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Deterministic global optimization with Gaussian processes embedded

Authors: Schweidtmann, Artur M.; Bongartz, Dominik; Grothe, Daniel; Kerkenhoff, Tim; Lin, Xiaopeng; Najman, Jaromil; Mitsos, Alexander;

Deterministic global optimization with Gaussian processes embedded

Abstract

AbstractGaussian 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. We demonstrate the performance and scaling of the proposed method and apply it to Bayesian optimization with global optimization of the acquisition function and chance-constrained programming. The Gaussian process models, acquisition functions, and training scripts are available open-source within the “MeLOn—MachineLearning Models for Optimization” toolbox (https://git.rwth-aachen.de/avt.svt/public/MeLOn).

Keywords

Technology, Mathematics, Applied, Software, source code, etc. for problems pertaining to probability theory, FLOWSHEET OPTIMIZATION, Chance-constrained programming, Nonconvex programming, global optimization, DESIGN, PROGRAMS, acquisition function, chance-constrained programming, Nonlinear programming, 0102 Applied Mathematics, Machine learning, 4901 Applied mathematics, kriging, ALGORITHM, STRATEGY, 0802 Computation Theory and Mathematics, Bayesian optimization, Science & Technology, 4602 Artificial intelligence, Operations Research & Management Science, 0103 Numerical and Computational Mathematics, expected improvement, Computer Science, Software Engineering, Reduced-space, reduced-space, General topics in artificial intelligence, 004, Kriging, Applications of mathematical programming, machine learning, Expected improvement, SURROGATE MODELS, HYBRID MODELS, Physical Sciences, Computer Science, SIMULATION, Acquisition function, info:eu-repo/classification/ddc/004, Mathematics

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
39
Top 10%
Top 10%
Top 1%
Green
hybrid