arXiv:2508.18173cs.LG2025-08被引 1

提出新评估框架,让神经网络发现图系统演化方程更可信。

Discovering Generalizable Governing Equations for Graph Dynamical Systems with Interpretable Neural Networks

  • 用可解释神经网络和符号回归寻找图系统的通用演化方程。
  • 新模型在未知图结构上误差比基线低两个数量级。
  • 适合对科学建模与可解释性感兴趣的科研人员。

发现符号形式的支配方程是科学研究的核心目标;然而,对于受网络拓扑影响的图动力系统而言,这一目标仍具挑战性。尽管人工智能提供了强大的建模工具,但该领域缺乏严格的对比基准来评估所发现规律的真正科学价值。为此,本文提出一种新的评估流程,严格检验当前最先进的符号回归模型在图方程发现中的表现。超越简单的拟合指标,该框架基于长期轨迹稳定性以及对未见图拓扑的分布外泛化能力进行评估。我们对多种经典方法(包括稀疏回归和基于MLP的架构)进行了基准测试,并引入图柯尔莫哥洛夫-阿诺德网络-常微分方程(GKAN-ODE)模型——一种专为该领域设计的KAN新变体,采用无超参数的乘法节点及新型分段样条符号回归算法。在一系列合成与真实世界图动力系统中,实验表明,神经网络方法特别是GKAN-ODE模型,能够精确恢复真值方程,在分布外测试图上的轨迹误差较基线降低高达两个数量级。

原文摘要 · Abstract (English)

The discovery of symbolic governing equations is a central goal in science; yet, it remains challenging particularly for graph dynamical systems, where the network topology further shapes the system behavior. While artificial intelligence offers powerful tools for modeling these dynamics, the field lacks a rigorous comparative benchmark to assess the true scientific utility of the discovered laws. To address this challenge, this work proposes a novel evaluation pipeline designed to rigorously assess state-of-the-art symbolic regression models for graph equation discovery. Moving beyond simple fitting metrics, this framework evaluates discovered laws based on their long-term trajectory stability and, critically, their out-of-distribution generalization to unseen graph topologies. We benchmark established methods, including sparse regression and MLP-based architectures, and introduce the Graph Kolmogorov-Arnold Network-ODE (GKAN-ODE) model, a novel adaptation of KANs explicitly tailored for this domain, augmented by hyperparameter-free multiplicative nodes and a new Spline-Wise symbolic regression algorithm. Across a suite of synthetic and real-world graph dynamical systems, we numerically demonstrate through extensive experiments that neural-based approaches, particularly the GKAN-ODE model, recover exact ground-truth equations and achieve trajectory errors up to two orders of magnitude lower than the baseline methods on out-of-distribution test graphs.

符号回归图神经网络可解释性动力系统

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