workflow by calculating the Auger spectrum of water with the STO-3G basis set and demonstrating qualitative and quantitative agreement with spectra obtained using completely classical full configuration interaction calculations, from the computational literature, and from the experimental literature. We also find that for water, substituting the variational quantum eigensolver (VQE) for GQE results in near-identical spectra, but that the ground state estimator generated by GQE contains about half the total gate count as that generated by VQE.

quant-ph↗

arXiv2026

Coupled Cluster con MōLe: Molecular Orbital Learning for Neural Wavefunctions

Density functional theory (DFT) is the most widely used method for calculating molecular properties; however, its accuracy is often insufficient for quantitative predictions. Coupled-cluster (CC) theory is the most successful method for achieving accuracy beyond DFT and for predicting properties that closely align with experiment. It is known as the ''gold standard'' of quantum chemistry. Unfortunately, the high computational cost of CC limits its widespread applicability. In this work, we present the Molecular Orbital Learning (MōLe) architecture, an equivariant machine learning model that directly predicts CC's core mathematical objects, the excitation amplitudes, from the mean-field Hartree-Fock molecular orbitals as inputs. We test various aspects of our model and demonstrate its remarkable data efficiency and out-of-distribution generalization to larger molecules and off-equilibrium geometries, despite being trained only on small equilibrium geometries. Finally, we also examine its ability to reduce the number of cycles required to converge CC calculations. MōLe can set the foundations for high-accuracy wavefunction-based ML architectures to accelerate molecular design and complement force-field approaches.

cs.LG↗

arXiv2025

Artificial Intelligence for Quantum Computing

Artificial intelligence (AI) advancements over the past few years have had an unprecedented and revolutionary impact across everyday application areas. Its significance also extends to technical challenges within science and engineering, including the nascent field of quantum computing (QC). The counterintuitive nature and high-dimensional mathematics of QC make it a prime candidate for AI's data-driven learning capabilities, and in fact, many of QC's biggest scaling challenges may ultimately rest on developments in AI. However, bringing leading techniques from AI to QC requires drawing on disparate expertise from arguably two of the most advanced and esoteric areas of computer science. Here we aim to encourage this cross-pollination by reviewing how state-of-the-art AI techniques are already advancing challenges across the hardware and software stack needed to develop useful QC - from device design to applications. We then close by examining its future opportunities and obstacles in this space.

quant-ph↗

arXiv2025

Quantum Transformer: Accelerating model inference via quantum linear algebra

Powerful generative artificial intelligence from large language models (LLMs) harnesses extensive computational resources for inference. In this work, we investigate the transformer architecture, a key component of these models, under the lens of fault-tolerant quantum computing. We develop quantum subroutines to construct the building blocks in the transformer, including the self-attention, residual connection with layer normalization, and feed-forward network. As an important subroutine, we show how to efficiently implement the Hadamard product and element-wise functions of matrices on quantum computers. Our algorithm prepares an amplitude encoding of the transformer output, which can be measured for prediction or use in the next layer. We find that the matrix norm of the input sequence plays a dominant role in the quantum complexity. With numerical experiments on open-source LLMs, including for bio-informatics applications, we demonstrate the potential of a quantum speedup for transformer inference in practical regimes.

quant-ph↗

arXiv2025

The generative quantum eigensolver (GQE) and its application for ground state search

We introduce the generative quantum eigensolver (GQE), a new quantum computational framework that operates outside the variational quantum algorithm paradigm by applying classical generative models to quantum simulation. The GQE algorithm optimizes a classical generative model to produce quantum circuits with desired properties. Here, we develop a transformer-based implementation, which we name the generative pre-trained transformer-based (GPT) quantum eigensolver (GPT-QE). We show a proof-of-concept of training and pretraining of GPT-QE applied to electronic structure Hamiltonians, and demonstrate its ability illustrated by surpassing coupled cluster singles and doubles (CCSD) for the strong bond dissociation of the nitrogen molecule and approaching chemical accuracy. We also demonstrate the method on real quantum hardware.

quant-ph↗

arXiv2025

Fast quantum algorithm for differential equations

Partial differential equations (PDEs) are ubiquitous in science and engineering. Prior quantum algorithms for solving the system of linear algebraic equations obtained from discretizing a PDE have a computational complexity that scales at least linearly with the condition number $κ$ of the matrices involved in the computation. For many practical applications, $κ$ scales polynomially with the size $N$ of the matrices, rendering a polynomial complexity in $N$ for these algorithms. Here we present a quantum algorithm with a complexity that is polylogarithmic in $N$ but is independent of $κ$ for a large class of PDEs. Our algorithm generates a quantum state from which features of the solution can be extracted. Central to our methodology is using a wavelet basis as an auxiliary system of coordinates in which the condition number of associated matrices becomes independent of $N$ by a simple diagonal preconditioner. We present numerical simulations showing the effect of the wavelet preconditioner for several differential equations. Our work could provide a practical way to boost the performance of quantum simulation algorithms where standard methods are used for discretization.

quant-ph↗

arXiv2025

Quantum circuits as a game: A reinforcement learning agent for quantum compilation and its application to reconfigurable neutral atom arrays

We introduce the "quantum circuit daemon" (QC-Daemon), a reinforcement learning agent for compiling quantum device operations aimed at efficient quantum hardware execution. We apply QC-Daemon to the move synthesis problem called the Atom Game, which involves orchestrating parallel circuits on reconfigurable neutral atom arrays. In our numerical simulation, the QC-Daemon is implemented by two different types of transformers with a physically motivated architecture and trained by a reinforcement learning algorithm. We observe a reduction of the logarithmic infidelity for various benchmark problems up to 100 qubits by intelligently changing the layout of atoms. Additionally, we demonstrate the transferability of our approach: a Transformer-based QC-Daemon trained on a diverse set of circuits successfully generalizes its learned strategy to previously unseen circuits.

quant-ph↗

arXiv2025

Generative quantum combinatorial optimization by means of a novel conditional generative quantum eigensolver

Quantum computing is entering a transformative phase with the emergence of logical quantum processors, which hold the potential to tackle complex problems beyond classical capabilities. While significant progress has been made, applying quantum algorithms to real-world problems remains challenging. Hybrid quantum-classical techniques have been explored to bridge this gap, but they often face limitations in expressiveness, trainability, or scalability. In this work, we introduce conditional Generative Quantum Eigensolver (conditional-GQE), a context-aware quantum circuit generator powered by an encoder-decoder Transformer. Focusing on combinatorial optimization, we train our generator for solving problems with up to 10 qubits, exhibiting nearly perfect performance on new problems. By leveraging the high expressiveness and flexibility of classical generative models, along with an efficient preference-based training scheme, conditional-GQE provides a generalizable and scalable framework for quantum circuit generation. Our approach advances hybrid quantum-classical computing and contributes to accelerate the transition toward fault-tolerant quantum computing.

quant-ph↗

arXiv2024

qSWIFT: High-order randomized compiler for Hamiltonian simulation

Hamiltonian simulation is known to be one of the fundamental building blocks of a variety of quantum algorithms such as its most immediate application, that of simulating many-body systems to extract their physical properties. In this work, we present qSWIFT, a high-order randomized algorithm for Hamiltonian simulation. In qSWIFT, the required number of gates for a given precision is independent of the number of terms in Hamiltonian, while the systematic error is exponentially reduced with regards to the order parameter. In this respect, our qSWIFT is a higher-order counterpart of the previously proposed quantum stochastic drift protocol (qDRIFT), in which the number of gates scales linearly with the inverse of the precision required. We construct the qSWIFT channel and establish a rigorous bound for the systematic error quantified by the diamond norm. qSWIFT provides an algorithm to estimate given physical quantities using a system with one ancilla qubit, which is as simple as other product-formula-based approaches such as regular Trotter-Suzuki decompositions and qDRIFT. Our numerical experiment reveals that the required number of gates in qSWIFT is significantly reduced compared to qDRIFT. Particularly, the advantage is significant for problems where high precision is required; for example, to achieve a systematic relative propagation error of $10^{-6}$, the required number of gates in third-order qSWIFT is 1000 times smaller than that of qDRIFT.

quant-ph↗

arXiv2024

Approximate complex amplitude encoding algorithm and its application to data classification problems

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.

quant-ph↗

arXiv2023

Quantum-enhanced neural networks in the neural tangent kernel framework

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.

quant-ph↗

arXiv2023

Expressive Quantum Supervised Machine Learning using Kerr-nonlinear Parametric Oscillators

Quantum machine learning with variational quantum algorithms (VQA) has been actively investigated as a practical algorithm in the noisy intermediate-scale quantum (NISQ) era. Recent researches reveal that the data reuploading, which repeatedly encode classical data into quantum circuit, is necessary for obtaining the expressive quantum machine learning model in the conventional quantum computing architecture. However, the data reuploding tends to require large amount of quantum resources, which motivates us to find an alternative strategy for realizing the expressive quantum machine learning efficiently. In this paper, we propose quantum machine learning with Kerr-nonlinear Parametric Oscillators (KPOs), as another promising quantum computing device. The key idea is that we use not only the ground state and first excited state but also use higher excited states, which allows us to use a large Hilbert space even if we have a single KPO. Our numerical simulations show that the expressibility of our method with only one mode of the KPO is much higher than that of the conventional method with six qubits. Our results pave the way towards resource efficient quantum machine learning, which is essential for the practical applications in the NISQ era.

quant-ph↗

arXiv2023

Measurement optimization of variational quantum simulation by classical shadow and derandomization

Simulating large quantum systems is the ultimate goal of quantum computing. Variational quantum simulation (VQS) gives us a tool to achieve the goal in near-term devices by distributing the computation load to both classical and quantum computers. However, as the size of the quantum system becomes large, the execution of VQS becomes more and more challenging. One of the most severe challenges is the drastic increase in the number of measurements; for example, the number of measurements tends to increase by the fourth power of the number of qubits in a quantum simulation with a chemical Hamiltonian. This work aims to dramatically decrease the number of measurements in VQS by recently proposed shadow-based strategies such as classical shadow and derandomization. Even though previous literature shows that shadow-based strategies successfully optimize measurements in the variational quantum optimization (VQO), how to apply them to VQS was unclear due to the gap between VQO and VQS in measuring observables. In this paper, we bridge the gap by changing the way of measuring observables in VQS and propose an algorithm to optimize measurements in VQS by shadow-based strategies. Our theoretical analysis not only reveals the advantage of using our algorithm in VQS but theoretically supports using shadow-based strategies in VQO, whose advantage has only been given numerically. Additionally, our numerical experiment shows the validity of using our algorithm with a quantum chemical system.

quant-ph↗

arXiv2023

Overfitting in quantum machine learning and entangling dropout

The ultimate goal in machine learning is to construct a model function that has a generalization capability for unseen dataset, based on given training dataset. If the model function has too much expressibility power, then it may overfit to the training data and as a result lose the generalization capability. To avoid such overfitting issue, several techniques have been developed in the classical machine learning regime, and the dropout is one such effective method. This paper proposes a straightforward analogue of this technique in the quantum machine learning regime, the entangling dropout, meaning that some entangling gates in a given parametrized quantum circuit are randomly removed during the training process to reduce the expressibility of the circuit. Some simple case studies are given to show that this technique actually suppresses the overfitting.

quant-ph↗

arXiv2022

Deterministic and random features for large-scale quantum kernel machine

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.

quant-ph↗

arXiv2022

Approximate amplitude encoding in shallow parameterized quantum circuits and its application to financial market indicator

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.

quant-ph↗