arXiv:2506.12818cs.LGcs.AI2025-06

用近邻方法替代高斯过程,让贝叶斯优化在大量数据下提速百倍。

Taking the GP Out of the Loop

  • 用K近邻估计函数值和不确定性,避免高斯过程的复杂拟合
  • 在5万次观测下,优化提案时间降低1到2个数量级
  • 适合需要快速迭代的大规模黑箱优化场景

贝叶斯优化(BO)传统上用于函数评估昂贵的黑箱问题,但近年来也应用于评估成本较低、观测数据较多的场景。在此情况下,高斯过程(GP)代理模型成为瓶颈:超参数拟合复杂度为𝒪(N³),即使现代实现也需𝒪(N²),且每次优化迭代都要重复。尽管已有方法改进了获取阶段的计算效率,但超参数拟合仍难以扩展。本文提出认知近邻(ENN),一种轻量级替代方案,通过K近邻观测估计函数值及认知与随机不确定性。其拟合与获取均仅需𝒪(N)复杂度。我们构建的TuRBO-ENN方法,将原版TuRBO中的GP代理替换为ENN,采样策略从Thompson采样改为UCB = μ(x) + σ(x)。在无噪声问题中,可省去拟合步骤,直接使用μ(x)与σ(x)的非支配排序作为选择依据。实验表明,在最多50,000个观测下,TuRBO-ENN相比原始TuRBO将提案时间(即拟合+获取时间)降低了一到两个数量级。

原文摘要 · Abstract (English)

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 $\mathrm{UCB} = μ(x) + σ(x)$. For the special case of noise-free problems, we can omit fitting altogether by replacing $\mathrm{UCB}$ with a non-dominated sort over $μ(x)$ and $σ(x)$. 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.

贝叶斯优化近邻方法大规模优化

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