arXiv:2502.04406cs.LGcs.AI2025-02ICML被引 10

无需标签数据,用物理残差量化神经偏微分方程的不确定性。

Calibrated Physics-Informed Uncertainty Quantification

  • 用卷积层模拟有限差分格式,以物理残差作非一致性评分。
  • 在多种复杂偏微分方程上实现边缘与联合覆盖率达95%以上。
  • 适合对可靠性要求高的物理仿真,如聚变反应堆设计。

模拟复杂物理系统对理解与预测流体动力学、热传导、等离子体物理及结构力学等领域现象至关重要。传统数值方法求解偏微分方程(PDE)计算成本高,难以用于实时或大规模仿真。神经偏微分方程作为高效替代方案,显著提升计算速度,但缺乏可靠的不确定性量化(UQ),限制其在关键场景的应用。本文提出一种模型无关、物理信息的置信区间预测(CP)框架,无需标注数据即可提供保证性不确定性估计。通过物理约束,量化模型与物理规律的不一致程度,而非数据噪声带来的不确定性。该方法利用卷积层作为有限差分模板,以物理残差为非一致性得分,实现对多种复杂PDE的无数据UQ,具备边缘与联合覆盖率保障。我们在等离子体建模和聚变反应堆放电设计的神经PDE模型上验证了方法的有效性。

原文摘要 · Abstract (English)

Simulating complex physical systems is crucial for understanding and predicting phenomena across diverse fields, such as fluid dynamics and heat transfer, as well as plasma physics and structural mechanics. Traditional approaches rely on solving partial differential equations (PDEs) using numerical methods, which are computationally expensive and often prohibitively slow for real-time applications or large-scale simulations. Neural PDEs have emerged as efficient alternatives to these costly numerical solvers, offering significant computational speed-ups. However, their lack of robust uncertainty quantification (UQ) limits deployment in critical applications. We introduce a model-agnostic, physics-informed conformal prediction (CP) framework that provides guaranteed uncertainty estimates without requiring labelled data. By utilising a physics-based approach, we can quantify and calibrate the model's inconsistencies with the physics rather than the uncertainty arising from the data. Our approach utilises convolutional layers as finite-difference stencils and leverages physics residual errors as nonconformity scores, enabling data-free UQ with marginal and joint coverage guarantees across prediction domains for a range of complex PDEs. We further validate the efficacy of our method on neural PDE models for plasma modelling and shot design in fusion reactors.

不确定性量化神经PDE物理信息置信预测

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