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arXiv:2602.19752

Improving Generalization and Trainability of Quantum Eigensolvers via Graph Neural Encoding

Jungyun Lee, Daniel K. Park

quant-phSubmitted Feb 23, 2026• Announced Feb 24, 2026• 0 citations
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Abstract

Determining the ground state of a many-body Hamiltonian is a central problem across physics, chemistry, and combinatorial optimization, yet it is often classically intractable due to the exponential growth of Hilbert space with system size. Even on fault-tolerant quantum computers, quantum algorithms with convergence guarantees -- such as quantum phase estimation and quantum subspace methods -- require an initial state with sufficiently large overlap with the true ground state to be effective. Variational quantum eigensolvers (VQEs) are natural candidates for preparing such states; however, standard VQEs typically exhibit poor generalization, requiring retraining for each Hamiltonian instance, and often suffer from barren plateaus, where gradients can vanish exponentially with circuit depth and system size. To address these limitations, we propose an end-to-end representation learning framework that combines a graph autoencoder with a classical neural network to generate VQE parameters that generalize across Hamiltonian instances. By encoding interaction topology and coupling structure, the proposed model produces high-overlap initial states without instance-specific optimization. Through extensive numerical experiments on families of one- and two-local Hamiltonians, we demonstrate improved generalization and trainability, manifested as reduced test error and a significantly milder decay of gradient variance. We further show that our method substantially accelerates convergence in quantum subspace-based eigensolvers, highlighting its practical impact for downstream quantum algorithms.

Related papers

Improving generalization and trainability of quantum eigensolvers via graph neural encoding

Jungyun Lee, Daniel K. Park

Abstract Determining the ground state of a many-body Hamiltonian is a central problem across physics, chemistry, and combinatorial optimization, yet it is often classically intractable due to the exponential growth of Hilbert space with system size. Even on fault-tolerant quantum computers, quantum algorithms with convergence guarantees—such as quantum phase estimation and quantum subspace methods—require an initial state with sufficiently large overlap with the true ground state to be effective. Variational quantum eigensolvers (VQEs) are natural candidates for preparing such states; however, standard VQEs typically exhibit poor generalization, requiring retraining for each Hamiltonian instance, and often suffer from barren plateaus, where gradients can vanish exponentially with circuit depth and system size. To address these limitations, we propose an end-to-end representation learning framework that combines a graph autoencoder with a classical neural network to generate VQE parameters that generalize across Hamiltonian instances. By encoding interaction topology and coupling structure, the proposed model produces high-overlap initial states without instance-specific optimization. Through extensive numerical experiments on families of one- and two-local Hamiltonians, we demonstrate improved generalization and trainability, manifested as reduced test error and a significantly milder decay of gradient variance. We further show that our method substantially accelerates convergence in quantum subspace-based eigensolvers, highlighting its practical impact for downstream quantum algorithms.

Machine Learning Science and Technology•Jun 17, 2026•0 citations

Qracle: A Graph-Neural-Network-based Parameter Initializer for Variational Quantum Eigensolvers

Chi Zhang, Lei Jiang, Fan Chen

Variational Quantum Eigensolvers (VQEs) are a leading class of noisy intermediate-scale quantum (NISQ) algorithms with broad applications in quantum physics and quantum chemistry. However, as system size increases, VQE optimization is increasingly hindered by the barren plateau phenomenon, where gradients vanish and the loss function becomes trapped in local minima. While machine learning-based parameter initialization methods have been proposed to address this challenge, they often show limited effectiveness in complex VQE problems. This is primarily due to their inadequate ability to model the intricate correlations embedded in the Hamiltonian structure and the associated ansatz circuits. In this paper, we propose \textit{Qracle}, a graph neural network (GNN)-based parameter initializer for VQEs. \textit{Qracle} systematically encodes both the Hamiltonian and the associated ansatz circuit into a unified graph representation and leverages a GNN to learn a mapping from VQE problem graphs to optimized ansatz parameters. Compared to state-of-the-art initialization techniques, \textit{Qracle} achieves a reduction in initial loss of up to $10.86$, accelerates convergence by decreasing optimization steps by up to $64.42\%$, and improves final performance with up to a $26.43\%$ reduction in Symmetric Mean Absolute Percentage Error (SMAPE).

arXiv:2505.01236•May 2, 2025•1 citation

Qracle: A Graph-Neural-Network-Based Parameter Initializer for Variational Quantum Eigensolvers

Chi Zhang, Lei Jiang, Fan Chen

Variational Quantum Eigensolvers (VQEs) are a leading class of noisy intermediate-scale quantum (NISQ) algorithms with broad applications in quantum physics and quantum chemistry. However, as system size increases, VQE optimization is increasingly hindered by the barren plateau phenomenon, where gradients vanish and the loss function becomes trapped in local minima. While machine learning-based parameter initialization methods have been proposed to address this challenge, they often show limited effectiveness in complex VQE problems. This is primarily due to their inadequate ability to model the intricate correlations embedded in the Hamiltonian structure and the associated ansatz circuits. In this paper, we propose Qracle, a graph neural network (GNN)-based parameter initializer for VQEs. Qracle systematically encodes both the Hamiltonian and the associated ansatz circuit into a unified graph representation and leverages a GNN to learn a mapping from VQE problem graphs to optimized ansatz parameters. Compared to state-of-the-art initialization techniques, Qracle achieves a reduction in initial loss of up to 10.86, accelerates convergence by decreasing optimization steps by up to 64.42%, and improves final performance with up to a 26.43% reduction in Symmetric Mean Absolute Percentage Error (SMAPE), with all results averaged over the validation set of each respective application. The source code is publicly available at https://github.com/chizhang24/Qracle.

IEEE International Conference on Quantum Computing and Engineering (QCE)•Aug 30, 2025•1 citation

Neural-network-encoded variational quantum algorithms

Jiaqi Miao, Chang‐Yu Hsieh, Shi‐Xin Zhang

We introduce a general framework called neural-network- (NN) encoded variational quantum algorithms (VQAs), or NNVQA for short, to address the challenges of implementing VQAs on noisy intermediate-scale quantum (NISQ) computers. Specifically, NNVQA feeds input (such as parameters of a Hamiltonian) from a given problem to a neural network and uses its outputs to parameterize an ansatz circuit for the standard VQA. Combining the strengths of NN and parameterized quantum circuits, NNVQA can accelerate the training process of VQAs and handle a broad family of related problems with varying input parameters with the pretrained NN. To concretely illustrate the merits of NNVQA, we present results on a NN variational quantum eigensolver (VQE) for solving the ground state of parameterized $XXZ$ spin models in one and two dimensions. Our results demonstrate that NNVQE is able to estimate the ground-state energies of parameterized Hamiltonians with high precision without fine tuning, and significantly reduce the overall training cost to estimate ground-state properties across the phases of the given Hamiltonian. We also employ an active learning strategy to further increase the training efficiency while maintaining prediction accuracy. These encouraging results demonstrate that NNVQAs offer an alternative hybrid quantum-classical paradigm to utilize NISQ resources for solving more realistic and challenging computational problems.

arXiv:2308.01068•Physical Review Applied•Jan 26, 2024•25 citations

A Transferable Machine Learning Approach to Predict Optimized Orbitals for Electronic Structure Problems

Lucas van der Horst, Maniraman Periyasamy, Abhishek Y. Dubey +3 more

Variational quantum eigensolver ansätze hold considerable promise for ground-state energy calculations on near-term quantum hardware, yet most promising ansatz designs currently strongly depend on how well the molecular orbital basis captures the electronic correlation of the system. Computing optimized orbital coefficients via classical routines is computationally expensive and must be performed independently for each molecular geometry -- a bottleneck that limits scalability across chemical space. We present a graph neural network framework that predicts optimized orbital coefficients directly from molecular geometry and pair-wise bonding structure. Trained on hydrogenic systems of modest size ($H_4$ and $H_6$) across tens of thousands of geometries, our model transfers to larger, unseen systems ($H_8$, $H_{10}$ and $H_{12}$) without retraining -- demonstrating strong out-of-distribution generalization with respect to system size. When evaluating on structured and random configurations, and comparing against energies obtained with full classical optimization, our model reaches mean absolute energy errors $\mathcal{O}(10^2)$ and $\mathcal{O}(10)$ milli-Hartrees, respectively. Beyond energy estimation, the predicted orbitals serve as high-quality warm-start initializations that substantially reduce optimizer iterations to ground-state energy convergence. These results establish graph neural networks as an effective and scalable strategy for accelerating orbital optimization in hybrid quantum-classical workflows, directly reducing the classical pre-processing overhead that currently limits the practical deployment of variational quantum eigensolver on near-term quantum hardware.

quant-pharXiv:2605.04174•May 7, 2026•0 citations

Variational denoising for variational quantum eigensolver

Quoc Hoan Tran, Shinji Kikuchi, Hirotaka Oshima

The variational quantum eigensolver (VQE) is a hybrid algorithm that has the potential to provide a quantum advantage in practical chemistry problems that are currently intractable on classical computers. VQE trains parameterized quantum circuits using a classical optimizer to approximate the eigenvalues and eigenstates of a given Hamiltonian. However, VQE faces challenges in task-specific design and machine-specific architecture, particularly when running on noisy quantum devices. This can have a negative impact on its trainability, accuracy, and efficiency, resulting in noisy quantum data. We propose variational denoising, an unsupervised learning method that employs a parameterized quantum neural network to improve the solution of VQE by learning from noisy VQE outputs. Our approach can significantly decrease energy estimation errors and increase fidelities with ground states compared to noisy input data for the H2 , LiH, and BeH2 molecular Hamiltonians and the transverse field Ising model. Surprisingly, it only requires noisy data for training. Variational denoising can be integrated into quantum hardware, increasing its versatility as an end-to-end quantum processing for quantum data. Published by the American Physical Society 2024

arXiv:2304.00549•Physical Review Research•May 17, 2024•4 citations
Determining the ground state of a many-body Hamiltonian is a central problem across physics, chemistry, and combinatorial optimization, yet it is often classically intractable due to the exponential growth of Hilbert space with system size. Even on fault-tolerant quantum computers, quantum algorithms with convergence guarantees -- such as quantum phase estimation and quantum subspace methods -- require an initial state with sufficiently large overlap with the true ground state to be effective. Variational quantum eigensolvers (VQEs) are natural candidates for preparing such states; however, standard VQEs typically exhibit poor generalization, requiring retraining for each Hamiltonian instance, and often suffer from barren plateaus, where gradients can vanish exponentially with circuit depth and system size. To address these limitations, we propose an end-to-end representation learning framework that combines a graph autoencoder with a classical neural network to generate VQE parameters that generalize across Hamiltonian instances. By encoding interaction topology and coupling structure, the proposed model produces high-overlap initial states without instance-specific optimization. Through extensive numerical experiments on families of one- and two-local Hamiltonians, we demonstrate improved generalization and trainability, manifested as reduced test error and a significantly milder decay of gradient variance. We further show that our method substantially accelerates convergence in quantum subspace-based eigensolvers, highlighting its practical impact for downstream quantum algorithms.
Abstract Determining the ground state of a many-body Hamiltonian is a central problem across physics, chemistry, and combinatorial optimization, yet it is often classically intractable due to the exponential growth of Hilbert space with system size. Even on fault-tolerant quantum computers, quantum algorithms with convergence guarantees—such as quantum phase estimation and quantum subspace methods—require an initial state with sufficiently large overlap with the true ground state to be effective. Variational quantum eigensolvers (VQEs) are natural candidates for preparing such states; however, standard VQEs typically exhibit poor generalization, requiring retraining for each Hamiltonian instance, and often suffer from barren plateaus, where gradients can vanish exponentially with circuit depth and system size. To address these limitations, we propose an end-to-end representation learning framework that combines a graph autoencoder with a classical neural network to generate VQE parameters that generalize across Hamiltonian instances. By encoding interaction topology and coupling structure, the proposed model produces high-overlap initial states without instance-specific optimization. Through extensive numerical experiments on families of one- and two-local Hamiltonians, we demonstrate improved generalization and trainability, manifested as reduced test error and a significantly milder decay of gradient variance. We further show that our method substantially accelerates convergence in quantum subspace-based eigensolvers, highlighting its practical impact for downstream quantum algorithms.
Variational Quantum Eigensolvers (VQEs) are a leading class of noisy intermediate-scale quantum (NISQ) algorithms with broad applications in quantum physics and quantum chemistry. However, as system size increases, VQE optimization is increasingly hindered by the barren plateau phenomenon, where gradients vanish and the loss function becomes trapped in local minima. While machine learning-based parameter initialization methods have been proposed to address this challenge, they often show limited effectiveness in complex VQE problems. This is primarily due to their inadequate ability to model the intricate correlations embedded in the Hamiltonian structure and the associated ansatz circuits. In this paper, we propose \textit{Qracle}, a graph neural network (GNN)-based parameter initializer for VQEs. \textit{Qracle} systematically encodes both the Hamiltonian and the associated ansatz circuit into a unified graph representation and leverages a GNN to learn a mapping from VQE problem graphs to optimized ansatz parameters. Compared to state-of-the-art initialization techniques, \textit{Qracle} achieves a reduction in initial loss of up to 10.8610.8610.86, accelerates convergence by decreasing optimization steps by up to 64.42%64.42\%64.42%, and improves final performance with up to a 26.43%26.43\%26.43% reduction in Symmetric Mean Absolute Percentage Error (SMAPE).
Variational Quantum Eigensolvers (VQEs) are a leading class of noisy intermediate-scale quantum (NISQ) algorithms with broad applications in quantum physics and quantum chemistry. However, as system size increases, VQE optimization is increasingly hindered by the barren plateau phenomenon, where gradients vanish and the loss function becomes trapped in local minima. While machine learning-based parameter initialization methods have been proposed to address this challenge, they often show limited effectiveness in complex VQE problems. This is primarily due to their inadequate ability to model the intricate correlations embedded in the Hamiltonian structure and the associated ansatz circuits. In this paper, we propose Qracle, a graph neural network (GNN)-based parameter initializer for VQEs. Qracle systematically encodes both the Hamiltonian and the associated ansatz circuit into a unified graph representation and leverages a GNN to learn a mapping from VQE problem graphs to optimized ansatz parameters. Compared to state-of-the-art initialization techniques, Qracle achieves a reduction in initial loss of up to 10.86, accelerates convergence by decreasing optimization steps by up to 64.42%, and improves final performance with up to a 26.43% reduction in Symmetric Mean Absolute Percentage Error (SMAPE), with all results averaged over the validation set of each respective application. The source code is publicly available at https://github.com/chizhang24/Qracle.
We introduce a general framework called neural-network- (NN) encoded variational quantum algorithms (VQAs), or NNVQA for short, to address the challenges of implementing VQAs on noisy intermediate-scale quantum (NISQ) computers. Specifically, NNVQA feeds input (such as parameters of a Hamiltonian) from a given problem to a neural network and uses its outputs to parameterize an ansatz circuit for the standard VQA. Combining the strengths of NN and parameterized quantum circuits, NNVQA can accelerate the training process of VQAs and handle a broad family of related problems with varying input parameters with the pretrained NN. To concretely illustrate the merits of NNVQA, we present results on a NN variational quantum eigensolver (VQE) for solving the ground state of parameterized XXZXXZXXZ spin models in one and two dimensions. Our results demonstrate that NNVQE is able to estimate the ground-state energies of parameterized Hamiltonians with high precision without fine tuning, and significantly reduce the overall training cost to estimate ground-state properties across the phases of the given Hamiltonian. We also employ an active learning strategy to further increase the training efficiency while maintaining prediction accuracy. These encouraging results demonstrate that NNVQAs offer an alternative hybrid quantum-classical paradigm to utilize NISQ resources for solving more realistic and challenging computational problems.
Variational quantum eigensolver ansätze hold considerable promise for ground-state energy calculations on near-term quantum hardware, yet most promising ansatz designs currently strongly depend on how well the molecular orbital basis captures the electronic correlation of the system. Computing optimized orbital coefficients via classical routines is computationally expensive and must be performed independently for each molecular geometry -- a bottleneck that limits scalability across chemical space. We present a graph neural network framework that predicts optimized orbital coefficients directly from molecular geometry and pair-wise bonding structure. Trained on hydrogenic systems of modest size (H4H_4H4​ and H6H_6H6​) across tens of thousands of geometries, our model transfers to larger, unseen systems (H8H_8H8​, H10H_{10}H10​ and H12H_{12}H12​) without retraining -- demonstrating strong out-of-distribution generalization with respect to system size. When evaluating on structured and random configurations, and comparing against energies obtained with full classical optimization, our model reaches mean absolute energy errors O(102)\mathcal{O}(10^2)O(102) and O(10)\mathcal{O}(10)O(10) milli-Hartrees, respectively. Beyond energy estimation, the predicted orbitals serve as high-quality warm-start initializations that substantially reduce optimizer iterations to ground-state energy convergence. These results establish graph neural networks as an effective and scalable strategy for accelerating orbital optimization in hybrid quantum-classical workflows, directly reducing the classical pre-processing overhead that currently limits the practical deployment of variational quantum eigensolver on near-term quantum hardware.
The variational quantum eigensolver (VQE) is a hybrid algorithm that has the potential to provide a quantum advantage in practical chemistry problems that are currently intractable on classical computers. VQE trains parameterized quantum circuits using a classical optimizer to approximate the eigenvalues and eigenstates of a given Hamiltonian. However, VQE faces challenges in task-specific design and machine-specific architecture, particularly when running on noisy quantum devices. This can have a negative impact on its trainability, accuracy, and efficiency, resulting in noisy quantum data. We propose variational denoising, an unsupervised learning method that employs a parameterized quantum neural network to improve the solution of VQE by learning from noisy VQE outputs. Our approach can significantly decrease energy estimation errors and increase fidelities with ground states compared to noisy input data for the H2 , LiH, and BeH2 molecular Hamiltonians and the transverse field Ising model. Surprisingly, it only requires noisy data for training. Variational denoising can be integrated into quantum hardware, increasing its versatility as an end-to-end quantum processing for quantum data. Published by the American Physical Society 2024