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The reparameterization trick for acquisition functions

About

Bayesian optimization is a sample-efficient approach to solving global optimization problems. Along with a surrogate model, this approach relies on theoretically motivated value heuristics (acquisition functions) to guide the search process. Maximizing acquisition functions yields the best performance; unfortunately, this ideal is difficult to achieve since optimizing acquisition functions per se is frequently non-trivial. This statement is especially true in the parallel setting, where acquisition functions are routinely non-convex, high-dimensional, and intractable. Here, we demonstrate how many popular acquisition functions can be formulated as Gaussian integrals amenable to the reparameterization trick and, ensuingly, gradient-based optimization. Further, we use this reparameterized representation to derive an efficient Monte Carlo estimator for the upper confidence bound acquisition function in the context of parallel selection.

James T. Wilson, Riccardo Moriconi, Frank Hutter, Marc Peter Deisenroth• 2017

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TaskDatasetResultRank
Offline Black-box OptimizationD'Kitty
Normalized Median Score0.883
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Offline Black-box OptimizationLLM-DM
Normalized Median Score89.2
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Offline Black-box OptimizationAnt
Normalized Median Score0.567
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Offline Black-box OptimizationTF8
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Offline Black-box OptimizationTF10
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Offline Black-box OptimizationSuperC
Normalized Median Score30
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Offline Black-box OptimizationOverall Task Suite SuperC, Ant, D’Kitty, LLM-DM, TF8, TF10
Mean Rank15.5
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Offline Model-Based OptimizationD'Kitty Morphology Design-Bench
100th Percentile Score89.6
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Offline Model-Based OptimizationAnt Morphology Design-Bench
100th Percentile Score0.819
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Offline Model-Based OptimizationSuperconductor Design-Bench
Score (P100)40.2
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