Scalable Global Optimization via Local Bayesian Optimization
About
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.
Related benchmarks
| Task | Dataset | Result | Rank | |
|---|---|---|---|---|
| Receptor Docking Affinity | TDC DRD3 (leaderboard) | Affinity Score-12.6 | 48 | |
| Calibration | Brock-Hommes (test) | MSE5.22e-5 | 40 | |
| Parameter Calibration | Brock–Hommes problems (various parameter sets) | Success Rate10 | 40 | |
| Parameter Estimation | Brock–Hommes problems (test) | Parameter Estimation Error (Mean)0.0032 | 40 | |
| Offline Model-Based Optimization | UTR | 90th Percentile Oracle Score7.91 | 17 | |
| Offline Model-Based Optimization | D'Kitty | Oracle Score (90th Pctl)0.65 | 17 | |
| Offline Model-Based Optimization | ChEMBL | 90th Percentile Oracle Score0.5 | 17 | |
| Offline Model-Based Optimization | TF Bind 8 | 90th Percentile Oracle Score38.6 | 17 | |
| Offline Model-Based Optimization | GFP | 90th Percentile Oracle Score1.43 | 17 | |
| Model-Based Optimization | Design-Bench 2022 (test) | TF-Bind-8 Score0.895 | 16 |