提出统一框架,让扩散模型在任意奖励下生成符合要求的图。
Graph Guided Diffusion: Unified Guidance for Conditional Graph Generation
- 将图生成引导建模为随机控制问题,统一多种引导策略。
- 在图基元、公平性等任务上实现高对齐度与高质量样本生成。
- 支持可微与不可微奖励,适合零样本条件生成场景。
扩散模型已成为强大的图生成工具,但其在条件图生成中的应用仍面临根本挑战。尤其当需要根据任意奖励信号引导时,梯度方法因图的离散与组合特性而难以适用,非可微奖励更进一步加剧困难。本文提出图引导扩散(GGDiff),将图上的条件扩散视为随机控制问题,统一了梯度引导(适用于可微奖励)、基于控制信号的引导(来自前向奖励评估)以及零阶近似(连接可微与不可微优化)。该通用、即插即用框架实现了预训练扩散模型在可微与不可微奖励下的零样本引导,首次系统拓展了成熟引导技术到图生成领域。其设计兼顾计算效率、奖励对齐与样本质量,支持多种奖励类型下的实用条件生成。实验表明,在图基元约束、公平性及链接预测等任务中,GGDiff显著提升目标奖励对齐度,同时保持多样性和保真度。
原文摘要 · Abstract (English)
Diffusion models have emerged as powerful generative models for graph generation, yet their use for conditional graph generation remains a fundamental challenge. In particular, guiding diffusion models on graphs under arbitrary reward signals is difficult: gradient-based methods, while powerful, are often unsuitable due to the discrete and combinatorial nature of graphs, and non-differentiable rewards further complicate gradient-based guidance. We propose Graph Guided Diffusion (GGDiff), a novel guidance framework that interprets conditional diffusion on graphs as a stochastic control problem to address this challenge. GGDiff unifies multiple guidance strategies, including gradient-based guidance (for differentiable rewards), control-based guidance (using control signals from forward reward evaluations), and zero-order approximations (bridging gradient-based and gradient-free optimization). This comprehensive, plug-and-play framework enables zero-shot guidance of pre-trained diffusion models under both differentiable and non-differentiable reward functions, adapting well-established guidance techniques to graph generation--a direction largely unexplored. Our formulation balances computational efficiency, reward alignment, and sample quality, enabling practical conditional generation across diverse reward types. We demonstrate the efficacy of GGDiff in various tasks, including constraints on graph motifs, fairness, and link prediction, achieving superior alignment with target rewards while maintaining diversity and fidelity.
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