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arXiv 2602.19752quant-ph
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通过图神经编码提升量子本征求解器的泛化能力与可训练性

Improving Generalization and Trainability of Quantum Eigensolvers via Graph Neural Encoding

Yonsei University(延世大学)

Jungyun Lee, Daniel K. Park

AI总结:

本文提出一种结合图自编码器和经典神经网络的端到端框架,提升量子本征求解器的泛化能力和训练效率,通过编码相互作用拓扑结构,减少对实例特定优化的依赖,提高收敛速度和稳定性。

摘要:

确定许多体哈密顿量的基态是物理学、化学和组合优化领域中的核心问题,但由于希尔伯特空间随系统规模指数增长,这一问题在经典计算上通常是难以解决的。即使在容错量子计算机上,具有收敛保证的量子算法,如量子相位估计和量子子空间方法,也需要一个与真实基态有足够重叠的初始态才能有效。变分量子本征求解器(VQEs)是准备此类态的自然候选者;然而,标准的VQEs通常泛化能力差,需要为每个哈密顿量实例重新训练,并且常遭受 barren plateaus 的问题,即梯度会随着电路深度和系统规模指数衰减。为了解决这些限制,我们提出了一种端到端的表示学习框架,该框架结合图自编码器和经典神经网络,以生成在不同哈密顿量实例间具有泛化能力的VQE参数。通过编码相互作用拓扑和耦合结构,所提出的模型能够生成高重叠的初始态,而无需实例特定的优化。通过在一系列一阶和二阶哈密顿量家族上进行广泛的数值实验,我们展示了改进的泛化能力和可训练性,表现为测试误差的减少以及梯度方差衰减的显著减缓。我们进一步表明,我们的方法在基于量子子空间的本征求解器中显著加快了收敛速度,突显了其对下游量子算法的实用影响。

英文摘要:

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.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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