提出几何自适应图生成框架,让复杂图数据在曲面空间中更精准地学习与生成。
Toward a Unified Geometry Understanding: Riemannian Diffusion Framework for Graph Generation and Prediction
- 用黎曼流形核替代传统映射,实现多层级特征解耦建模。
- 在多个图预测任务上超越现有方法,生成结果保持几何一致性。
- 适合研究图神经网络、生成模型及几何深度学习的学者参考。
图扩散模型在学习结构化图数据方面取得显著进展,展现出强大的预测能力。现有方法通常将节点、边和图级特征嵌入统一的潜在空间,并将分类与回归等任务建模为条件生成。然而,由于图数据具有非欧几里得特性,不同曲率的特征在相同潜在空间中纠缠,未能释放其几何潜力。为此,本文旨在构建理想的黎曼扩散模型,以捕捉复杂图数据的独立流形特征并学习其分布。该目标面临两大挑战:编码过程中的指数映射引发数值不稳定,以及扩散生成时的流形偏差。为此,提出GeoMancer:一种新型黎曼图扩散框架,用于生成与预测任务。为缓解数值不稳定性,采用保距不变的黎曼旋转核替代指数映射,并将多层级特征解耦至各自的任务相关流形以学习最优表示。为解决流形偏差,引入流形约束扩散方法与自引导策略,确保生成数据始终与流形特征一致。大量实验验证了该方法的有效性,在多种任务上表现优异。
原文摘要 · Abstract (English)
Graph diffusion models have made significant progress in learning structured graph data and have demonstrated strong potential for predictive tasks. Existing approaches typically embed node, edge, and graph-level features into a unified latent space, modeling prediction tasks including classification and regression as a form of conditional generation. However, due to the non-Euclidean nature of graph data, features of different curvatures are entangled in the same latent space without releasing their geometric potential. To address this issue, we aim to construt an ideal Riemannian diffusion model to capture distinct manifold signatures of complex graph data and learn their distribution. This goal faces two challenges: numerical instability caused by exponential mapping during the encoding proces and manifold deviation during diffusion generation. To address these challenges, we propose GeoMancer: a novel Riemannian graph diffusion framework for both generation and prediction tasks. To mitigate numerical instability, we replace exponential mapping with an isometric-invariant Riemannian gyrokernel approach and decouple multi-level features onto their respective task-specific manifolds to learn optimal representations. To address manifold deviation, we introduce a manifold-constrained diffusion method and a self-guided strategy for unconditional generation, ensuring that the generated data remains aligned with the manifold signature. Extensive experiments validate the effectiveness of our approach, demonstrating superior performance across a variety of tasks.
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