arXiv:2504.08277cs.LG2025-04被引 9

用自动微分实现任意几何上的精确梯度计算,提升PDE求解精度与泛化能力。

Enabling Automatic Differentiation with Mollified Graph Neural Operators

  • 引入光滑化图神经算子,结合自动微分在任意网格上计算精确梯度
  • 在规则网格上误差降低20倍,在无结构点云上误差低两个数量级
  • 适用于复杂几何的反向设计与形状优化,训练速度快1~3个数量级

物理信息神经算子通过结合数据损失和物理损失学习偏微分方程(PDE)的解算子,但其物理损失依赖于导数。传统谱方法和有限差分法因分辨率有限导致近似误差。本文提出光滑化图神经算子(mGNO),是首个利用自动微分在任意几何上计算精确梯度的方法。该方法可在不规则网格和变化几何上高效训练,并在随机采样点无缝评估物理损失,提升泛化性。在规则网格上,mGNO配合自动微分将相对数据误差降低20倍,尽管训练较慢;在无结构点云上,仅需远低于有限差分所需的分辨率即可求解,误差比机器学习基线(Meta-PDE)低两个数量级,且相比数值求解器在相似精度下提速1至3个数量级。mGNO还可用于复杂几何上的反向设计与形状优化问题。

原文摘要 · Abstract (English)

Physics-informed neural operators offer a powerful framework for learning solution operators of partial differential equations (PDEs) by combining data and physics losses. However, these physics losses rely on derivatives. Computing these derivatives remains challenging, with spectral and finite difference methods introducing approximation errors due to finite resolution. Here, we propose the mollified graph neural operator ($m$GNO), the first method to leverage automatic differentiation and compute exact gradients on arbitrary geometries. This enhancement enables efficient training on irregular grids and varying geometries while allowing seamless evaluation of physics losses at randomly sampled points for improved generalization. For a PDE example on regular grids, $m$GNO paired with autograd reduced the L2 relative data error by 20x compared to finite differences, although training was slower. It can also solve PDEs on unstructured point clouds seamlessly, using physics losses only, at resolutions vastly lower than those needed for finite differences to be accurate enough. On these unstructured point clouds, $m$GNO leads to errors that are consistently 2 orders of magnitude lower than machine learning baselines (Meta-PDE, which accelerates PINNs) for comparable runtimes, and also delivers speedups from 1 to 3 orders of magnitude compared to the numerical solver for similar accuracy. $m$GNOs can also be used to solve inverse design and shape optimization problems on complex geometries.

神经算子自动微分PDE求解无结构网格

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