用边缘均值提升高维黑箱优化,显著减少计算成本
Efficient optimization of expensive black-box simulators via marginal means, with application to neutrino detector design
- 基于边缘均值构建新优化器,避免仅从已试点选最优
- 在高维下仍保持稳定性能,克服维度灾难问题
- 适用于耗时极长的科学仿真优化,如中微子探测器设计
随着科学计算发展,计算机实验被广泛用于复杂系统优化。然而,对于现代应用(如核物理探测器优化),每次实验需数百小时CPU时间,高维空间下的黑箱优化极具挑战。现有方法多采用'选胜者'(PW)策略,即从有限评估点中选取最优解,但随维度上升,该解常与全局最优相去甚远。为此,本文提出黑箱优化的边缘均值方法(BOMM)。核心思想是利用可高效推断的边缘均值函数,构造全局最优解的估计器,能选择未测试的输入点以提升性能。假设目标函数满足广义加性模型且链接函数未知,在温和条件下,证明了BOMM估计器具有一致性,并缓解了现有方法面临的'维度灾难',支持维度增加时性能不降反升。文中提出基于变换加性高斯过程代理模型的实用框架,并通过数值实验及中微子探测器优化案例验证了BOMM的有效性。
原文摘要 · Abstract (English)
With advances in scientific computing, computer experiments are increasingly used for optimizing complex systems. However, for modern applications, e.g., the optimization of nuclear physics detectors, each experiment run can require hundreds of CPU hours, making the optimization of its black-box simulator over a high-dimensional space a challenging task. Given limited runs at inputs $\mathbf{x}_1, \cdots, \mathbf{x}_n$, the best solution from these evaluated inputs can be far from optimal, particularly as dimensionality increases. Existing black-box methods, however, largely employ this ''pick-the-winner'' (PW) solution, which leads to mediocre optimization performance. To address this, we propose a new Black-box Optimization via Marginal Means (BOMM) approach. The key idea is a new estimator of a global optimizer $\mathbf{x}^*$ that leverages the so-called marginal mean functions, which can be efficiently inferred with limited runs in high dimensions. Unlike PW, this estimator can select solutions beyond evaluated inputs for improved optimization performance. Assuming the objective function follows a generalized additive model with unknown link function and under mild conditions, we prove that the BOMM estimator not only is consistent for optimization, but also has an optimization rate that tempers the ''curse-of-dimensionality'' faced by existing methods, thus enabling better performance as dimensionality increases. We present a practical framework for implementing BOMM using the transformed additive Gaussian process surrogate model. Finally, we demonstrate the effectiveness of BOMM in numerical experiments and an application on neutrino detector optimization in nuclear physics.
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