arXiv:2508.14351cs.LGstat.ML2025-08ICML被引 1

首次为图生成模型提供非渐近收敛分析,揭示结构与特征协同生成的理论规律。

A Non-Asymptotic Convergent Analysis for Scored-Based Graph Generative Model via a System of Stochastic Differential Equations

  • 构建耦合随机微分方程系统,统一建模图结构与节点特征的生成过程。
  • 在三种生成范式下给出收敛误差上界,发现图拓扑特性显著影响收敛性能。
  • 指导采样步数、扩散长度等超参数选择,支持归一化等改进策略。

基于得分的图生成模型(SGGMs)在药物发现和蛋白质合成等关键应用中表现优异,但其理论行为,尤其是收敛性,仍缺乏深入研究。与通常由单一随机微分方程(SDE)驱动的得分生成模型不同,SGGMs涉及一组耦合的SDE,分别描述图结构与节点特征的演化,二者相互依赖。这一差异导致现有针对普通得分生成模型的收敛分析无法直接适用。本文首次对SGGMs进行非渐近收敛分析,聚焦三类核心图生成范式:(1) 固定图结构下的特征生成,(2) 固定节点特征下的图结构生成,(3) 图结构与节点特征联合生成。分析揭示了图生成特有因素(如图拓扑性质)对收敛误差边界的影响。此外,提供了超参数(如采样步数、扩散长度)选择的理论依据,并建议采用归一化等技术提升收敛性。通过使用合成图模型的受控实证研究验证了理论预测,结果与分析一致。本工作深化了对SGGMs的理论理解,拓展其在关键领域的适用性,并为模型设计提供实践指导。

原文摘要 · Abstract (English)

Score-based graph generative models (SGGMs) have proven effective in critical applications such as drug discovery and protein synthesis. However, their theoretical behavior, particularly regarding convergence, remains underexplored. Unlike common score-based generative models (SGMs), which are governed by a single stochastic differential equation (SDE), SGGMs involve a system of coupled SDEs. In SGGMs, the graph structure and node features are governed by separate but interdependent SDEs. This distinction makes existing convergence analyses from SGMs inapplicable for SGGMs. In this work, we present the first non-asymptotic convergence analysis for SGGMs, focusing on the convergence bound (the risk of generative error) across three key graph generation paradigms: (1) feature generation with a fixed graph structure, (2) graph structure generation with fixed node features, and (3) joint generation of both graph structure and node features. Our analysis reveals several unique factors specific to SGGMs (e.g., the topological properties of the graph structure) which affect the convergence bound. Additionally, we offer theoretical insights into the selection of hyperparameters (e.g., sampling steps and diffusion length) and advocate for techniques like normalization to improve convergence. To validate our theoretical findings, we conduct a controlled empirical study using synthetic graph models, and the results align with our theoretical predictions. This work deepens the theoretical understanding of SGGMs, demonstrates their applicability in critical domains, and provides practical guidance for designing effective models.

图生成得分模型收敛分析

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