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Active Quantum Kernel Acquisition for Gaussian Process Regression

Machine Learning 2026-06-27 v1

Abstract

Quantum kernel estimation on near-term hardware is shot-budgeted: every entry of the kernel Gram matrix is a Bernoulli expectation that must be sampled with a finite number of circuit executions. Recent work on quantum kernel classification has shown that allocating shots non-uniformly across kernel entries, weighted by their downstream task sensitivity, can reduce the shot budget required to reach a target accuracy. We extend this idea to Gaussian process (GP) regression, a setting whose downstream quantities (full-spectrum posterior variance, log-determinant, marginal likelihood) couple to kernel error more tightly than the sign-only outputs of classification. We derive three closed-form pair-level sensitivities predictive coupling αiαj|\alpha_i\alpha_j|, leave-one-out residual, and marginal-likelihood gradient and plug them into a Neyman-style minimum-variance allocation rule. To prevent catastrophic over-concentration when the warm-up sensitivity estimate is itself noisy, we add a high uniform coverage floor justified by a Frobenius lower bound on the missing-entry perturbation. On four UCI benchmarks and two synthetic RBF + Bernoulli controlled studies, the resulting allocator delivers 1010--21%21\% test-RMSE improvement over uniform allocation across the moderate-budget regime. The gain transfers (i) to genuine ZZ and Pauli-Z quantum kernels on quantum-natural data (13-13--15%15\% at low budget, p<0.05p<0.05 paired) and (ii) to four downstream tasks (Bayesian quadrature, heteroscedastic regression, hyperparameter learning, multi-output Cokriging). On UCI features embedded into a ZZ kernel the gain disappears, consistent with the exponential-concentration regime where shot allocation has nothing to exploit.

Cite

@article{arxiv.2606.28833,
  title  = {Active Quantum Kernel Acquisition for Gaussian Process Regression},
  author = {Jian Xu and Delu Zeng and Qibin Zhao},
  journal= {arXiv preprint arXiv:2606.28833},
  year   = {2026}
}