Challenges
Datasets
Workspaces
Papers
Discussions
Leaderboard
Log inSign up
Challenges
Datasets
Workspaces
Papers
Discussions
Leaderboard
Blog
Job Board
Q3AS

© 2026 Aqora Quantum S.A.S.

TermsPrivacyLegal Notice

arXiv:2606.07825

Projected Inverse Iteration: An Eigenvalue Approach to Ground-State Computation with Neural Quantum States

Hang Zhang, Victor Armegioiu, Juan Carrasquilla, Siddhartha Mishra, Johannes Müller, Jannes Nys, Marius Zeinhofer

quant-phSubmitted Jun 5, 2026• Announced Jun 9, 2026• 0 citations
arXivHTMLPDF

Abstract

Deep learning offers a powerful approach to quantum many-body problems via neural network wavefunctions, but their optimization remains a severe bottleneck. Existing optimization methods, including natural gradient descent and stochastic reconfiguration, suffer from spectral gap-dependent convergence that limits their effectiveness on systems fraught with competing orders and nearly degenerate ground states, such as frustrated magnets and strongly correlated electron materials. Here, we introduce Projected Inverse Iteration (PII) by re-framing the ground-state search as an eigenvalue problem. PII achieves rapid, gap-insensitive convergence while preserving the favorable polynomial computational scaling of stochastic reconfiguration. Demonstrated on challenging two-dimensional spin systems, including the highly frustrated $J_1$-$J_2$ model, PII outperforms standard optimization techniques and presents a promising algorithmic strategy for discovering complex quantum states in the presence of small spectral gaps. More broadly, PII can be interpreted as a novel natural gradient method tailored for eigenvalue problems, opening up its application to related challenges within deep learning.

Related papers

Empowering deep neural quantum states through efficient optimization

Ao Chen, Markus Heyl

Abstract Computing the ground state of interacting quantum matter is a long-standing challenge, especially for complex two-dimensional systems. Recent developments have highlighted the potential of neural quantum states to solve the quantum many-body problem by encoding the many-body wavefunction into artificial neural networks. However, this method has faced the critical limitation that existing optimization algorithms are not suitable for training modern large-scale deep network architectures. Here, we introduce a minimum-step stochastic-reconfiguration optimization algorithm, which allows us to train deep neural quantum states with up to 10 6 parameters. We demonstrate our method for paradigmatic frustrated spin-1/2 models on square and triangular lattices, for which our trained deep networks approach machine precision and yield improved variational energies compared to existing results. Equipped with our optimization algorithm, we find numerical evidence for gapless quantum-spin-liquid phases in the considered models, an open question to date. We present a method that captures the emergent complexity in quantum many-body problems through the expressive power of large-scale artificial neural networks.

arXiv:2302.01941•Nature Physics•Jul 1, 2024•88 citations

A simple linear algebra identity to optimize large-scale neural network quantum states

Riccardo Rende, Luciano Loris Viteritti, Lorenzo Bardone +2 more

Abstract Neural-network architectures have been increasingly used to represent quantum many-body wave functions. These networks require a large number of variational parameters and are challenging to optimize using traditional methods, as gradient descent. Stochastic reconfiguration (SR) has been effective with a limited number of parameters, but becomes impractical beyond a few thousand parameters. Here, we leverage a simple linear algebra identity to show that SR can be employed even in the deep learning scenario. We demonstrate the effectiveness of our method by optimizing a Deep Transformer architecture with 3 × 105parameters, achieving state-of-the-art ground-state energy in theJ1–J2Heisenberg model atJ2/J1 = 0.5 on the 10 × 10 square lattice, a challenging benchmark in highly-frustrated magnetism. This work marks a significant step forward in the scalability and efficiency of SR for neural-network quantum states, making them a promising method to investigate unknown quantum phases of matter, where other methods struggle.

arXiv:2310.05715•Communications Physics•Aug 2, 2024•55 citations

Scalable imaginary time evolution with neural network quantum states

Eimantas Ledinauskas, Egidijus Anisimovas

The representation of a quantum wave function as a neural network quantum state (NQS) provides a powerful variational ansatz for finding the ground states of many-body quantum systems. Nevertheless, due to the complex variational landscape, traditional methods often employ the computation of quantum geometric tensor, consequently complicating optimization techniques. Contributing to efforts aiming to formulate alternative methods, we introduce an approach that bypasses the computation of the metric tensor and instead relies exclusively on first-order gradient descent with Euclidean metric. This allows for the application of larger neural networks and the use of more standard optimization methods from other machine learning domains. Our approach leverages the principle of imaginary time evolution by constructing a target wave function derived from the Schrödinger equation, and then training the neural network to approximate this target. We make this method adaptive and stable by determining the optimal time step and keeping the target fixed until the energy of the NQS decreases. We demonstrate the benefits of our scheme via numerical experiments with 2D J_1-J_2 J 1 − J 2 , Heisenberg model, which showcase enhanced stability and energy accuracy in comparison to direct energy loss minimization. Importantly, our approach displays competitiveness with the well-established density matrix renormalization group method and NQS optimization with stochastic reconfiguration.

arXiv:2307.15521•SciPost Physics•Dec 6, 2023•10 citations

Phenomenological theory of variational quantum ground-state preparation

Nikita Astrakhantsev, Guglielmo Mazzola, Ivano Tavernelli +1 more

The variational approach is a cornerstone of computational physics, considering both conventional and quantum computing computational platforms. The variational quantum eigensolver algorithm aims to prepare the ground state of a Hamiltonian exploiting parametrized quantum circuits that may offer an advantage compared to classical trial states used, for instance, in quantum Monte Carlo or tensor network calculations. While, traditionally, the main focus has been on developing better trial circuits, we show that the algorithm's success, if optimized within stochastic gradient descent (SGD) or quantum natural gradient descent (QNGD), crucially depends on other parameters such as the learning rate, the number ${N}_{s}$ of measurements to estimate the gradient components, and the Hamiltonian gap $\mathrm{\ensuremath{\Delta}}$. Within the standard SGD or QNGD, we first observe the existence of a finite ${N}_{s}$ value below which the optimization is impossible, and the energy variance resembles the behavior of the specific heat in second-order phase transitions. Second, when ${N}_{s}$ is above such threshold level, and learning is possible, we develop a phenomenological model that relates the fidelity of the state preparation with the optimization hyperparameters and $\mathrm{\ensuremath{\Delta}}$. More specifically, we observe that the computational resources scale as $1/{\mathrm{\ensuremath{\Delta}}}^{2}$, and we propose a symmetry enhancement of the variational ansatz as a way to increase the closing gap. We test our understanding on several instances of two-dimensional frustrated quantum magnets, which are believed to be the most promising candidates for near-term quantum advantage through variational quantum simulations.

arXiv:2205.06278•Physical Review Research•Sep 28, 2023•13 citations

Quantum-Inspired Optimization for Large-Scale Machine Learning

Jincheng Zhang

The rapid growth of machine learning (ML) has been accompanied by a significant challenge: the scaling of optimization algorithms to handle the immense parameter spaces of modern models, such as deep neural networks. Traditional optimization methods, including gradient descent and its variants, often encounter difficulties in efficiently exploring these spaces, leading to slow training times and potential stagnation. This paper investigates the application of quantum-inspired optimization techniques to address this scaling problem. We explore algorithms inspired by quantum annealing and other quantum phenomena, adapting their core principles to classical computation. Specifically, we propose a novel optimization framework utilizing a stochastic search strategy based on quantum superposition and measurement, designed to navigate high-dimensional parameter spaces more effectively. The efficacy of this approach is evaluated through theoretical analysis and conceptual simulations, demonstrating its potential to accelerate the training of large-scale machine learning models. We demonstrate how these methods can improve convergence speed and potentially escape local minima more effectively than conventional techniques. The core contribution lies in providing a theoretical foundation and a practical framework for applying quantum-inspired concepts to optimization within the context of machine learning.

•Sep 6, 2026•0 citations

Two-dimensional frustrated J1−J2 model studied with neural network quantum states

Kenny Choo, Titus Neupert, Giuseppe Carleo

The use of artificial neural networks to represent quantum wave functions has recently attracted interest as a way to solve complex many-body problems. The potential of these variational parametrizations has been supported by analytical and numerical evidence in controlled benchmarks. While approaching the end of the early research phase in this field, it becomes increasingly important to show how neural-network states perform for models and physical problems that constitute a clear open challenge for other many-body computational methods. In this paper, we start addressing this aspect, concentrating on a presently unsolved model describing two-dimensional frustrated magnets. Using a fully convolutional neural network model as a variational ans\"atz, we study the frustrated spin-1/$2{J}_{1}\text{\ensuremath{-}}{J}_{2}$ Heisenberg model on the square lattice. We demonstrate that the resulting predictions for both ground-state energies and properties are competitive with, and often improve upon, existing state-of-the-art methods. In a relatively small region in the parameter space, corresponding to the maximally frustrated regime, our ans\"atz exhibits comparatively good but not the best performance. The gap between the complexity of the models adopted here and those routinely adopted in deep-learning applications is, however, still substantial, such that further improvements in future generations of neural-network quantum states are likely to be expected.

arXiv:1903.06713•Physical review. B./Physical review. B•Sep 11, 2019•237 citations
Deep learning offers a powerful approach to quantum many-body problems via neural network wavefunctions, but their optimization remains a severe bottleneck. Existing optimization methods, including natural gradient descent and stochastic reconfiguration, suffer from spectral gap-dependent convergence that limits their effectiveness on systems fraught with competing orders and nearly degenerate ground states, such as frustrated magnets and strongly correlated electron materials. Here, we introduce Projected Inverse Iteration (PII) by re-framing the ground-state search as an eigenvalue problem. PII achieves rapid, gap-insensitive convergence while preserving the favorable polynomial computational scaling of stochastic reconfiguration. Demonstrated on challenging two-dimensional spin systems, including the highly frustrated J1J_1J1​-J2J_2J2​ model, PII outperforms standard optimization techniques and presents a promising algorithmic strategy for discovering complex quantum states in the presence of small spectral gaps. More broadly, PII can be interpreted as a novel natural gradient method tailored for eigenvalue problems, opening up its application to related challenges within deep learning.
Abstract Computing the ground state of interacting quantum matter is a long-standing challenge, especially for complex two-dimensional systems. Recent developments have highlighted the potential of neural quantum states to solve the quantum many-body problem by encoding the many-body wavefunction into artificial neural networks. However, this method has faced the critical limitation that existing optimization algorithms are not suitable for training modern large-scale deep network architectures. Here, we introduce a minimum-step stochastic-reconfiguration optimization algorithm, which allows us to train deep neural quantum states with up to 10 6 parameters. We demonstrate our method for paradigmatic frustrated spin-1/2 models on square and triangular lattices, for which our trained deep networks approach machine precision and yield improved variational energies compared to existing results. Equipped with our optimization algorithm, we find numerical evidence for gapless quantum-spin-liquid phases in the considered models, an open question to date. We present a method that captures the emergent complexity in quantum many-body problems through the expressive power of large-scale artificial neural networks.
Abstract Neural-network architectures have been increasingly used to represent quantum many-body wave functions. These networks require a large number of variational parameters and are challenging to optimize using traditional methods, as gradient descent. Stochastic reconfiguration (SR) has been effective with a limited number of parameters, but becomes impractical beyond a few thousand parameters. Here, we leverage a simple linear algebra identity to show that SR can be employed even in the deep learning scenario. We demonstrate the effectiveness of our method by optimizing a Deep Transformer architecture with 3 × 105parameters, achieving state-of-the-art ground-state energy in theJ1–J2Heisenberg model atJ2/J1 = 0.5 on the 10 × 10 square lattice, a challenging benchmark in highly-frustrated magnetism. This work marks a significant step forward in the scalability and efficiency of SR for neural-network quantum states, making them a promising method to investigate unknown quantum phases of matter, where other methods struggle.
The representation of a quantum wave function as a neural network quantum state (NQS) provides a powerful variational ansatz for finding the ground states of many-body quantum systems. Nevertheless, due to the complex variational landscape, traditional methods often employ the computation of quantum geometric tensor, consequently complicating optimization techniques. Contributing to efforts aiming to formulate alternative methods, we introduce an approach that bypasses the computation of the metric tensor and instead relies exclusively on first-order gradient descent with Euclidean metric. This allows for the application of larger neural networks and the use of more standard optimization methods from other machine learning domains. Our approach leverages the principle of imaginary time evolution by constructing a target wave function derived from the Schrödinger equation, and then training the neural network to approximate this target. We make this method adaptive and stable by determining the optimal time step and keeping the target fixed until the energy of the NQS decreases. We demonstrate the benefits of our scheme via numerical experiments with 2D J_1-J_2 J 1 − J 2 , Heisenberg model, which showcase enhanced stability and energy accuracy in comparison to direct energy loss minimization. Importantly, our approach displays competitiveness with the well-established density matrix renormalization group method and NQS optimization with stochastic reconfiguration.
The variational approach is a cornerstone of computational physics, considering both conventional and quantum computing computational platforms. The variational quantum eigensolver algorithm aims to prepare the ground state of a Hamiltonian exploiting parametrized quantum circuits that may offer an advantage compared to classical trial states used, for instance, in quantum Monte Carlo or tensor network calculations. While, traditionally, the main focus has been on developing better trial circuits, we show that the algorithm's success, if optimized within stochastic gradient descent (SGD) or quantum natural gradient descent (QNGD), crucially depends on other parameters such as the learning rate, the number Ns{N}_{s}Ns​ of measurements to estimate the gradient components, and the Hamiltonian gap $\mathrm{\ensuremath{\Delta}}$. Within the standard SGD or QNGD, we first observe the existence of a finite Ns{N}_{s}Ns​ value below which the optimization is impossible, and the energy variance resembles the behavior of the specific heat in second-order phase transitions. Second, when Ns{N}_{s}Ns​ is above such threshold level, and learning is possible, we develop a phenomenological model that relates the fidelity of the state preparation with the optimization hyperparameters and $\mathrm{\ensuremath{\Delta}}$. More specifically, we observe that the computational resources scale as $1/{\mathrm{\ensuremath{\Delta}}}^{2}$, and we propose a symmetry enhancement of the variational ansatz as a way to increase the closing gap. We test our understanding on several instances of two-dimensional frustrated quantum magnets, which are believed to be the most promising candidates for near-term quantum advantage through variational quantum simulations.
The rapid growth of machine learning (ML) has been accompanied by a significant challenge: the scaling of optimization algorithms to handle the immense parameter spaces of modern models, such as deep neural networks. Traditional optimization methods, including gradient descent and its variants, often encounter difficulties in efficiently exploring these spaces, leading to slow training times and potential stagnation. This paper investigates the application of quantum-inspired optimization techniques to address this scaling problem. We explore algorithms inspired by quantum annealing and other quantum phenomena, adapting their core principles to classical computation. Specifically, we propose a novel optimization framework utilizing a stochastic search strategy based on quantum superposition and measurement, designed to navigate high-dimensional parameter spaces more effectively. The efficacy of this approach is evaluated through theoretical analysis and conceptual simulations, demonstrating its potential to accelerate the training of large-scale machine learning models. We demonstrate how these methods can improve convergence speed and potentially escape local minima more effectively than conventional techniques. The core contribution lies in providing a theoretical foundation and a practical framework for applying quantum-inspired concepts to optimization within the context of machine learning.
The use of artificial neural networks to represent quantum wave functions has recently attracted interest as a way to solve complex many-body problems. The potential of these variational parametrizations has been supported by analytical and numerical evidence in controlled benchmarks. While approaching the end of the early research phase in this field, it becomes increasingly important to show how neural-network states perform for models and physical problems that constitute a clear open challenge for other many-body computational methods. In this paper, we start addressing this aspect, concentrating on a presently unsolved model describing two-dimensional frustrated magnets. Using a fully convolutional neural network model as a variational ans\"atz, we study the frustrated spin-1/$2{J}_{1}\text{\ensuremath{-}}{J}_{2}$ Heisenberg model on the square lattice. We demonstrate that the resulting predictions for both ground-state energies and properties are competitive with, and often improve upon, existing state-of-the-art methods. In a relatively small region in the parameter space, corresponding to the maximally frustrated regime, our ans\"atz exhibits comparatively good but not the best performance. The gap between the complexity of the models adopted here and those routinely adopted in deep-learning applications is, however, still substantial, such that further improvements in future generations of neural-network quantum states are likely to be expected.