arXiv:2501.16371cs.LGcs.AI2025-01被引 75

改进优化器,让物理神经网络求解偏微分方程更准更快

Optimizing the Optimizer for Physics-Informed Neural Networks and Kolmogorov-Arnold Networks

  • 用自适应缩放的拟牛顿法替代传统优化器
  • 在多个复杂方程上实现数量级精度提升
  • 适合需要高精度求解偏微分方程的研究者

物理信息神经网络(PINNs)通过将偏微分方程(PDE)作为软约束融入训练过程,革新了偏微分方程的计算方法,成为科学机器学习(SciML)的重要组成部分。近期,物理信息型柯尔莫哥洛夫-阿诺德网络(PIKANs)也展现出与PINNs相当的精度。当前,两者主要采用Adam等一阶方法或BFGS、L-BFGS等拟牛顿方法进行优化。然而,这些方法在高度非线性、非凸的损失曲面上常面临收敛慢、陷入局部极小或退化鞍点等问题。本文研究了自缩放BFGS(SSBFGS)、自缩放布罗伊登(SSBroyden)等先进拟牛顿算法,以及不同线搜索策略下的BFGS和L-BFGS。这些方法基于历史梯度信息动态调整更新步长,显著提升训练效率与精度。我们在经典挑战性PDE问题(如Burgers、Allen-Cahn、Kuramoto-Sivashinsky、Ginzburg-Landau、Stokes方程)上系统比较了各类优化器在PINNs和PIKANs上的表现。此外,还评估了SSBFGS与SSBroyden在深度算子网络(DeepONet)架构中的性能,证明其在数据驱动算子学习中同样有效。结果表明,无需自适应权重等额外增强手段,即可实现数量级精度提升,达到当前最优水平。

原文摘要 · Abstract (English)

Physics-Informed Neural Networks (PINNs) have revolutionized the computation of PDE solutions by integrating partial differential equations (PDEs) into the neural network's training process as soft constraints, becoming an important component of the scientific machine learning (SciML) ecosystem. More recently, physics-informed Kolmogorv-Arnold networks (PIKANs) have also shown to be effective and comparable in accuracy with PINNs. In their current implementation, both PINNs and PIKANs are mainly optimized using first-order methods like Adam, as well as quasi-Newton methods such as BFGS and its low-memory variant, L-BFGS. However, these optimizers often struggle with highly non-linear and non-convex loss landscapes, leading to challenges such as slow convergence, local minima entrapment, and (non)degenerate saddle points. In this study, we investigate the performance of Self-Scaled BFGS (SSBFGS), Self-Scaled Broyden (SSBroyden) methods and other advanced quasi-Newton schemes, including BFGS and L-BFGS with different line search strategies. These methods dynamically rescale updates based on historical gradient information, thus enhancing training efficiency and accuracy. We systematically compare these optimizers using both PINNs and PIKANs on key challenging PDEs, including the Burgers, Allen-Cahn, Kuramoto-Sivashinsky, Ginzburg-Landau, and Stokes equations. Additionally, we evaluate the performance of SSBFGS and SSBroyden for Deep Operator Network (DeepONet) architectures, demonstrating their effectiveness for data-driven operator learning. Our findings provide state-of-the-art results with orders-of-magnitude accuracy improvements without the use of adaptive weights or any other enhancements typically employed in PINNs.

神经网络偏微分方程优化器科学计算

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