A solution to the ill‐conditioning of gradient‐enhanced covariance matrices for Gaussian processes
Bibliographic record
Abstract
Abstract Gaussian processes provide probabilistic surrogates for various applications including classification, uncertainty quantification, and optimization. Using a gradient‐enhanced covariance matrix can be beneficial since it provides a more accurate surrogate relative to its gradient‐free counterpart. An acute problem for Gaussian processes, particularly those that use gradients, is the ill‐conditioning of their covariance matrices. Several methods have been developed to address this problem for gradient‐enhanced Gaussian processes but they have various drawbacks such as limiting the data that can be used, imposing a minimum distance between evaluation points in the parameter space, or constraining the hyperparameters. In this paper a diagonal preconditioner is applied to the covariance matrix along with a modest nugget to ensure that the condition number of the covariance matrix is bounded, while avoiding the drawbacks listed above. The method can be applied with any twice‐differentiable kernel and when there are noisy function and gradient evaluations. Optimization results for a gradient‐enhanced Bayesian optimizer with the Gaussian kernel are compared with the use of the preconditioning method, a baseline method that constrains the hyperparameters, and a rescaling method that increases the distance between evaluation points. The Bayesian optimizer with the preconditioning method converges the optimality, that is, the norm of the gradient, an additional 5 to 9 orders of magnitude relative to when the baseline method is used and it does so in fewer iterations than with the rescaling method. The preconditioning method is available in the open source Python library GpGradPy, which can be found at https://github.com/marchildon/gpgradpy/tree/paper_precon .
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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 | 0.019 |
| Meta-epidemiology (narrow) | 0.002 | 0.001 |
| Meta-epidemiology (broad) | 0.002 | 0.002 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.003 |
| Scholarly communication | 0.002 | 0.002 |
| Open science | 0.001 | 0.004 |
| Research integrity | 0.003 | 0.005 |
| Insufficient payload (model declined to judge) | 0.008 | 0.001 |
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".