Generative Quantum-inspired Kolmogorov-Arnold Eigensolver
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.
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.
This is an automated message from the Librarian Bot. I found the following papers similar to this paper.
The following papers were recommended by the Semantic Scholar API
- Generative Circuit Design for Quantum-Selected Configuration Interaction (2026)
- Benchmarking quantum trial wavefunctions for phaseless auxiliary-field quantum Monte Carlo (2026)
- High Performance Quantum Emulation for Chemistry Applications with Hyperion (2026)
- Auger Spectroscopy via Generative Quantum Eigensolver: A Quantum Approach to Molecular Excitations (2026)
- SpinGQE: A Generative Quantum Eigensolver for Spin Hamiltonians (2026)
- The Convergence Frontier: Integrating Machine Learning and High Performance Quantum Computing for Next-Generation Drug Discovery (2026)
- Measurement Reduction in Orbital-Optimized Variational Quantum Eigensolver via Orbital Compression (2026)
Please give a thumbs up to this comment if you found it helpful!
If you want recommendations for any Paper on Hugging Face checkout this Space
You can directly ask Librarian Bot for paper recommendations by tagging it in a comment: @librarian-bot recommend
Get this paper in your agent:
hf papers read 2605.04604 Don't have the latest CLI?
curl -LsSf https://hf.co/cli/install.sh | bash Models citing this paper 0
No model linking this paper
Datasets citing this paper 0
No dataset linking this paper
Spaces citing this paper 0
No Space linking this paper