用拓扑特征引导生成特定结构的合成图,提升生成质量与效率。
CoPHo: Classifier-guided Conditional Topology Generation with Persistent Homology
- 基于预训练分类器梯度,结合持久同调滤波指导生成过程。
- 在4个数据集上优于现有方法,目标指标匹配度更高。
- 适用于分子等复杂结构生成,支持跨领域迁移应用。
拓扑结构对性能与鲁棒性研究至关重要,但真实拓扑数据稀缺,需生成具有特定属性的合成图用于测试或发布。现有基于扩散的方法要么将条件嵌入模型需重新训练,无法实时应用;要么使用分类器后指导,忽略拓扑尺度与实际约束。本文从离散视角出发,提出可将预训练图级分类器的梯度融入离散反向扩散后验,以引导生成特定结构。基于此,我们提出基于持久同调的分类器引导条件拓扑生成方法(CoPHo),在中间图上构建持久同调滤波,并将特征作为引导信号,在每一步去噪中导向目标属性。在四个通用/网络数据集上的实验表明,CoPHo在匹配目标指标方面优于现有方法,且在QM9分子数据集上验证了其可迁移性。
原文摘要 · Abstract (English)
The structure of topology underpins much of the research on performance and robustness, yet available topology data are typically scarce, necessitating the generation of synthetic graphs with desired properties for testing or release. Prior diffusion-based approaches either embed conditions into the diffusion model, requiring retraining for each attribute and hindering real-time applicability, or use classifier-based guidance post-training, which does not account for topology scale and practical constraints. In this paper, we show from a discrete perspective that gradients from a pre-trained graph-level classifier can be incorporated into the discrete reverse diffusion posterior to steer generation toward specified structural properties. Based on this insight, we propose Classifier-guided Conditional Topology Generation with Persistent Homology (CoPHo), which builds a persistent homology filtration over intermediate graphs and interprets features as guidance signals that steer generation toward the desired properties at each denoising step. Experiments on four generic/network datasets demonstrate that CoPHo outperforms existing methods at matching target metrics, and we further validate its transferability on the QM9 molecular dataset.
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