提出新型图生成方法,实现节点边耦合的高效建模。
Variational Bayesian Flow Network for Graph Generation
- 通过变分提升构建联合高斯变分信念,融合节点与边信息。
- 在分子和合成数据集上,生成图的保真度与多样性均优于基线。
- 无需标签泄漏,支持离散生成,适合复杂结构图生成任务。
图生成旨在采样离散的节点和边属性,同时满足耦合的结构约束。现有的图扩散模型通常采用高度因子化的前向加噪过程,许多流匹配方法则从因子化的参考噪声开始并进行坐标式插值,导致节点-边耦合关系未被生成几何编码,必须由核心网络隐式恢复,这在离散解码后可能变得脆弱。贝叶斯流网络(BFN)能演化分布参数并天然支持离散生成,但传统BFN通常依赖因子化信念和独立通道,限制了几何证据的融合。本文提出变分贝叶斯流网络(VBFN),通过变分提升到由结构精度控制的可处理联合高斯变分信念族。每次贝叶斯更新等价于求解一个对称正定线性系统,可在单一融合步骤中实现节点与边的耦合更新。我们从表示诱导的依赖图构建样本无关的稀疏精度矩阵,从而避免标签泄露的同时保证节点-边一致性。在合成图和分子图数据集上,VBFN在保真度和多样性方面均优于基线方法。
原文摘要 · Abstract (English)
Graph generation aims to sample discrete node and edge attributes while satisfying coupled structural constraints. Diffusion models for graphs often adopt largely factorized forward-noising, and many flow-matching methods start from factorized reference noise and coordinate-wise interpolation, so node-edge coupling is not encoded by the generative geometry and must be recovered implicitly by the core network, which can be brittle after discrete decoding. Bayesian Flow Networks (BFNs) evolve distribution parameters and naturally support discrete generation. But classical BFNs typically rely on factorized beliefs and independent channels, which limit geometric evidence fusion. We propose Variational Bayesian Flow Network (VBFN), which performs a variational lifting to a tractable joint Gaussian variational belief family governed by structured precisions. Each Bayesian update reduces to solving a symmetric positive definite linear system, enabling coupled node and edge updates within a single fusion step. We construct sample-agnostic sparse precisions from a representation-induced dependency graph, thereby avoiding label leakage while enforcing node-edge consistency. On synthetic and molecular graph datasets, VBFN improves fidelity and diversity, and surpasses baseline methods.
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