arXiv:2602.10670cs.LGmath-ph2026-02

用物理知识改造搜索空间,让复杂仪器自动对准更快更准。

Domain Knowledge Guided Bayesian Optimization For Autonomous Alignment Of Complex Scientific Instruments

  • 引入物理先验知识变换坐标系,解耦参数并对齐主搜索方向。
  • 在12维光学系统上实现稳定收敛,传统方法均失败。
  • 适合高维、强耦合的科学仪器自动化调优场景。

贝叶斯优化(BO)是优化复杂非线性系统的强大工具,但在高维、参数紧密耦合且目标函数景观高度不对称、奖励稀疏的问题中性能下降。在类似‘大海捞针’的场景下,即使先进方法如信任域贝叶斯优化(TuRBO)也常表现不佳。本文提出一种基于领域知识的贝叶斯优化方法,利用物理洞察将输入特征解耦,并将活跃子空间对齐至主要搜索轴。该方法在具有12维、6晶体的分裂-延迟光学系统上验证,传统方法(标准BO、TuRBO、多目标BO)均未能获得满意结果。结合反向退火探索策略后,该方法能可靠收敛至全局最优。关键在于坐标变换使搜索轴与问题活跃子空间一致,显著加速搜索过程。随着大型望远镜、X射线自由电子激光光谱仪等复杂科学仪器增多,对鲁棒高维优化的需求日益增长。本研究展示了一种通用范式:通过物理先验简化高维耦合优化问题,可实现快速、鲁棒的自动化调校,同时兼容现有优化算法。

原文摘要 · Abstract (English)

Bayesian Optimization (BO) is a powerful tool for optimizing complex non-linear systems. However, its performance degrades in high-dimensional problems with tightly coupled parameters and highly asymmetric objective landscapes, where rewards are sparse. In such needle-in-a-haystack scenarios, even advanced methods like trust-region BO (TurBO) often lead to unsatisfactory results. We propose a domain knowledge guided Bayesian Optimization approach, which leverages physical insight to fundamentally simplify the search problem by transforming coordinates to decouple input features and align the active subspaces with the primary search axes. We demonstrate this approach's efficacy on a challenging 12-dimensional, 6-crystal Split-and-Delay optical system, where conventional approaches, including standard BO, TuRBO and multi-objective BO, consistently led to unsatisfactory results. When combined with an reverse annealing exploration strategy, this approach reliably converges to the global optimum. The coordinate transformation itself is the key to this success, significantly accelerating the search by aligning input co-ordinate axes with the problem's active subspaces. As increasingly complex scientific instruments, from large telescopes to new spectrometers at X-ray Free Electron Lasers are deployed, the demand for robust high-dimensional optimization grows. Our results demonstrate a generalizable paradigm: leveraging physical insight to transform high-dimensional, coupled optimization problems into simpler representations can enable rapid and robust automated tuning for consistent high performance while still retaining current optimization algorithms.

贝叶斯优化自动化调优高维优化科学仪器

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