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#6043. Deterministic global optimization with Gaussian processes embedded
| July 2026 | publication date |
| Proposal available till | 28-05-2025 |
| 4 total number of authors per manuscript | 0 $ |
| The title of the journal is available only for the authors who have already paid for |
| Journal’s subject area: |
| Theoretical Computer Science; Software; |
| place 1 | place 2 | place 3 | place 4 |
| Free | Free | Free | Free |
| 2350 $ | 1200 $ | 1050 $ | 900 $ |
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Abstract:
Gaussian processes (Kriging) are interpolating data-driven models that are frequently applied in various disciplines. Often, Gaussian processes are trained on datasets and are subsequently embedded as surrogate models in optimization problems. These optimization problems are nonconvex and global optimization is desired. However, previous literature observed computational burdens limiting deterministic global optimization to Gaussian processes trained on few data points. We propose a reduced-space formulation for deterministic global optimization with trained Gaussian processes embedded. For optimization, the branch-and-bound solver branches only on the free variables and McCormick relaxations are propagated through explicit Gaussian process models. The approach also leads to significantly smaller and computationally cheaper subproblems for lower and upper bounding. To further accelerate convergence, we derive envelopes of common covariance functions for GPs and tight relaxations of acquisition functions used in Bayesian optimization including expected improvement, probability of improvement, and lower confidence bound. In total, we reduce computational time by orders of magnitude compared to state-of-the-art methods, thus overcoming previous computational burdens.
Keywords:
Acquisition function; Bayesian optimization; Chance-constrained programming; Expected improvement; Kriging; Machine learning; Reduced-space
Contacts :
2 place - free (for sale)
3 place - free (for sale)
4 place - free (for sale)
Abstract:
Gaussian processes (Kriging) are interpolating data-driven models that are frequently applied in various disciplines. Often, Gaussian processes are trained on datasets and are subsequently embedded as surrogate models in optimization problems. These optimization problems are nonconvex and global optimization is desired. However, previous literature observed computational burdens limiting deterministic global optimization to Gaussian processes trained on few data points. We propose a reduced-space formulation for deterministic global optimization with trained Gaussian processes embedded. For optimization, the branch-and-bound solver branches only on the free variables and McCormick relaxations are propagated through explicit Gaussian process models. The approach also leads to significantly smaller and computationally cheaper subproblems for lower and upper bounding. To further accelerate convergence, we derive envelopes of common covariance functions for GPs and tight relaxations of acquisition functions used in Bayesian optimization including expected improvement, probability of improvement, and lower confidence bound. In total, we reduce computational time by orders of magnitude compared to state-of-the-art methods, thus overcoming previous computational burdens.
Keywords:
Acquisition function; Bayesian optimization; Chance-constrained programming; Expected improvement; Kriging; Machine learning; Reduced-space
Contacts :
