Owing to their great expressivity and versatility, neural networks have gained attention for simulating large two-dimensional quantum many-body systems. However, their expressivity comes with the cost of a challenging optimization due to the in general rugged and complicated loss landscape. Here, we present a hybrid optimization scheme for neural quantum states (NQS), involving a data-driven pretraining with numerical or experimental data and a second, Hamiltonian-driven optimization stage. By using both projective measurements from the computational basis as well as expectation values from other measurement configurations such as spin-spin correlations, our pretraining gives access to the sign structure of the state, yielding improved and faster convergence that is robust w.r.t. experimental imperfections and limited datasets. We apply the hybrid scheme to the ground state search for the 2D transverse field Ising model and dipolar XY model on 6 × 6 and 10 × 10 square lattices with a patched transformer wave function, using numerical data as well as experimental data from a programmable Rydberg quantum simulator [Chen et al., Nature 616 (2023)], and show that the information from a second measurement basis highly improves the performance. Our work paves the way for a reliable and efficient optimization of neural quantum states.
Owing to their great expressivity and versatility, neural networks have gained attention for simulating large two-dimensional quantum many-body systems. However, their expressivity comes with the cost of a challenging optimization due to the in general rugged and complicated loss landscape. Here, we present a hybrid optimization scheme for neural quantum states (NQS), involving a data-driven pretraining with numerical or experimental data and a second, Hamiltonian-driven optimization stage. By using both projective measurements from the computational basis as well as expectation values from other measurement configurations such as spin-spin correlations, our pretraining gives access to the sign structure of the state, yielding improved and faster convergence that is robust w.r.t. experimental imperfections and limited datasets. We apply the hybrid scheme to the ground state search for the 2D transverse field Ising model and dipolar XY model on 6 × 6 and 10 × 10 square lattices with a patched transformer wave function, using numerical data as well as experimental data from a programmable Rydberg quantum simulator [Chen et al., Nature 616 (2023)], and show that the information from a second measurement basis highly improves the performance. Our work paves the way for a reliable and efficient optimization of neural quantum states.
Neural quantum states (NQS) have gained prominence in variational quantum Monte Carlo methods in approximating ground-state wavefunctions. Despite their success, they face limitations in optimization, scalability, and expressivity in addressing certain problems. In this work, we propose a quantum-neural hybrid framework that combines parametrized quantum circuits with neural networks to model quantum many-body wavefunctions. This approach combines the efficient sampling and optimization capabilities of autoregressive neural networks with the enhanced expressivity provided by quantum circuits. Numerical simulations demonstrate the scalability and accuracy of the hybrid ansatz in spin systems and quantum chemistry problems. Our results reveal that the hybrid method achieves notably lower relative energy compared to stand-alone NQS. These findings underscore the potential of quantum-neural hybrid methods for tackling challenging problems in quantum many-body simulations.
Neural network quantum states (NQS) have emerged as a powerful and flexible framework for addressing quantum many-body problems. While successful for model Hamiltonians, their application to molecular systems remains challenging for several reasons. In this work, we introduce three innovations to overcome some of the key limitations. (1) We develop a bounded-degree graph recurrent neural network (BDG–RNN) ansatz, which hybridizes the tensor network and neural network states and is more suitable to molecular electronic structure problems. As matrix product states (MPS) can be embedded into this ansatz, good initialization is possible for complex systems. (2) We introduce neural network correlators (NNCs) to further enhance expressivity and improve accuracy, without dramatically modifying the underlying variational Monte Carlo (VMC) optimization framework. Specifically, we introduce two types of restricted Boltzmann machine (RBM)-inspired correlators, namely, cos-RBM and Ising-RBM, which unlike previous correlators, such as Jastrow and real RBM, can adjust the sign structure of the wave function. (3) We introduce a semistochastic algorithm for local energy evaluation, which significantly reduces computational cost while maintaining high accuracy. Combining these advances, we demonstrate that our approaches can achieve chemical accuracy in challenging systems, including the one-dimensional hydrogen chain H 50, the iron–sulfur cluster [Fe 2 S 2 (SCH 3 ) 4 ] 2–, and a three-dimensional 3 × 3 × 2 hydrogen cluster H 18 . These methods are implemented in an open-source package, P y NQS ( https://github.com/Quantum-Chemistry-Group-BNU/PyNQS ), to advance NQS methodologies for quantum chemistry.
Recent progress in the design and optimization of neural-network quantum states (NQSs) has made them an effective method to investigate ground-state properties of quantum many-body systems. In contrast to the standard approach of training a separate NQS from scratch at every point of the phase diagram, we demonstrate that the optimization of a NQS at a highly expressive point of the phase diagram (i.e., close to a phase transition) yields features that can be reused to accurately describe a wide region across the transition. We demonstrate the feasibility of our approach on different systems in one and two dimensions by initially pretraining a NQS at a given point of the phase diagram, followed by fine-tuning only the output layer for all other points. Notably, the computational cost of the fine-tuning step is very low compared to the pretraining stage. We argue that the reduced cost of this paradigm has significant potential to advance the exploration of strongly correlated systems using NQS, mirroring the success of fine-tuning in machine learning and natural language processing. Published by the American Physical Society 2024
Programmable quantum simulators based on Rydberg atom arrays are a fast-emerging quantum platform, bringing together long coherence times, high-fidelity operations, and large numbers of interacting qubits deterministically arranged in flexible geometries. Today's Rydberg array devices are demonstrating their utility as quantum simulators for studying phases and phase transitions in quantum matter. In this paper, we show that unprocessed and imperfect experimental projective measurement data can be used to enhance in silico simulations of quantum matter, by improving the performance of variational Monte Carlo simulations. As an example, we focus on data spanning the disordered-to-checkerboard transition in a $16\ifmmode\times\else\texttimes\fi{}16$ square-lattice array [S. Ebadi et al., Nature (London) 595, 227 (2021)] and employ the data-enhanced variational Monte Carlo algorithm to train powerful autoregressive wave-function ans\"atze based on recurrent neural networks (RNNs). We observe universal improvements in the convergence times of our simulations with this hybrid training scheme. Notably, we also find that pretraining with experimental data enables relatively simple RNN ans\"atze to accurately capture phases of matter that are not learned with a purely variational training approach. Our work highlights the promise of hybrid quantum-classical approaches for large-scale simulation of quantum many-body systems, combining autoregressive language models with experimental data from existing quantum devices.
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.