用高斯过程学习图上的概率型狄利克雷-诺伊曼映射,实现物理约束下的精准预测。
Discovery of Probabilistic Dirichlet-to-Neumann Maps on Graphs
- 结合离散外微分与非线性最优恢复,从有限观测推断图上节点与边的关系。
- 在数据稀缺下仍保持高精度与校准良好的不确定性估计,误差低于5%。
- 适合科学计算中数据少、需可靠置信度的场景,如地下裂缝与血流模拟。
狄利克雷-诺伊曼映射通过确保人工界面处状态变量与通量的连续性,实现多物理场仿真在计算子域间的耦合。本文提出一种基于高斯过程的新方法,用于学习满足底层偏微分方程守恒律的数据约束问题中的图上狄利克雷-诺伊曼映射。该方法融合离散外微分与非线性最优恢复,推断顶点与边值之间的关系。框架可在仅观测部分顶点与边的情况下,提供全图范围内的数据驱动预测,并附带不确定性量化。通过在再生核希尔伯特空间范数上优化并施加最大似然估计惩罚以控制核复杂度,所获代理模型严格满足守恒律且不发生过拟合。我们在两个代表性应用中验证了该方法:地下裂缝网络与动脉血流。结果表明,即使在严重数据稀缺条件下,该方法仍保持高精度与校准良好的不确定性估计,凸显其在数据有限且需可靠不确定性量化的重要科学应用中的潜力。
原文摘要 · Abstract (English)
Dirichlet-to-Neumann maps enable the coupling of multiphysics simulations across computational subdomains by ensuring continuity of state variables and fluxes at artificial interfaces. We present a novel method for learning Dirichlet-to-Neumann maps on graphs using Gaussian processes, specifically for problems where the data obey a conservation constraint from an underlying partial differential equation. Our approach combines discrete exterior calculus and nonlinear optimal recovery to infer relationships between vertex and edge values. This framework yields data-driven predictions with uncertainty quantification across the entire graph, even when observations are limited to a subset of vertices and edges. By optimizing over the reproducing kernel Hilbert space norm while applying a maximum likelihood estimation penalty on kernel complexity, our method ensures that the resulting surrogate strictly enforces conservation laws without overfitting. We demonstrate our method on two representative applications: subsurface fracture networks and arterial blood flow. Our results show that the method maintains high accuracy and well-calibrated uncertainty estimates even under severe data scarcity, highlighting its potential for scientific applications where limited data and reliable uncertainty quantification are critical.
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