arXiv:2505.03140quant-phcs.LG2025-05

用物理启发的自监督方法,仅用10个标签样例就高效预测量子自旋系统相变与基态能量。

HMAE: Self-Supervised Few-Shot Learning for Quantum Spin Systems

  • 基于量子信息理论设计物理感知掩码,训练变压器模型理解哈密顿量结构。
  • 10个标签样本下相变分类准确率达85.3%,基态能量预测误差仅0.15 eV。
  • 特别适合标注数据稀缺的量子系统研究,如小规模材料与分子模拟。

针对自旋与分子系统的量子机器学习面临标签数据稀缺和计算成本高昂的挑战,我们提出哈密顿量掩码自编码(HMAE)——一种新颖的自监督框架,在无标签量子哈密顿量上预训练变压器模型,实现高效的少样本迁移学习。不同于随机掩码,HMAE采用基于量子信息理论的物理感知策略,根据项的物理重要性选择性掩码。在12,500个量子哈密顿量(60%真实世界,40%合成)上的实验表明,仅需10个标签样本,HMAE在相位分类中达到85.3% ± 1.5%的准确率,基态能量预测均方误差为0.15 ± 0.02 eV,显著优于经典图神经网络(78.1% ± 2.1%)和量子神经网络(76.8% ± 2.3%),统计显著性p < 0.01。其主要优势是极强的样本效率,相比基线方法减少3-5倍标签需求;但需强调,微调与评估仍需精确对角化或张量网络获取真值。当前方法限于小系统(训练时最多12量子比特,测试扩展至16-20量子比特),尚未适用于材料科学和量子化学中更大型的实际系统。

原文摘要 · Abstract (English)

Quantum machine learning for spin and molecular systems faces critical challenges of scarce labeled data and computationally expensive simulations. To address these limitations, we introduce Hamiltonian-Masked Autoencoding (HMAE), a novel self-supervised framework that pre-trains transformers on unlabeled quantum Hamiltonians, enabling efficient few-shot transfer learning. Unlike random masking approaches, HMAE employs a physics-informed strategy based on quantum information theory to selectively mask Hamiltonian terms based on their physical significance. Experiments on 12,500 quantum Hamiltonians (60% real-world, 40% synthetic) demonstrate that HMAE achieves 85.3% $\pm$ 1.5% accuracy in phase classification and 0.15 $\pm$ 0.02 eV MAE in ground state energy prediction with merely 10 labeled examples - a statistically significant improvement (p < 0.01) over classical graph neural networks (78.1% $\pm$ 2.1%) and quantum neural networks (76.8% $\pm$ 2.3%). Our method's primary advantage is exceptional sample efficiency - reducing required labeled examples by 3-5x compared to baseline methods - though we emphasize that ground truth values for fine-tuning and evaluation still require exact diagonalization or tensor networks. We explicitly acknowledge that our current approach is limited to small quantum systems (specifically limited to 12 qubits during training, with limited extension to 16-20 qubits in testing) and that, while promising within this regime, this size restriction prevents immediate application to larger systems of practical interest in materials science and quantum chemistry.

量子机器学习自监督学习少样本学习哈密顿量建模

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