Abstract Variational techniques have long been at the heart of atomic, solid-state, and many-body physics. They have recently extended to quantum and classical machine learning, providing a basis for representing quantum states via neural networks. These methods generally aim to minimize the energy of a given ansatz, though open questions remain about the expressivity of quantum and classical variational ansätze. The connection between variational techniques and quantum computing, through variational quantum algorithms, offers opportunities to explore the quantum complexity of classical methods. We demonstrate how the concept of non-stabilizerness, or magic, can create a bridge between quantum information and variational techniques and we show that energy accuracy is a necessary but not always sufficient condition for accuracy in non-stabilizerness. Through systematic benchmarking of neural network quantum states, matrix product states, and variational quantum methods, we show that while classical techniques are more accurate in non-stabilizerness, not accounting for the symmetries of the system can have a severe impact on this accuracy. Our findings form a basis for a universal expressivity characterization of both quantum and classical variational methods.
Abstract Variational techniques have long been at the heart of atomic, solid-state, and many-body physics. They have recently extended to quantum and classical machine learning, providing a basis for representing quantum states via neural networks. These methods generally aim to minimize the energy of a given ansatz, though open questions remain about the expressivity of quantum and classical variational ansätze. The connection between variational techniques and quantum computing, through variational quantum algorithms, offers opportunities to explore the quantum complexity of classical methods. We demonstrate how the concept of non-stabilizerness, or magic, can create a bridge between quantum information and variational techniques and we show that energy accuracy is a necessary but not always sufficient condition for accuracy in non-stabilizerness. Through systematic benchmarking of neural network quantum states, matrix product states, and variational quantum methods, we show that while classical techniques are more accurate in non-stabilizerness, not accounting for the symmetries of the system can have a severe impact on this accuracy. Our findings form a basis for a universal expressivity characterization of both quantum and classical variational methods.
Variational quantum algorithms have emerged as a promising approach for simulating open quantum systems, yet their expressive power and trainability remain poorly understood. We propose a variational framework for solving Lindblad master equations by minimizing a residual cost function using a compositional ansatz obtained by combining a classical neural network with a parameterized quantum circuit. The density matrix is represented through a purification on an enlarged Hilbert space, ensuring positivity, Hermiticity, and unit trace by construction, while all gradients are evaluated exactly via the parameter-shift rule. Beyond the algorithmic formulation, we derive an upper bound for the covering number of the proposed compositional model and compare it with that of purely quantum neural networks. Our analysis shows that the classical parametrization enlarges the effective hypothesis class while providing finer control over its complexity, thereby establishing a theoretical connection between expressivity, covering numbers, effective dimension, and the barren plateau phenomenon. Numerical experiments validate both the accuracy of the proposed method for representative Lindblad master equations and the theoretical predictions regarding gradient concentration. These results provide a unified variational and theoretical framework for the simulation of dissipative quantum dynamics using compositional quantum machine learning models.
Quantum many-body computation is a central challenge across multiple domains of scientific research, and Monte Carlo method has emerged as one of the most effective numerical techniques for investigating large-scale many-body systems. In recent years, the integration of Monte Carlo methods with machine learning has led to the development of neural quantum state approach. Quantum neural networks (QNNs) offer superior expressiveness compared to classical neural networks. In this paper, we propose a novel Quantum Neural Network Quantum State (QNNQS) method, based on the variational Monte Carlo framework. This approach leverages a quantum neural network to represent the many-body quantum state, and optimizes it iteratively through gradient descent to determine the ground-state energy. To assess the performance of this method, we conduct simulations of the one-dimensional transverse-field Ising model, investigating the influence of quantum circuit architecture on circuit expressibility, entangling capability, and computational accuracy. The results demonstrate that the QNNQS method achieves comparable simulation accuracy while utilizing significantly fewer parameters and requiring less training resources than classical network quantum state methods.
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 field of quantum chemistry has long been defined by the central computational challenge of the quantum many-body fermionic system problem, main the electronic Schrödinger equation. This exponential scaling makes it computationally intractable to solve, the exact governing electronic Schrödinger equation. Approximation methods have been developed, ranging from the widely used Density Functional Theory (DFT) to Coupled Cluster (CC) theory. While powerful, these conventional approaches often involve controlled truncations which caused a trade-off between accuracy, leaving many systems—particularly those with strong electron correlation—beyond the reach of ab initio simulation. Furthermore, the famous fermionic sign oscillation problem is particularly severe in stochastic methods like Quantum Monte Carlo (QMC). 1 Traditional Ansätze are also frequently engineered specifically for particular systems, which results in a fragmentation of results and fundamentally limits the transferability. Recent research demonstrates that with carefully designed architectures, ANNs can not only represent ground states of model systems with high precision but also tackle the sign problem, offering a promising path forward for strongly correlated electronic structure calculations.2,3 This review charts the paradigm shift driven by Neural Network Quantum States (NNQS), which leverage the representational power of deep learning to overcome these barriers. We detail the architectural evolution from Restricted Boltzmann Machines to autoregressive models like RNNs and Transformers, which enable exact, uncorrelated sampling and bypass critical bottlenecks.2,4,5Furthermore, we explore the geometric foundation of high-efficiency optimization via the neural networks, which decouples optimization cost from model complexity.6 The frontier of the field is marked by the integration of operator learning and hybrid quantum-classical frameworks, such as Reinforcement Learning for contracted quantum eigen-solvers and Quantum-Enhanced Neural Networks, which leverage quantum processors to enhance expressivity for hardware-efficient Ansätze.7,8 By framing the problem through the lens of computational resource allocation—specifically, trading exponential memory demands for polynomialcomplexity optimization and sampling—this review elucidates how recent advances at the intersection of artificial neural networks and quantum computing have evolved. The emergence of those methods not merely progress into a powerful simulation-tools, but also a hybrid computational interface.9 This convergence offers a versatile and systematically improvable framework for potentially addressing some of the most challenging problems in quantum physics and chemistry.
The field of quantum chemistry has long been defined by the central computational challenge of the quantum many-body fermionic system problem, main the electronic Schrödinger equation. This exponential scaling makes it computationally intractable to solve, the exact governing electronic Schrödinger equation. Approximation methods have been developed, ranging from the widely used Density Functional Theory (DFT) to Coupled Cluster (CC) theory. While powerful, these conventional approaches often involve controlled truncations which caused a trade-off between accuracy, leaving many systems—particularly those with strong electron correlation—beyond the reach of ab initio simulation. Furthermore, the famous fermionic sign oscillation problem is particularly severe in stochastic methods like Quantum Monte Carlo (QMC). 1 Traditional Ansätze are also frequently engineered specifically for particular systems, which results in a fragmentation of results and fundamentally limits the transferability. Recent research demonstrates that with carefully designed architectures, ANNs can not only represent ground states of model systems with high precision but also tackle the sign problem, offering a promising path forward for strongly correlated electronic structure calculations.2,3 This review charts the paradigm shift driven by Neural Network Quantum States (NNQS), which leverage the representational power of deep learning to overcome these barriers. We detail the architectural evolution from Restricted Boltzmann Machines to autoregressive models like RNNs and Transformers, which enable exact, uncorrelated sampling and bypass critical bottlenecks.2,4,5Furthermore, we explore the geometric foundation of high-efficiency optimization via the neural networks, which decouples optimization cost from model complexity.6 The frontier of the field is marked by the integration of operator learning and hybrid quantum-classical frameworks, such as Reinforcement Learning for contracted quantum eigen-solvers and Quantum-Enhanced Neural Networks, which leverage quantum processors to enhance expressivity for hardware-efficient Ansätze.7,8 By framing the problem through the lens of computational resource allocation—specifically, trading exponential memory demands for polynomialcomplexity optimization and sampling—this review elucidates how recent advances at the intersection of artificial neural networks and quantum computing have evolved. The emergence of those methods not merely progress into a powerful simulation-tools, but also a hybrid computational interface.9 This convergence offers a versatile and systematically improvable framework for potentially addressing some of the most challenging problems in quantum physics and chemistry.
The field of quantum chemistry has long been defined by the central computational challenge of the quantum many-body fermionic system problem, main the electronic Schrödinger equation. This exponential scaling makes it computationally intractable to solve, the exact governing electronic Schrödinger equation. Approximation methods have been developed, ranging from the widely used Density Functional Theory (DFT) to Coupled Cluster (CC) theory. While powerful, these conventional approaches often involve controlled truncations which caused a trade-off between accuracy, leaving many systems—particularly those with strong electron correlation—beyond the reach of ab initio simulation. Furthermore, the famous fermionic sign oscillation problem is particularly severe in stochastic methods like Quantum Monte Carlo (QMC). 1 Traditional Ansätze are also frequently engineered specifically for particular systems, which results in a fragmentation of results and fundamentally limits the transferability. Recent research demonstrates that with carefully designed architectures, ANNs can not only represent ground states of model systems with high precision but also tackle the sign problem, offering a promising path forward for strongly correlated electronic structure calculations.2,3 This review charts the paradigm shift driven by Neural Network Quantum States (NNQS), which leverage the representational power of deep learning to overcome these barriers. We detail the architectural evolution from Restricted Boltzmann Machines to autoregressive models like RNNs and Transformers, which enable exact, uncorrelated sampling and bypass critical bottlenecks.2,4,5Furthermore, we explore the geometric foundation of high-efficiency optimization via the neural networks, which decouples optimization cost from model complexity.6 The frontier of the field is marked by the integration of operator learning and hybrid quantum-classical frameworks, such as Reinforcement Learning for contracted quantum eigen-solvers and Quantum-Enhanced Neural Networks, which leverage quantum processors to enhance expressivity for hardware-efficient Ansätze.7,8 By framing the problem through the lens of computational resource allocation—specifically, trading exponential memory demands for polynomialcomplexity optimization and sampling—this review elucidates how recent advances at the intersection of artificial neural networks and quantum computing have evolved. The emergence of those methods not merely progress into a powerful simulation-tools, but also a hybrid computational interface.9 This convergence offers a versatile and systematically improvable framework for potentially addressing some of the most challenging problems in quantum physics and chemistry.