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Gaussian process model kernels for noisy optimization in variational quantum algorithms

L. Arceci1,2,*, V. Kuzmin1, and R. van Bijnen1,2,3

  • *Contact author: luca.arceci@hotmail.com

Phys. Rev. Research 8, 033203 – Published 18 August, 2026

DOI: https://doi.org/10.1103/p947-r9l1

Abstract

Variational quantum algorithms (VQAs) aim at solving classical or quantum optimization problems by optimizing parametrized trial states on a quantum device, based on the outcomes of noisy projective measurements. The associated optimization process benefits from an accurate modeling of the cost function landscape using Gaussian process models (GPMs), whose performance is critically affected by the choice of their kernel. Here, we introduce specialized trigonometric kernels, inspired by the observation that typical VQA cost functions display oscillatory behavior with only few frequencies. Appropriate scores to benchmark the reliability of a GPM are defined, and a systematic comparison between different kernels is carried out on prototypical problems from quantum chemistry and combinatorial optimization. We further introduce RotoGP, a sequential line-search optimizer equipped with a GPM, and test how different kernels can help mitigate noise and improve optimization convergence. Overall, we observe that the trigonometric kernels show the best performance in most of the cases under study.

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References (44)

  1. M. Cerezo, A. Arrasmith, R. Babbush, S. C. Benjamin, S. Endo, K. Fujii, J. R. McClean, K. Mitarai, X. Yuan, L. Cincio, and P. J. Coles, Variational quantum algorithms, Nat. Rev. Phys. 3, 625 (2021).
  2. J. R. McClean, J. Romero, R. Babbush, and A. Aspuru-Guzik, The theory of variational hybrid quantum-classical algorithms, New J. Phys. 18, 023023 (2016).
  3. J. Tilly, H. Chen, S. Cao, D. Picozzi, K. Setia, Y. Li, E. Grant, L. Wossnig, I. Rungger, G. H. Booth, and J. Tennyson, The variational quantum eigensolver: A review of methods and best practices, Phys. Rep. 986, 1 (2022).
  4. A. Peruzzo, J. McClean, P. Shadbolt, M.-H. Yung, X.-Q. Zhou, P. J. Love, A. Aspuru-Guzik, and J. L. O’Brien, A variational eigenvalue solver on a photonic quantum processor, Nat. Commun. 5, 4213 (2014).
  5. A. Kandala, A. Mezzacapo, K. Temme, M. Takita, M. Brink, J. M. Chow, and J. M. Gambetta, Hardware-efficient variational quantum eigensolver for small molecules and quantum magnets, Nature (London) 549, 242 (2017).
  6. C. Hempel, C. Maier, J. Romero, J. McClean, T. Monz, H. Shen, P. Jurcevic, B. P. Lanyon, P. Love, R. Babbush, A. Aspuru-Guzik, R. Blatt, and C. F. Roos, Quantum chemistry calculations on a trapped-ion quantum simulator, Phys. Rev. X 8, 031022 (2018).
  7. C. Kokail, C. Maier, R. van Bijnen, T. Brydges, M. K. Joshi, P. Jurcevic, C. A. Muschik, P. Silvi, R. Blatt, C. F. Roos, and P. Zoller, Self-verifying variational quantum simulation of lattice models, Nature (London) 569, 355 (2019).
  8. G. Pagano, A. Bapat, P. Becker, K. S. Collins, A. De, P. W. Hess, H. B. Kaplan, A. Kyprianidis, W. L. Tan, C. Baldwin, et al., Quantum approximate optimization of the long-range Ising model with a trapped-ion quantum simulator, Proc. Natl. Acad. Sci. USA 117, 25396 (2020).
  9. M. Meth, V. Kuzmin, R. van Bijnen, L. Postler, R. Stricker, R. Blatt, M. Ringbauer, T. Monz, P. Silvi, and P. Schindler, Probing phases of quantum matter with an ion-trap tensor-network quantum eigensolver, Phys. Rev. X 12, 041035 (2022).
  10. V. Havlíček, A. D. Córcoles, K. Temme, A. W. Harrow, A. Kandala, J. M. Chow, and J. M. Gambetta, Supervised learning with quantum-enhanced feature spaces, Nature (London) 567, 209 (2019).
  11. D. Zhu, N. M. Linke, M. Benedetti, K. A. Landsman, N. H. Nguyen, C. H. Alderete, A. Perdomo-Ortiz, N. Korda, A. Garfoot, C. Brecque, et al., Training of quantum circuits on a hybrid quantum computer, Sci. Adv. 5, eaaw9918 (2019).
  12. X. Pan, X. Cao, W. Wang, Z. Hua, W. Cai, X. Li, H. Wang, J. Hu, Y. Song, D.-L. Deng, et al., Experimental quantum end-to-end learning on a superconducting processor, npj Quantum Inf. 9, 18 (2023).
  13. M. P. Harrigan, K. J. Sung, M. Neeley, K. J. Satzinger, F. Arute, K. Arya, J. Atalaya, J. C. Bardin, R. Barends, S. Boixo, et al., Quantum approximate optimization of non-planar graph problems on a planar superconducting processor, Nat. Phys. 17, 332 (2021).
  14. S. Ebadi, A. Keesling, M. Cain, T. T. Wang, H. Levine, D. Bluvstein, G. Semeghini, A. Omran, J.-G. Liu, R. Samajdar, et al., Quantum optimization of maximum independent set using Rydberg atom arrays, Science 376, 1209 (2022).
  15. C. D. Marciniak, T. Feldker, I. Pogorelov, R. Kaubruegger, D. V. Vasilyev, R. van Bijnen, P. Schindler, P. Zoller, R. Blatt, and T. Monz, Optimal metrology with programmable quantum sensors, Nature (London) 603, 604 (2022).
  16. C. Bravo-Prieto, R. LaRose, M. Cerezo, Y. Subasi, L. Cincio, and P. J. Coles, Variational quantum linear solver, Quantum 7, 1188 (2023).
  17. K. J. Sung, J. Yao, M. P. Harrigan, N. C. Rubin, Z. Jiang, L. Lin, R. Babbush, and J. R. McClean, Using models to improve optimizers for variational quantum algorithms, Quantum Sci. Technol. 5, 044008 (2020).
  18. E. Fontana, I. Rungger, R. Duncan, and C. Cîrstoiu, Efficient recovery of variational quantum algorithms landscapes using classical signal processing, arXiv:2208.05958.
  19. F. J. Schreiber, J. Eisert, and J. J. Meyer, Classical surrogates for quantum learning models, Phys. Rev. Lett. 131, 100803 (2023).
  20. S. Tamiya and H. Yamasaki, Stochastic gradient line Bayesian optimization for efficient noise-robust optimization of parameterized quantum circuits, npj Quantum Inf. 8, 90 (2022).
  21. B. Koczor and S. C. Benjamin, Quantum analytic descent, Phys. Rev. Res. 4, 023017 (2022).
  22. S. Stanisic, J. L. Bosse, F. M. Gambetta, R. A. Santos, W. Mruczkiewicz, T. E. O’Brien, E. Ostby, and A. Montanaro, Observing ground-state properties of the Fermi-Hubbard model using a scalable algorithm on a quantum computer, Nat. Commun. 13, 5743 (2022).
  23. C. E. Rasmussen and C. K. I. Williams, Gaussian Processes for Machine Learning (The MIT Press, Cambridge, MA, 2005).
  24. D. R. Jones, A taxonomy of global optimization methods based on response surfaces, J. Global Optim. 21, 345 (2001).
  25. S. Tibaldi, D. Vodola, E. Tignone, and E. Ercolessi, Bayesian optimization for QAOA, IEEE Trans. Quantum Eng. 4, 1 (2023).
  26. J. Müller, W. Lavrijsen, C. Iancu, and W. de Jong, Accelerating noisy VQE optimization with Gaussian processes, in Proceedings of the 2022 IEEE International Conference on Quantum Computing and Engineering (QCE) (IEEE, Piscataway, NJ, 2022), pp. 215–225.
  27. R. Shaffer, L. Kocia, and M. Sarovar, Surrogate-based optimization for variational quantum algorithms, Phys. Rev. A 107, 032415 (2023).
  28. A. Lucas, Ising formulations of many NP problems, Front. Phys. 2, 5 (2014).
  29. E. Farhi, J. Goldstone, and S. Gutmann, A quantum approximate optimization algorithm, arXiv:1411.4028.
  30. L. Bittel, J. Watty, and M. Kliesch, Fast gradient estimation for variational quantum algorithms, arXiv:2210.06484.
  31. K. M. Nakanishi, K. Fujii, and S. Todo, Sequential minimal optimization for quantum-classical hybrid algorithms, Phys. Rev. Res. 2, 043158 (2020).
  32. K. A. Nicoli, C. J. Anders, L. Funcke, T. Hartung, K. Jansen, S. Kühn, K.-R. Müller, P. Stornati, P. Kessel, and S. Nakajima, Physics-informed Bayesian optimization of variational quantum circuits, in Advances in Neural Information Processing Systems (Curran Associates, Inc., Red Hook, NY, 2023).
  33. A. W. R. Smith, A. J. Paige, and M. S. Kim, Faster variational quantum algorithms with quantum kernel-based surrogate models, Quantum Sci. Technol. 8, 045016 (2023).
  34. R. M. Parrish, J. T. Iosue, A. Ozaeta, and P. L. McMahon, A Jacobi diagonalization and Anderson acceleration algorithm for variational quantum algorithm parameter optimization, arXiv:1904.03206.
  35. M. Ostaszewski, E. Grant, and M. Benedetti, Structure optimization for parameterized quantum circuits, Quantum 5, 391 (2021).
  36. Note that we explicitly chose not to compare kernels in a full variational optimization procedure, in order to disentangle the GPM capability of fitting data points from the variational optimization performance, which would also depend on the chosen optimizer.
  37. A. Javadi-Abhari, M. Treinish, K. Krsulich, C. J. Wood, J. Lishman, J. Gacon, S. Martiel, P. D. Nation, L. S. Bishop, A. W. Cross, B. R. Johnson, J. M. Gambetta, Quantum computing with Qiskit, arXiv:2405.08810.
  38. The Qiskit Nature developers and contributors, Qiskit Nature 0.6.0 (0.6.0), Zenodo, 2023, https://doi.org/10.5281/zenodo.7828768.
  39. K. Kandasamy, J. Schneider, and B. Poczos, High dimensional Bayesian optimisation and bandits via additive models, in Proceedings of the 32nd International Conference on Machine Learning, edited by F. Bach and D. Blei (PMLR, Lille, France, 2015),Vol. 37, pp. 295–304.
  40. D. Wierichs, J. Izaac, C. Wang, and C. Y.-Y. Lin, General parameter-shift rules for quantum gradients, Quantum 6, 677 (2022).
  41. J. Spall, Multivariate stochastic approximation using a simultaneous perturbation gradient approximation, IEEE Trans. Autom. Control 37, 332 (1992).
  42. R. Fletcher, Practical Methods of Optimization (John Wiley & Sons, Hoboken, NJ, 2013).
  43. L. Arceci, V. Kuzmin, and R. van Bijnen, Data for “Gaussian process model kernels for noisy optimization in variational quantum algorithms” [Data set], Zenodo, 2025, https://doi.org/10.5281/zenodo.17326251.
  44. Q. Sun, T. C. Berkelbach, N. S. Blunt, G. H. Booth, S. Guo, Z. Li, J. Liu, J. D. McClain, E. R. Sayfutyarova, S. Sharma, S. Wouters, and G. K.-L. Chan, PySCF: The Python-based simulations of chemistry framework, WIREs Comput. Mol. Sci. 8, e1340 (2018).

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