arXiv:2605.04604quant-phcs.LG2026-05被引 3

用量子启发的Kolmogorov-Arnold网络,让量子化学计算更高效

Generative Quantum-inspired Kolmogorov-Arnold Eigensolver

论文配图:Generative Quantum-inspired Kolmogorov-Arnold Eigensolver
图 1 · 摘自论文原文
  • 用量子启发的K-A网络替代大模型参数,减少计算开销
  • 在6个分子上达到化学精度,参数量减少66%,速度更快
  • 适合需要高效量子化学模拟的科研人员和算力优化场景

高性能计算对可扩展的量子化学工作流至关重要,该工作流结合经典生成模型、量子电路仿真与选定组态相互作用后处理。本文提出生成式量子启发的科尔莫戈罗夫-阿诺德特征值求解器(GQKAE),是生成式量子特征值求解器(GQE)的参数高效扩展。GQKAE将GPT风格生成特征值求解器中的参数密集型前馈网络替换为混合量子启发的科尔莫戈罗夫-阿诺德网络模块,构建紧凑的HQKANsformer骨干。方法保持自回归算子选择与量子选定组态相互作用评估流程,使用单量子比特数据重上传激活模块实现强非线性映射。在H4、N2、LiH、C2H6、H2O和水二聚体上的数值基准测试表明,GQKAE达到与基于GPT的GQE相当的化学精度,同时将可训练参数和内存减少约66%,并提升运行时间性能。对于强关联体系如N2和LiH,GQKAE还改善收敛行为与最终能量误差。结果表明,量子启发的科尔莫戈罗夫-阿诺德网络可在保持电路生成质量的同时降低经典侧开销,为近中期量子平台上的高性能计算-量子协同设计提供可扩展路径。

原文摘要 · Abstract (English)

High-performance computing (HPC) is increasingly important for scalable quantum chemistry workflows that couple classical generative models, quantum circuit simulation, and selected configuration interaction postprocessing. We present the generative quantum-inspired Kolmogorov-Arnold eigensolver (GQKAE), a parameter-efficient extension of the generative quantum eigensolver (GQE) for quantum chemistry. GQKAE replaces the parameter-heavy feed-forward network components in GPT-style generative eigensolvers with hybrid quantum-inspired Kolmogorov-Arnold network modules, forming a compact HQKANsformer backbone. The method preserves autoregressive operator selection and the quantum-selected configuration interaction evaluation pipeline, while using single-qubit DatA Re-Uploading ActivatioN modules to provide expressive nonlinear mappings. Numerical benchmarks on H4, N2, LiH, C2H6, H2O, and the H2O dimer show that GQKAE achieves chemical accuracy comparable to the GPT-based GQE architecture, while reducing trainable parameters and memory by approximately 66% and improving wall-time performance. For strongly correlated systems such as N2 and LiH, GQKAE also improves convergence behavior and final energy errors. These results indicate that quantum-inspired Kolmogorov-Arnold networks can reduce classical-side overhead while preserving circuit-generation quality, offering a scalable route for HPC-quantum co-design on near-term quantum platforms.

量子化学生成模型高效算法量子启发

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