arXiv:2604.05929cs.LGcs.AI2026-04

用深度有限的ReLU网络精确生成与原图编辑距离可控的图,无需训练数据。

ReLU Networks for Exact Generation of Similar Graphs

  • 基于ReLU网络设计,可确定性生成编辑距离不超过d的图
  • 理论证明存在深度恒定、大小O(n²d)的网络,支持最多1400顶点
  • 适用于分子设计等需精准控制图结构的场景

在化学信息学、网络异常合成和结构化数据增强等应用中,生成与源图编辑距离受限的图具有重要意义。尽管此类受限生成模型需求日益增长,但能保证生成图在指定编辑距离内的神经架构仍缺乏理论支撑。现有模型多依赖高质量训练数据,难以确保生成结果满足约束。本文首次从理论上刻画了具备此能力的ReLU网络:证明存在深度恒定、大小为O(n²d)的ReLU网络,可确定性生成与输入图n个顶点、编辑距离不超过d的图,完全无需训练数据且保证有效性。实验表明,该网络在最多1400顶点、编辑距离上限达140的实例上成功生成有效图,而基线模型无法实现。本工作为构建紧凑且有保障的生成模型提供了理论基础。

原文摘要 · Abstract (English)

Generation of graphs constrained by a specified graph edit distance from a source graph is important in applications such as cheminformatics, network anomaly synthesis, and structured data augmentation. Despite the growing demand for such constrained generative models in areas including molecule design and network perturbation analysis, the neural architectures required to provably generate graphs within a bounded graph edit distance remain largely unexplored. In addition, existing graph generative models are predominantly data-driven and depend heavily on the availability and quality of training data, which may result in generated graphs that do not satisfy the desired edit distance constraints. In this paper, we address these challenges by theoretically characterizing ReLU neural networks capable of generating graphs within a prescribed graph edit distance from a given graph. In particular, we show the existence of constant depth and O(n^2 d) size ReLU networks that deterministically generate graphs within edit distance d from a given input graph with n vertices, eliminating reliance on training data while guaranteeing validity of the generated graphs. Experimental evaluations demonstrate that the proposed network successfully generates valid graphs for instances with up to 1400 vertices and edit distance bounds up to 140, whereas baseline generative models fail to generate graphs with the desired edit distance. These results provide a theoretical foundation for constructing compact generative models with guaranteed validity.

图生成神经网络编辑距离理论保证

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