Taking the GP Out of the Loop

摘要

Bayesian optimization (BO) has traditionally solved black-box problems where function evaluation is expensive and, therefore, observations are few. Recently, however, there has been growing interest in applying BO to problems where function evaluation is cheaper and observations are more plentiful. In this regime, scaling to many observations $N$ is impeded by Gaussian-process (GP) surrogates: GP hyperparameter fitting scales as $\mathcal{O}(N^3)$ (reduced to roughly $\mathcal{O}(N^2)$ in modern implementations), and it is repeated at every BO iteration. Many methods improve scaling at acquisition time, but hyperparameter fitting still scales poorly, making it the bottleneck. We propose Epistemic Nearest Neighbors (ENN), a lightweight alternative to GPs that estimates function values and uncertainty (epistemic and aleatoric) from $K$-nearest-neighbor observations. ENN scales as $\mathcal{O}(N)$ for both fitting and acquisition. Our BO method, TuRBO-ENN, replaces the GP surrogate in TuRBO with ENN and its Thompson-sampling acquisition with $\mathrm{UCB} = \mu(x) + \sigma(x)$. For the special case of noise-free problems, we can omit fitting altogether by replacing $\mathrm{UCB}$ with a non-dominated sort over $\mu(x)$ and $\sigma(x)$. We show empirically that TuRBO-ENN reduces proposal time (i.e., fitting time + acquisition time) by one to two orders of magnitude compared to TuRBO at up to 50,000 observations.