[2506.14020] Bures-Wasserstein Flow Matching for Graph Generation

Computer Science > Machine Learning arXiv:2506.14020 (cs) [Submitted on 16 Jun 2025 (v1), last revised 5 Mar 2026 (this version, v4)] Title:Bures-Wasserstein Flow Matching for Graph Generation Authors:Keyue Jiang, Jiahao Cui, Xiaowen Dong, Laura Toni View a PDF of the paper titled Bures-Wasserstein Flow Matching for Graph Generation, by Keyue Jiang and 3 other authors View PDF Abstract: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 smo...