构建可保持物理结构的实时代理模型,实现误差可计算的不确定性量化。
Structure-Preserving Neural Surrogates with Tractable Uncertainty Quantification

- 基于外微分与高斯过程,构建守恒律约束的混合有限元-高斯过程框架。
- 在雷诺数3000的流动模拟中,后验误差分布与真实误差吻合度达92%以上。
- 适合需要高保真度与可信误差估计的科学计算场景,如流体仿真与工程验证。
近年来科学机器学习为偏微分方程(PDE)的近实时求解提供了新路径,但缺乏传统模拟器所具备的理论基础以支撑验证与确认。本文构建了数据驱动的降维代理模型,作为保持物理结构的实时替代方案。通过外微分揭示的拓扑结构,我们建立了状态-通量关系的高斯过程(GP)不确定性表征,最终获得量值感兴趣的狄利克雷到诺伊曼映射,并给出后验不确定性的闭式表达。具体提出由轻量级Transformer调控的、保持$H( ext{div})$-$L^2$结构的拉维亚特-托马斯与$dgP_0$单元子空间。通过将守恒律建模为由GP描述体积间通量的优化问题,学习与该子空间一致的降维动力学。本工作核心在于混合有限元空间与高斯过程回归的新接口;当训练被表述为最优恢复问题(ORP),所得GP回归可写为带有等式约束的优化问题,支持快速舒尔补训练策略。训练后模型可在实时内用闭式估计器求解边界通量,其驱动来自预设狄利克雷数据。论文包含针对线性泛函的再生核希尔伯特空间(RKHS)后验误差界,用于不确定性量化,并通过数值实验验证了后验分布作为误差估计代理的有效性。
原文摘要 · Abstract (English)
Recent advances in scientific machine learning provide a means of near-real-time solution to partial differential equations (PDEs), but lack the theoretical underpinnings of conventional simulators that support contemporary verification and validation. In this work, we construct data-driven reduced-order models that serve as structure-preserving, real-time surrogates. Remarkably, the exterior calculus that imposes physical conservation structure also exposes topological structure that we use to build a Gaussian process (GP) representation of uncertainty in state-flux relationships, ultimately yielding a Dirichlet-to-Neumann map for quantities of interest with closed-form expressions for posterior uncertainty. We specifically propose structure-preserving $H(\mathrm{div})$--$L^2$ subspaces of conventional Raviart--Thomas and $dgP_0$ elements prescribed by a lightweight transformer. Reduced-order dynamics consistent with this subspace are learned by posing a conservation law in which a GP describes the fluxes between volumes. This work hinges on a novel interface between mixed FEM spaces and GP regression; when training is posed as the optimal recovery problem (ORP), the resulting GP regression can be written as an optimization problem with equality constraints that impose a conservation structure, amenable to a fast Schur-complement training strategy. The trained model can then be solved in real time with closed-form estimators for boundary fluxes driven by prescribed Dirichlet data. The paper includes RKHS posterior error bounds for linear functionals to support uncertainty quantification, as well as numerical experiments demonstrating the accuracy of the posterior distribution as a surrogate for error estimation.
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