Benchmarking of quantum fidelity kernels for Gaussian process regression
Bibliographic record
Abstract
Abstract Quantum computing algorithms have been shown to produce performant quantum kernels for machine-learning classification problems. Here, we examine the performance of quantum kernels for regression problems of practical interest. For an unbiased benchmarking of quantum kernels, it is necessary to construct the most optimal functional form of the classical kernels and the most optimal quantum kernels for each given data set. We develop an algorithm that uses an analog of the Bayesian information criterion to optimize the sequence of quantum gates used to estimate quantum kernels for Gaussian process models. The algorithm increases the complexity of the quantum circuits incrementally, while improving the performance of the resulting kernels, and is shown to yield much higher model accuracy with fewer quantum gates than a fixed quantum circuit ansatz. We demonstrate that quantum kernels thus obtained can be used to build accurate models of global potential energy surfaces (PES) for polyatomic molecules. The average interpolation error of the six-dimensional PES obtained with a random distribution of 2000 energy points is 16 cm−1 for H3O+, 15 cm−1 for H2CO and 88 cm−1 for HNO2. We show that a compositional optimization of classical kernels for Gaussian process regression converges to the same errors. This indicates that quantum kernels can achieve the same, though not better, expressivity as classical kernels for regression problems.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.004 | 0.012 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.000 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.001 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.001 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one source (direct Gemma or distilled Codex), not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".