arXiv:2410.01337cs.LGcs.AI2024-10ICLR被引 23

用图神经网络+物理编码,小数据也能高精度预测复杂动态系统。

PhyMPGN: Physics-encoded Message Passing Graph Network for spatiotemporal PDE systems

  • 将图网络嵌入数值积分器,结合物理约束建模时空演化。
  • 在粗略非结构网格上实现最先进精度,小样本下仍稳定表现。
  • 适合需要物理一致性、数据稀缺的科学计算场景。

求解偏微分方程(PDE)是建模复杂动力系统的核心。近年来,基于数据驱动的神经网络模型在预测时空动力学方面展现出显著优势(如相比经典数值方法大幅提升速度)。然而,现有神经模型通常依赖大量训练数据,泛化与外推能力有限,在复杂条件下(如不规则网格、复杂边界条件、多变参数等)难以生成准确可靠的物理预测。为此,本文提出一种新图学习方法——物理编码消息传递图网络(PhyMPGN),用于在少量训练数据下对不规则网格上的时空PDE系统进行建模。具体而言,将图网络集成至数值积分器中,以近似给定PDE系统的时序推进过程。考虑到许多物理现象由扩散过程主导,设计可学习的拉普拉斯模块,编码离散拉普拉斯-贝尔特拉米算子,引导图网络在物理可行解空间中学习。同时引入边界条件填充策略,提升模型收敛性与准确性。大量实验表明,PhyMPGN可在粗糙非结构网格上准确预测多种时空动态,持续达到当前最优性能,并显著优于其他基线模型。

原文摘要 · Abstract (English)

Solving partial differential equations (PDEs) serves as a cornerstone for modeling complex dynamical systems. Recent progresses have demonstrated grand benefits of data-driven neural-based models for predicting spatiotemporal dynamics (e.g., tremendous speedup gain compared with classical numerical methods). However, most existing neural models rely on rich training data, have limited extrapolation and generalization abilities, and suffer to produce precise or reliable physical prediction under intricate conditions (e.g., irregular mesh or geometry, complex boundary conditions, diverse PDE parameters, etc.). To this end, we propose a new graph learning approach, namely, Physics-encoded Message Passing Graph Network (PhyMPGN), to model spatiotemporal PDE systems on irregular meshes given small training datasets. Specifically, we incorporate a GNN into a numerical integrator to approximate the temporal marching of spatiotemporal dynamics for a given PDE system. Considering that many physical phenomena are governed by diffusion processes, we further design a learnable Laplace block, which encodes the discrete Laplace-Beltrami operator, to aid and guide the GNN learning in a physically feasible solution space. A boundary condition padding strategy is also designed to improve the model convergence and accuracy. Extensive experiments demonstrate that PhyMPGN is capable of accurately predicting various types of spatiotemporal dynamics on coarse unstructured meshes, consistently achieves the state-of-the-art results, and outperforms other baselines with considerable gains.

图神经网络PDE求解物理信息

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