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arXiv:2505.01236

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

Chi Zhang, Lei Jiang, Fan Chen

Published May 2, 2025• 1 citation
arXivHTMLPDF

Abstract

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).

DOI
10.48550/arxiv.2505.01236

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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.
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 Linear Solvers (VQLS) are a promising method for solving linear systems on near-term quantum devices. However, their performance is often limited by barren plateaus and inefficient parameter initialization, which significantly hinder trainability as the system size increases. In this work, we introduce PVLS, a learning-based parameter prediction framework that uses Graph Neural Networks (GNNs) to generate high-quality initial parameters for VQLS circuits. By leveraging structural information from the coefficient matrix, PVLS predicts expressive and scalable initializations that improve convergence and reduce optimization difficulty. Extensive experiments on matrix sizes ranging from 16 to 1024 show that PVLS provides up to a 2.6x speedup in optimization and requires fewer iterations while maintaining comparable solution accuracy. These results demonstrate the potential of machine-learning-guided initialization strategies for improving the practicality of hybrid quantum-classical algorithms in the NISQ era.
To mitigate the barren plateau problem, effective parameter initialization is crucial for optimizing the Quantum Approximate Optimization Algorithm (QAOA) in the near-term Noisy Intermediate-Scale Quantum (NISQ) era. Prior physicsdriven approaches leveraged the optimal parameter concentration phenomenon, utilizing medium values of previously optimized QAOA parameters stored in databases as initialization for new graphs. However, this medium-value-based strategy lacks generalization capability. Conversely, prior computer-sciencebased approaches employed graph neural networks (GNNs) trained on previously optimized QAOA parameters to predict initialization values for new graphs. However, these approaches neglect key physics-informed QAOA principles, such as parameter concentration, symmetry, and adiabatic evolution, resulting in suboptimal parameter predictions and limited performance improvements. Furthermore, no existing GNN-based methods support parameter initialization for QAOA circuits with variable depths or for solving weighted Max-Cut problems. This paper introduces QSeer, a quantum-inspired GNN designed for accurate QAOA parameter prediction. First, we propose a quantum-inspired input data normalization technique to ensure a consistent input scale and mitigate the influence of varying feature magnitudes. By integrating key physics-informed QAOA principles, such as parameter concentration, symmetry, and adiabatic evolution, this approach enhances QSeer's training stability and convergence. Second, we encode Max-Cut edge weights as edge attributes in QSeer's GNN framework, enabling parameter prediction for QAOA circuits solving both unweighted and weighted Max-Cut problems. Third, we incorporate the circuit depthpppas an input, allowing QSeer to generalize parameter predictions across different QAOA depths. Compared to prior physics- and computer-science-driven methods, QSeer improves the initial approximation ratio and convergence speed of QAOA circuits across diverse graphs by6%∼68%6 \% \sim 68 \%6%∼68%and5×∼10×5 \times \sim 10 \times5×∼10×, respectively. The source code is publicly available at https://github.com/UnchartedRLab/QSeer.
Variational Quantum Eigensolvers (VQEs) are a leading class of noisy intermediate-scale quantum (NISQ) algorithms, whose performance is highly sensitive to parameter initialization. Although recent machine learning–based initialization methods have achieved state-of-the-art performance, their progress has been limited by the lack of comprehensive datasets. Existing resources are typically restricted to a single domain, contain only a few hundred instances, and lack complete coverage of Hamiltonians, ansatz circuits, and optimization trajectories. To overcome these limitations, we introduce VQEzy, the first large-scale dataset for VQE parameter initialization. VQEzy spans three major domains and seven representative tasks, comprising 12,110 instances with full VQE specifications and complete optimization trajectories. The dataset is available at https://github.com/chizhang24/VQEzy, and will be continuously refined and expanded to support future research in VQE optimization.