Bayesian optimization is a sample-efficient black-box optimization procedure that is typically applied to a small number of independent objectives. However, in practice we often wish to optimize objectives defined over many correlated outcomes (or “tasks”). For example, scientists may want to optimize the coverage of a cell tower network across a dense grid of locations. Similarly, engineers may seek to balance the performance of a robot across dozens of different environments via constrained or robust optimization. However, the Gaussian Process (GP) models typically used as probabilistic surrogates for multi-task Bayesian optimization scale poorly with the number of outcomes, greatly limiting applicability. We devise an efficient technique for exact multi-task GP sampling that combines exploiting Kronecker structure in the covariance matrices with Matheron’s identity, allowing us to perform Bayesian optimization using exact multi-task GP models with tens of thousands of correlated outputs. In doing so, we achieve substantial improvements in sample efficiency compared to existing approaches that model solely the outcome metrics. We demonstrate how this unlocks a new class of applications for Bayesian optimization across a range of tasks in science and engineering, including optimizing interference patterns of an optical interferometer with 65,000 outputs. 
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                            Bayesian Optimization with Conformal Prediction Sets
                        
                    
    
            Bayesian optimization is a coherent, ubiquitous approach to decision-making under uncertainty, with applications including multi-arm bandits, active learning, and black-box optimization. Bayesian optimization selects decisions (i.e. objective function queries) with maximal expected utility with respect to the posterior distribution of a Bayesian model, which quantifies reducible, epistemic uncertainty about query outcomes. In practice, subjectively implausible outcomes can occur regularly for two reasons: 1) model misspecification and 2) covariate shift. Conformal prediction is an uncertainty quantification method with coverage guarantees even for misspecified models and a simple mechanism to correct for covariate shift. We propose conformal Bayesian optimization, which directs queries towards regions of search space where the model predictions have guaranteed validity, and investigate its behavior on a suite of black-box optimization tasks and tabular ranking tasks. In many cases we find that query coverage can be significantly improved without harming sample-efficiency. 
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                            - Award ID(s):
- 2145492
- PAR ID:
- 10421379
- Date Published:
- Journal Name:
- Artificial Intelligence and Statistics
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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