arXiv:2503.03178cs.LGmath.PR2025-03被引 14

为深度算子网络设计轻量级不确定性量化方法,提升科学计算的可靠性与效率。

Active operator learning with predictive uncertainty quantification for partial differential equations

  • 基于预计算支干输出和稀疏矩阵,实现快速推理与不确定性估计。
  • 在训练数据充足时,不确定性预测无偏且能准确捕捉分布外误差。
  • 适用于贝叶斯优化与主动学习,显著提升外层优化的数据效率与精度。

随着神经算子在快速求解偏微分方程(PDEs)中的广泛应用,理解模型预测的准确性及误差水平对科学应用中可靠代理模型的部署至关重要。现有不确定性量化(UQ)框架多采用集成或贝叶斯方法,训练与推理成本高昂。本文提出一种轻量级预测性UQ方法,专为深度算子网络(DeepONets)设计,并可推广至其他算子网络。在线性与非线性PDE的数值实验中,该框架的不确定性估计无偏,且在足够大的训练数据下能提供准确的分布外不确定性预测。该方法支持快速推理与不确定性计算,可高效驱动传统求解器难以承担的外层分析。我们展示了预测不确定性如何用于贝叶斯优化与主动学习,显著提升外层优化的精度与数据效率。在主动学习设置中,方法扩展至傅里叶神经算子(FNO),并提出适用于其他算子网络的通用策略。为实现实时部署,引入基于预计算支干输出与稀疏放置矩阵的推理策略,使评估时间缩短五倍以上。本方法为时敏场景下的不确定性感知算子学习提供了可行路径。

原文摘要 · Abstract (English)

With the increased prevalence of neural operators being used to provide rapid solutions to partial differential equations (PDEs), understanding the accuracy of model predictions and the associated error levels is necessary for deploying reliable surrogate models in scientific applications. Existing uncertainty quantification (UQ) frameworks employ ensembles or Bayesian methods, which can incur substantial computational costs during both training and inference. We propose a lightweight predictive UQ method tailored for Deep operator networks (DeepONets) that also generalizes to other operator networks. Numerical experiments on linear and nonlinear PDEs demonstrate that the framework's uncertainty estimates are unbiased and provide accurate out-of-distribution uncertainty predictions with a sufficiently large training dataset. Our framework provides fast inference and uncertainty estimates that can efficiently drive outer-loop analyses that would be prohibitively expensive with conventional solvers. We demonstrate how predictive uncertainties can be used in the context of Bayesian optimization and active learning problems to yield improvements in accuracy and data-efficiency for outer-loop optimization procedures. In the active learning setup, we extend the framework to Fourier Neural Operators (FNO) and describe a generalized method for other operator networks. To enable real-time deployment, we introduce an inference strategy based on precomputed trunk outputs and a sparse placement matrix, reducing evaluation time by more than a factor of five. Our method provides a practical route to uncertainty-aware operator learning in time-sensitive settings.

算子网络不确定性量化主动学习PDE求解

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