arXiv:2510.21952cs.LGcs.NA2025-10NeurIPS被引 1

用经典算法提升神经网络对算子分解的效率与稳定性。

Revisiting Orbital Minimization Method for Neural Operator Decomposition

  • 借鉴计算化学中的轨道最小化法,构建神经网络算子分解新框架。
  • 理论证明该方法一致性,实测在多个基准任务中表现更优。
  • 适合从事科学计算、PDE建模与表示学习的研究者参考。

线性算子的谱分解在机器学习与科学计算中具有核心作用。近期研究尝试训练神经网络以逼近此类算子的特征函数,从而实现可扩展的表征学习、动力系统建模及偏微分方程求解。本文重新审视源自计算物理文献的经典优化框架——轨道最小化方法(OMM),该方法最初用于解决计算化学中的特征值问题。我们提供了该目标函数一致性的简洁线性代数证明,并揭示其与多个独立领域中出现的思想之间的关联。主要目标是验证其在现代学习流程中的广泛适用性。我们将该框架改进用于训练神经网络以分解半正定算子,并在一系列基准任务中展示了其实际优势。结果表明,通过现代理论与计算视角重审经典数值方法,不仅能为神经网络在数值模拟中的部署提供严谨方法,还可为机器学习提供高效且可扩展的工具。

原文摘要 · Abstract (English)

Spectral decomposition of linear operators plays a central role in many areas of machine learning and scientific computing. Recent work has explored training neural networks to approximate eigenfunctions of such operators, enabling scalable approaches to representation learning, dynamical systems, and partial differential equations (PDEs). In this paper, we revisit a classical optimization framework from the computational physics literature known as the \emph{orbital minimization method} (OMM), originally proposed in the 1990s for solving eigenvalue problems in computational chemistry. We provide a simple linear-algebraic proof of the consistency of the OMM objective, and reveal connections between this method and several ideas that have appeared independently across different domains. Our primary goal is to justify its broader applicability in modern learning pipelines. We adapt this framework to train neural networks to decompose positive semidefinite operators, and demonstrate its practical advantages across a range of benchmark tasks. Our results highlight how revisiting classical numerical methods through the lens of modern theory and computation can provide not only a principled approach for deploying neural networks in numerical simulation, but also effective and scalable tools for machine learning.

算子分解神经算子谱方法

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