从概率框架出发,揭示物理信息模型如何通过结构提升泛化能力。
A PAC-Bayesian View of Generalisation for Physics-Informed Machine Learning

- 用多任务视角统一处理数据与物理方程残差,避免传统方法的松散上界
- 发现损失梯度范数决定复杂度,物理规律直接改善泛化性能
- 提出可优化的自约束学习算法,实测比基线紧得多且可训练
物理信息机器学习(PIML)将偏微分方程等机理知识融入数据驱动模型。尽管表现优异,其在无界损失回归设置下的统计泛化性质仍不清晰。现有分析依赖近似或稳定性论证,未能充分揭示物理结构对有限数据下泛化的具体影响。本文构建基于PAC-Bayesian的PIML分析框架,在无界损失下提供高概率泛化保证。采用多任务视角,联合处理数据保真度、PDE残差、初值与边界条件,规避标准并集界带来的松散性。利用物理信息目标的结构特性,推导出复杂度与输入梯度范数相关的新型界,揭示物理正则性与泛化间的直接关联。在Sobolev与Poincaré型假设下,得到两类在不同场景下权衡统计复杂度与平滑性的界。基于此,提出一种自约束感知的学习算法,直接优化可计算的界代理函数,并设计实用方法估算真实场景中的相关常数。在标准PDE基准上的实验表明,所提界非平凡,显著优于并集界基线,且可在训练中有效最小化。整体为物理信息模型的泛化提供了原则性统计基础。
原文摘要 · Abstract (English)
Physics-informed machine learning (PIML) integrates mechanistic knowledge, typically in the form of partial differential equations (PDE), into data-driven models. Despite strong empirical performance, its statistical generalisation properties remain poorly understood, particularly in the regression setting with unbounded losses. Existing analyses rely on approximation or stability arguments and do not fully capture how physical structure influences generalisation from finite data. In this work, we develop a PAC-Bayesian framework for PIML that provides high-probability generalisation guarantees in the presence of unbounded losses. We adopt a multi-task perspective that jointly treats data fidelity, PDE residuals, initial and boundary conditions, avoiding the looseness induced by standard union-bound approaches. Our analysis leverages the structure of physics-informed objectives to derive novel bounds where the complexity scales with input-gradient norms of the losses, revealing a direct link between physical regularity and generalisation. We instantiate this framework under Sobolev and Poincaré-type assumptions, yielding two classes of bounds that trade off statistical complexity and smoothness in different regimes. Building on these results, we propose a self-bounding-aware learning algorithm that directly optimises tractable surrogates of the derived bounds, along with a practical procedure to estimate the associated constants in realistic settings. Empirical evaluations on standard PDE benchmarks demonstrate that our bounds are non-vacuous, significantly tighter than union-bound baselines, and can be effectively minimised during training. Overall, our results provide a principled statistical foundation for the generalisation of physics-informed models.
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