arXiv:2410.04263cs.LG2024-10ICML被引 76

提出可分离训练与采样的图生成新框架,提升效率与灵活性。

DeFoG: Discrete Flow Matching for Graph Generation

  • 采用离散流匹配机制,解耦训练与采样流程。
  • 仅需5-10%采样步数即达主流扩散模型性能。
  • 适用于分子、病理图像等多场景图生成任务。

图生成模型在科学领域中对关系数据的复杂分布建模至关重要。现有图扩散模型虽表现优异,但因训练与采样阶段紧密耦合,存在采样效率低、灵活性差的问题。本文提出DeFoG,一种新型图生成框架,通过解耦训练与采样,拓展了模型优化的设计空间。DeFoG采用离散流匹配形式,尊重图的固有对称性。理论上,我们明确建立了训练损失与采样算法之间的关联,证明DeFoG能准确复现真实图分布。基于此,我们深入探索其设计空间,并提出新颖的采样方法,显著提升性能并减少精炼步骤。大量实验表明,DeFoG在合成数据、分子和数字病理数据集上均达到领先水平,覆盖无条件与条件生成设置,且采样步数仅为多数扩散模型的5-10%。

原文摘要 · Abstract (English)

Graph generative models are essential across diverse scientific domains by capturing complex distributions over relational data. Among them, graph diffusion models achieve superior performance but face inefficient sampling and limited flexibility due to the tight coupling between training and sampling stages. We introduce DeFoG, a novel graph generative framework that disentangles sampling from training, enabling a broader design space for more effective and efficient model optimization. DeFoG employs a discrete flow-matching formulation that respects the inherent symmetries of graphs. We theoretically ground this disentangled formulation by explicitly relating the training loss to the sampling algorithm and showing that DeFoG faithfully replicates the ground truth graph distribution. Building on these foundations, we thoroughly investigate DeFoG's design space and propose novel sampling methods that significantly enhance performance and reduce the required number of refinement steps. Extensive experiments demonstrate state-of-the-art performance across synthetic, molecular, and digital pathology datasets, covering both unconditional and conditional generation settings. It also outperforms most diffusion-based models with just 5-10% of their sampling steps.

图生成扩散模型流匹配高效采样

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