arXiv:2509.15193quant-phcs.AI2025-09NeurIPS被引 7

通过识别并冻结无效参数,让大尺度量子变分算法更快更省资源。

TITAN: A Trajectory-Informed Technique for Adaptive Parameter Freezing in Large-Scale VQE

  • 基于训练初期的参数影响分析,动态冻结不活跃参数。
  • 在30量子比特系统上提速3倍,减少40%~60%电路评估次数。
  • 适合追求高效训练的量子化学与材料模拟研究者使用。

变分量子本征值求解器(VQE)是推动量子化学和材料模拟的重要候选方案,但在大规模哈密顿量下训练效率迅速下降。主要瓶颈有两个:(i) 不可克隆定理导致每步梯度计算需线性增加电路评估次数;(ii) 深层电路易陷入贫瘠平原(BPs),使测量开销呈指数增长。为此,本文提出深度学习框架Titan,针对特定哈密顿量类,在初始化阶段识别并冻结冗余参数,从而降低优化开销而不损失精度。其核心灵感来自实验发现:部分参数对训练动态几乎无影响。Titan结合理论支撑的数据构建策略,确保每个样本兼具信息量与抗贫瘠平原能力,并采用自适应神经结构,实现对不同规模变分态的泛化。在横场伊辛模型、海森堡模型及多个分子体系(最大达30量子比特)的基准测试中,相比最先进基线,Titan实现最高3倍加速,电路评估次数减少40%至60%,同时保持或超越其估计精度。主动裁剪参数空间显著降低硬件需求,为推进实用化的量子化学与材料科学应用提供可扩展路径。

原文摘要 · Abstract (English)

Variational quantum Eigensolver (VQE) is a leading candidate for harnessing quantum computers to advance quantum chemistry and materials simulations, yet its training efficiency deteriorates rapidly for large Hamiltonians. Two issues underlie this bottleneck: (i) the no-cloning theorem imposes a linear growth in circuit evaluations with the number of parameters per gradient step; and (ii) deeper circuits encounter barren plateaus (BPs), leading to exponentially increasing measurement overheads. To address these challenges, here we propose a deep learning framework, dubbed Titan, which identifies and freezes inactive parameters of a given ansatze at initialization for a specific class of Hamiltonians, reducing the optimization overhead without sacrificing accuracy. The motivation of Titan starts with our empirical findings that a subset of parameters consistently has a negligible influence on training dynamics. Its design combines a theoretically grounded data construction strategy, ensuring each training example is informative and BP-resilient, with an adaptive neural architecture that generalizes across ansatze of varying sizes. Across benchmark transverse-field Ising models, Heisenberg models, and multiple molecule systems up to 30 qubits, Titan achieves up to 3 times faster convergence and 40% to 60% fewer circuit evaluations than state-of-the-art baselines, while matching or surpassing their estimation accuracy. By proactively trimming parameter space, Titan lowers hardware demands and offers a scalable path toward utilizing VQE to advance practical quantum chemistry and materials science.

量子计算变分算法参数冻结量子化学

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