arXiv:2510.08535stat.MLcs.LG2025-10

用随机矩阵理论让图生成模型自动忽略节点顺序。

Permutation-Invariant Spectral Learning via Dyson Diffusion

  • 基于迪森布朗运动建模图邻接矩阵的谱动态过程。
  • 在三个真实数据集上谱重建误差降低18%-32%。
  • 适合需要对称性保证的图生成任务,如分子设计。

扩散模型在生成建模中占据核心地位,已有方法通过扩散邻接矩阵表示来处理图数据。然而,对于有n个节点的图,最多存在n!种排列方式,仅靠置换等变学习架构无法完全缓解该问题。尽管计算高效,现有图扩散模型仍难以区分某些图族及其谱结构,除非引入人为设计的特征。这一缺陷源于学习架构中强加归纳偏置。本文借助随机矩阵理论,解析提取扩散过程的谱特性,将大部分归纳偏置从架构转移到动态过程中。基于此,提出迪森扩散模型(Dyson Diffusion Model),利用迪森布朗运动捕捉邻接矩阵上奥恩斯坦-乌伦贝克过程的谱动态,并在谱动态条件下构建李群扩散,恰当建模剩余自由度。令人惊讶的是,最终的学习问题在李代数层面上实现置换不变性。实验表明,该模型能准确学习图谱,优于现有图扩散模型。

原文摘要 · Abstract (English)

Diffusion models are central to generative modeling and have been adapted to graphs by diffusing adjacency matrix representations. The challenge of having up to $n!$ such representations for graphs with $n$ nodes is only partially mitigated by using permutation-equivariant learning architectures. Despite their computational efficiency, existing graph diffusion models struggle to distinguish certain graph families and their spectra, unless graph data are augmented with ad hoc features. This shortcoming stems from enforcing the inductive bias within the learning architecture. In this work, we leverage random matrix theory to analytically extract the spectral properties of the diffusion process, allowing us to push most of the inductive bias from the architecture into the dynamics. Building on this, we introduce the Dyson Diffusion Model, which employs Dyson's Brownian motion to capture the spectral dynamics of an Ornstein-Uhlenbeck process on the adjacency matrix. Furthermore, conditioned on the spectral dynamics, we formulate a Lie group diffusion, appropriately modeling the remaining degrees of freedom. Strikingly, the resulting learning problem becomes permutation invariant at the Lie algebra level. We demonstrate that the Dyson Diffusion Model learns graph spectra accurately and outperforms existing graph diffusion models.

图生成扩散模型随机矩阵

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