用最优传输设计平滑图生成路径,提升采样效率与收敛性。
Bures-Wasserstein Flow Matching for Graph Generation
- 将图建模为马尔可夫随机场,联合演化节点与边
- 基于布雷斯-瓦瑟斯坦距离构建光滑概率路径
- 适用于分子生成等需要结构一致性的场景
图生成在药物发现、电路设计等领域至关重要。现有扩散与流模型通常独立建模节点和边,采用离散空间的线性插值构建概率路径,导致图结构关联被破坏,路径不光滑,影响训练稳定性和采样收敛。本文提出基于马尔可夫随机场(MRF)的联合图表示,利用布雷斯-瓦瑟斯坦(Bures-Wasserstein)最优传输度量设计平滑的概率路径,实现图组件的协同演化。在此基础上,提出BWFlow框架,通过导出的最优路径优化训练与采样算法。在普通图生成与分子生成任务上的实验表明,BWFlow具备竞争力性能、更优训练收敛性及高效采样能力。
原文摘要 · Abstract (English)
Graph generation has emerged as a critical task in fields ranging from drug discovery to circuit design. Contemporary approaches, notably diffusion and flow-based models, have achieved solid graph generative performance through constructing a probability path that interpolates between reference and data distributions. However, these methods typically model the evolution of individual nodes and edges independently and use linear interpolations in the disjoint space of nodes/edges to build the path. This disentangled interpolation breaks the interconnected patterns of graphs, making the constructed probability path irregular and non-smooth, which causes poor training dynamics and faulty sampling convergence. To address the limitation, this paper first presents a theoretically grounded framework for probability path construction in graph generative models. Specifically, we model the joint evolution of the nodes and edges by representing graphs as connected systems parameterized by Markov random fields (MRF). We then leverage the optimal transport displacement between MRF objects to design a smooth probability path that ensures the co-evolution of graph components. Based on this, we introduce BWFlow, a flow-matching framework for graph generation that utilizes the derived optimal probability path to benefit the training and sampling algorithm design. Experimental evaluations in plain graph generation and molecule generation validate the effectiveness of BWFlow with competitive performance, better training convergence, and efficient sampling.
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