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arXiv 2503.19081cs.LG
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为科学基础模型铺路:通过约束感知预训练增强偏微分方程的泛化性与鲁棒性

Residuals Are Not Enough: Limits of Physics-Informed Pre-Training for Scientific Foundation Models

University of Stuttgart(斯图加特大学);ICSI(国际科学应用公司);LBNL(劳伦斯伯克利国家实验室);University of California, Berkeley(加州大学伯克利分校)

Serge Kotchourko, Amin Totounferoush, Michael W. Mahoney, Steffen Staab

AI总结:

提出将PDE残差纳入预训练以增强科学基础模型的泛化性与鲁棒性,在三个基准上优于仅用解数据训练的模型。

摘要:

偏微分方程(PDEs)控制着广泛的物理系统,但高效求解它们仍然是一个重大挑战。科学基础模型(SciFM)的概念正成为一种有前景的工具,用于学习跨不同领域的可迁移表示。然而,SciFMs需要大量的解数据,这些数据可能稀缺或计算成本高昂。为了在减少数据依赖的同时最大化泛化能力,我们提出将PDE残差纳入预训练,要么作为唯一的学习信号,要么与数据损失相结合,以弥补训练数据有限或不可行的问题。我们在三个关键基准上评估了这种约束感知预训练:(i)对新物理的泛化,其中材料属性(如扩散系数)相对于训练分布发生偏移;(ii)对全新PDE的泛化,需要适应不同的算子;以及(iii)对噪声微调数据的鲁棒性,确保在现实应用中的稳定性。我们的结果表明,使用PDE约束进行预训练显著增强了泛化能力,在所有基准上均优于仅基于解数据训练的模型。这些发现证明了我们提出的约束感知预训练作为SciFMs关键组件的有效性,为数据高效、可泛化的PDE求解器提供了一种可扩展的方法。

英文摘要:

Scientific foundation models (SciFMs) aim to learn generalizable representations of physical systems governed by partial differential equations (PDEs), enabling transfer across tasks and domains. While physics-informed methods, which leverage PDE residuals as supervisory signals, have shown promise in scientific machine learning (SciML) for improving accuracy and reducing data requirements, their potential in the context of SciFMs remains relatively unexplored. In this evaluation study, we investigate whether (and how) physics-informed pre-training improves the generalization, robustness, and data efficiency of SciFMs. We conduct systematic experiments across a diverse set of PDEs, ranging from simple problems with periodic boundary conditions to more challenging systems such as the Navier-Stokes equations and non-periodic geometries. Our results show that physics-informed pre-training provides clear benefits in ``nice,'' e.g., structured, well-aligned settings: it enhances generalization and reduces data dependence, compared to data-only pre-training. However, these advantages diminish significantly as the downstream tasks become ``harder,'' e.g., as they involve discontinuities or deviate from the pre-training distribution. In complex or structurally different problems, such as those involving new boundary conditions or PDE operators, physics-informed models may perform only on par with---or even worse---than data-driven baselines. While residual-based pre-training helps in idealized regimes, realizing broadly transferable SciFMs will likely require subtler spatiotemporal inductive biases and more principled integration of physical knowledge into model architectures.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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