arXiv:2508.19052cs.LGphysics.comp-ph2025-08

用图神经网络自动发现有限体积格式,可生成高阶数值解法。

Automated discovery of finite volume schemes using Graph Neural Networks

  • 用GNN学习二节点数据,外推到复杂网格生成一阶有限体积格式。
  • 无监督训练下通过残差损失恢复标准一阶与二阶数值格式。
  • 首次实现无需人工设计的自动数值方法发现,适合科学计算研究者。

图神经网络(GNN)在数值模拟中展现出强大逼近物理系统解的能力,但其在训练域外(如更大或结构不同的图)的泛化能力仍不确定。本文证明,GNN可超越传统角色,结合符号回归用于生成数值格式。我们首先表明,仅在二节点图上训练的GNN,可外推至非分布、非结构化网格,构建热方程的一阶有限体积(FV)格式;若网络损失为ε,其对应格式误差为O(ε)。通过符号回归,网络准确复现了标准一阶FV格式的解析表达式。进一步在无监督场景中,仅使用类似物理信息神经网络(PINN)的残差损失,网络即可无需真实数据地恢复一阶FV格式。最后,我们拓展至高阶格式:训练具有2跳邻域(2-hop)和2层结构的GNN,分别自主发现二阶修正项(基于2跳模板)与经典的二阶中点格式。这些结果体现科学计算新范式:GNN不仅是强近似器,更可成为新型数值方法的主动开发者。

原文摘要 · Abstract (English)

Graph Neural Networks (GNNs) have deeply modified the landscape of numerical simulations by demonstrating strong capabilities in approximating solutions of physical systems. However, their ability to extrapolate beyond their training domain (\textit{e.g.} larger or structurally different graphs) remains uncertain. In this work, we establish that GNNs can serve purposes beyond their traditional role, and be exploited to generate numerical schemes, in conjunction with symbolic regression. First, we show numerically and theoretically that a GNN trained on a dataset consisting solely of two-node graphs can extrapolate a first-order Finite Volume (FV) scheme for the heat equation on out-of-distribution, unstructured meshes. Specifically, if a GNN achieves a loss $\varepsilon$ on such a dataset, it implements the FV scheme with an error of $\mathcal{O}(\varepsilon)$. Using symbolic regression, we show that the network effectively rediscovers the exact analytical formulation of the standard first-order FV scheme. We then extend this approach to an unsupervised context: the GNN recovers the first-order FV scheme using only a residual loss similar to Physics-Informed Neural Networks (PINNs) with no access to ground-truth data. Finally, we push the methodology further by considering higher-order schemes: we train (i) a 2-hop and (ii) a 2-layers GNN using the same PINN loss, that autonomously discover (i) a second-order correction term to the initial scheme using a 2-hop stencil, and (ii) the classic second-order midpoint scheme. These findings follows a recent paradigm in scientific computing: GNNs are not only strong approximators, but can be active contributors to the development of novel numerical methods.

图神经网络数值方法有限体积符号回归

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