arXiv:2607.18865quant-phcs.LG2026-07

提出自适应采样优化法,解决量子态神经网络训练中的采样偏差问题。

Enhanced Neural Quantum State via Annealed Gradient Descent

论文配图:Enhanced Neural Quantum State via Annealed Gradient Descent
图 1 · 摘自论文原文
  • 引入退火梯度下降,动态调节低概率配置的更新权重。
  • 在分子与J1-J2模型上实现化学精度,突破原有稳定态限制。
  • 适合追求高效高精度量子多体计算的研究者使用。

神经量子态能有效表示量子多体波函数,但其实际精度常受限于随机优化而非表达能力。本文发现一种有限样本不稳定性——子空间陷阱,即物理重要构型被严重低估,持续缺席采样批次,导致梯度反馈不足。这种自我强化的采样支持丢失会将优化困在有效子空间,产生高于真实基态能量的看似稳定态。为此,提出退火梯度下降(AGD),一种具有退火因子的采样感知更新机制,在临时提升低概率配置贡献的同时抑制高概率项的主导。我们建立了有限样本支持丢失与有效子空间优化之间的关联,并在分子体系及一维、二维J1-J2模型上评估该方法。结果表明,AGD可抑制亚稳态陷阱,保留物理相关构型,使紧凑神经量子态达到化学精度并实现顶尖性能。这些结果确立了AGD作为表达性神经架构的轻量级补充,为可扩展量子多体优化提供了改进的采样策略。

原文摘要 · Abstract (English)

Neural quantum states offer expressive representations of quantum many-body wave functions, yet their practical accuracy can be limited by stochastic optimization rather than representational capacity. Here we identify a finite-sample instability, termed subspace trapping, in which physically important configurations become strongly underestimated, remain absent from successive sampling batches and receive insufficient gradient feedback. This self-reinforcing loss of sampled support can confine optimization to an effective subspace and produce apparently stationary states above the true ground state energy. To address this problem, we introduce annealed gradient descent (AGD), a sampling-aware update with annealing factor that temporarily increases the relative contribution of sampled low-probability configurations while limiting the dominance of high-probability ones. We establish the connection between finite-sample support loss and effective subspace optimization, and then evaluate the method across molecular systems, one and two-dimensional $J_1$-$J_2$ models. Annealed gradient descent suppresses metastable trapping, preserves physically relevant configurations and enables compact neural quantum states to attain chemical accuracy and competitive state-of-the-art performance. These results establish AGD as a lightweight complement to expressive neural architectures, improved sampling strategies for scalable quantum many-body optimization.

量子计算神经量子态优化算法

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