arXiv:2409.04538cs.LGstat.ML2024-09被引 30

用高斯过程与神经网络结合,实现无需训练的精准物理方程求解。

Operator Learning with Gaussian Processes

  • 通过高斯过程建模算子对应的双线性形式,提升可解释性。
  • 利用神经网络做均值函数,性能优于基础神经算子。
  • 支持零样本预测,适合缺乏数据的物理系统建模。

算子学习旨在近似无穷维函数空间间的映射,如从输入函数 $u: Ω_u\rightarrow\mathbb{R}$ 到输出函数 $v: Ω_v\rightarrow\mathbb{R}$。该方法特别适用于求解参数化的非线性偏微分方程(PDE)。尽管多数方法依赖深度神经网络(NN),但近期研究表明高斯过程(GP)同样具有竞争力,并提供可解释性和理论保证。本文提出一种混合式 GP/NN 框架,不直接逼近函数值算子 $\mathcal{G}^\dagger$,而是通过其对应的实值双线性形式 $\widetilde{\mathcal{G}}^\dagger: \mathcal{U}\times\mathcal{V}^*\rightarrow\mathbb{R}$ 来建模,定义为 $\widetilde{\mathcal{G}}^\dagger(u,φ) := [φ,\mathcal{G}^\dagger(u)]$,从而通过 $\mathcal{G}^\dagger(u)(y)=\widetilde{\mathcal{G}}^\dagger(u,δ_y)$ 恢复原算子。高斯过程均值函数可为零或由神经算子参数化,并基于最大似然估计(MLE)设计稳健训练机制,可选融合物理先验。数值实验表明:(1)以神经算子作为均值函数可显著提升基线性能;(2)实现无需训练的零样本数据驱动预测。框架还支持多输出算子 $\mathcal{G}^\dagger:\mathcal{U} \rightarrow\prod_{s=1}^S\mathcal{V}^s$,并通过乘积核结构和克罗内克积矩阵表示实现计算加速。

原文摘要 · Abstract (English)

Operator learning focuses on approximating mappings $\mathcal{G}^\dagger:\mathcal{U} \rightarrow\mathcal{V}$ between infinite-dimensional spaces of functions, such as $u: Ω_u\rightarrow\mathbb{R}$ and $v: Ω_v\rightarrow\mathbb{R}$. This makes it particularly suitable for solving parametric nonlinear partial differential equations (PDEs). While most machine learning methods for operator learning rely on variants of deep neural networks (NNs), recent studies have shown that Gaussian Processes (GPs) are also competitive while offering interpretability and theoretical guarantees. In this paper, we introduce a hybrid GP/NN-based framework for operator learning that leverages the strengths of both methods. Instead of approximating the function-valued operator $\mathcal{G}^\dagger$, we use a GP to approximate its associated real-valued bilinear form $\widetilde{\mathcal{G}}^\dagger: \mathcal{U}\times\mathcal{V}^*\rightarrow\mathbb{R}.$ This bilinear form is defined by $\widetilde{\mathcal{G}}^\dagger(u,φ) := [φ,\mathcal{G}^\dagger(u)],$ which allows us to recover the operator $\mathcal{G}^\dagger$ through $\mathcal{G}^\dagger(u)(y)=\widetilde{\mathcal{G}}^\dagger(u,δ_y).$ The GP mean function can be zero or parameterized by a neural operator and for each setting we develop a robust training mechanism based on maximum likelihood estimation (MLE) that can optionally leverage the physics involved. Numerical benchmarks show that (1) it improves the performance of a base neural operator by using it as the mean function of a GP, and (2) it enables zero-shot data-driven models for accurate predictions without prior training. Our framework also handles multi-output operators where $\mathcal{G}^\dagger:\mathcal{U} \rightarrow\prod_{s=1}^S\mathcal{V}^s$, and benefits from computational speed-ups via product kernel structures and Kronecker product matrix representations.

算子学习高斯过程零样本神经算子

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