We find artificial neural networks can constructively help the Monte Carlo computations to provide better sampling and complete absence of autocorrelation between configurations in the study of classical and quantum many-body systems. We design generic generative neural-network architecture for the Ising and Hubbard models on two-dimensional lattices and demonstrate it can overcome the traditional computational complexity as well as the difficulty in generating uncorrelated configurations, irrespective of the system locating at the classical critical point, antiferromagnetic Mott insulator, correlated Dirac semimetal or the Gross-Neveu quantum criticality. Our work therefore paves the avenue for highly efficient AI-assisted quantum many-body computation beyond the Markov-chain Monte Carlo.
We find artificial neural networks can constructively help the Monte Carlo computations to provide better sampling and complete absence of autocorrelation between configurations in the study of classical and quantum many-body systems. We design generic generative neural-network architecture for the Ising and Hubbard models on two-dimensional lattices and demonstrate it can overcome the traditional computational complexity as well as the difficulty in generating uncorrelated configurations, irrespective of the system locating at the classical critical point, antiferromagnetic Mott insulator, correlated Dirac semimetal or the Gross-Neveu quantum criticality. Our work therefore paves the avenue for highly efficient AI-assisted quantum many-body computation beyond the Markov-chain Monte Carlo.
We design generative neural networks that generate Monte Carlo configurations with complete absence of autocorrelation and from which direct measurements of physical observables can be employed, irrespective of the system locating at the classical critical point, fermionic Mott insulator, Dirac semimetal and quantum critical point. We further propose a generic parallel-chain Monte Carlo scheme based on such neural networks, which provides independent samplings and accelerates the Monte Carlo simulations by reducing the thermalization process. We demonstrate the performance of our approach on the two-dimensional Ising and fermion Hubbard models.
We design generative neural networks that generate Monte Carlo configurations with complete absence of autocorrelation from which only short Markov chains are needed before making measurements for physical observables, irrespective of the system locating at the classical critical point, fermionic Mott insulator, Dirac semimetal, or quantum critical point. We further propose a network-initialized Monte Carlo scheme based on such neural networks, which provides independent samplings and can accelerate the Monte Carlo simulations by significantly reducing the thermalization process. We demonstrate the performance of our approach on the two-dimensional Ising and fermion Hubbard models, expect that it can systematically speed up the Monte Carlo simulations especially for the very challenging many-electron problems.
Artificial neural networks were recently shown to be an efficient representation of highly entangled many-body quantum states. In practical applications, neural-network states inherit numerical schemes used in variational Monte Carlo method, most notably the use of Markov-chain Monte Carlo (MCMC) sampling to estimate quantum expectations. The local stochastic sampling in MCMC caps the potential advantages of neural networks in two ways: (i) Its intrinsic computational cost sets stringent practical limits on the width and depth of the networks, and therefore limits their expressive capacity; (ii) its difficulty in generating precise and uncorrelated samples can result in estimations of observables that are very far from their true value. Inspired by the state-of-the-art generative models used in machine learning, we propose a specialized neural-network architecture that supports efficient and exact sampling, completely circumventing the need for Markov-chain sampling. We demonstrate our approach for two-dimensional interacting spin models, showcasing the ability to obtain accurate results on larger system sizes than those currently accessible to neural-network quantum states.
Solving the Schrödinger equation for interacting many-body quantum systems faces computational challenges due to exponential scaling with system size. This complexity limits the study of important phenomena in materials science and physics. We develop an Artificial Neural Network (ANN)-driven algorithm to simulate fermionic systems on lattices. Our method uses Pauli matrices to represent quantum states, incorporates Markov Chain Monte Carlo sampling, and leverages an adaptive momentum optimizer. We demonstrate the algorithm's accuracy by simulating the Heisenberg Hamiltonian on a one-dimensional lattice, achieving results with an error in the order of 10−4 compared to exact diagonalization. Furthermore, we successfully model a magnetic phase transition in a two-dimensional lattice under an applied magnetic field. Importantly, our approach avoids the sign problem common to traditional Fermionic Monte Carlo methods, enabling the investigation of frustrated systems. This work demonstrates the potential of ANN-based algorithms for efficient simulation of complex quantum systems, opening avenues for discoveries in condensed matter physics and materials science.
Solving the ground state of quantum many-body systems remains a fundamental challenge in physics and chemistry. Recent advancements in quantum hardware have opened new avenues for addressing this challenge. Inspired by the quantum-enhanced Markov chain Monte Carlo (QeMCMC) algorithm, which was originally designed for sampling the Boltzmann distribution of classical spin models using quantum computers, we introduce a quantum-assisted variational Monte Carlo (QA-VMC) algorithm for solving the ground state of quantum many-body systems by adapting QeMCMC to sample the distribution of a (neural-network) wave function in VMC. The central question is whether such a quantum-assisted proposal can potentially offer a computational advantage over classical methods. Through numerical investigations for the Fermi-Hubbard model and molecular systems, we demonstrate that the quantum-assisted proposal exhibits larger absolute spectral gaps and reduced autocorrelation times compared to conventional classical proposals, leading to more efficient sampling and faster convergence to the ground state in VMC as well as a more accurate and precise estimation of physical observables. This advantage is especially pronounced for specific parameter ranges, where the ground-state configurations are more concentrated in some configurations separated by large Hamming distances. Our results underscore the potential of quantum-assisted algorithms to enhance classical variational methods for solving the ground state of quantum many-body systems.
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.