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Scalable Global Optimization via Local Bayesian Optimization

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Bayesian optimization has recently emerged as a popular method for the sample-efficient optimization of expensive black-box functions. However, the application to high-dimensional problems with several thousand observations remains challenging, and on difficult problems Bayesian optimization is often not competitive with other paradigms. In this paper we take the view that this is due to the implicit homogeneity of the global probabilistic models and an overemphasized exploration that results from global acquisition. This motivates the design of a local probabilistic approach for global optimization of large-scale high-dimensional problems. We propose the $\texttt{TuRBO}$ algorithm that fits a collection of local models and performs a principled global allocation of samples across these models via an implicit bandit approach. A comprehensive evaluation demonstrates that $\texttt{TuRBO}$ outperforms state-of-the-art methods from machine learning and operations research on problems spanning reinforcement learning, robotics, and the natural sciences.

David Eriksson, Michael Pearce, Jacob R Gardner, Ryan Turner, Matthias Poloczek• 2019

Related benchmarks

TaskDatasetResultRank
Receptor Docking AffinityTDC DRD3 (leaderboard)
Affinity Score-12.6
48
CalibrationBrock-Hommes (test)
MSE5.22e-5
40
Parameter CalibrationBrock–Hommes problems (various parameter sets)
Success Rate10
40
Parameter EstimationBrock–Hommes problems (test)
Parameter Estimation Error (Mean)0.0032
40
Offline Model-Based OptimizationUTR
90th Percentile Oracle Score7.91
17
Offline Model-Based OptimizationD'Kitty
Oracle Score (90th Pctl)0.65
17
Offline Model-Based OptimizationChEMBL
90th Percentile Oracle Score0.5
17
Offline Model-Based OptimizationTF Bind 8
90th Percentile Oracle Score38.6
17
Offline Model-Based OptimizationGFP
90th Percentile Oracle Score1.43
17
Model-Based OptimizationDesign-Bench 2022 (test)
TF-Bind-8 Score0.895
16
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