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arxiv:2605.04604

Generative Quantum-inspired Kolmogorov-Arnold Eigensolver

Published on May 6
· Submitted by
Jiun-Cheng Jiang
on May 8
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Abstract

Generative quantum-inspired Kolmogorov-Arnold eigensolver reduces classical computational overhead in quantum chemistry workflows while maintaining accuracy and improving convergence for strongly correlated systems.

AI-generated summary

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.

Community

GQKAE introduces a generative quantum-inspired Kolmogorov–Arnold eigensolver for quantum chemistry, replacing the parameter-heavy FFN layers in GPT-style GQE with compact hybrid quantum-inspired Kolmogorov-Arnold network (HQKAN) modules while preserving autoregressive circuit generation and QSCI-based evaluation. Across H4, N2, LiH, C2H6, H2O, and H2O dimer benchmarks, it reaches chemical accuracy comparable to GQE while reducing trainable parameters and memory by about 66%, with reported wall-time speedups and especially improved convergence on strongly correlated systems such as N2 and LiH. The work is notable for HPC–quantum co-design because it reduces classical-side overhead in generative circuit construction while keeping quantum resource costs comparable to the GQE baseline.

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