arXiv:2604.11311cs.LGstat.ML2026-04被引 1

首次将离散图扩散建模为自由能梯度流,实现快速高效学习。

Learning Discrete Diffusion of Graphs via Free-Energy Gradient Flows

论文配图:Learning Discrete Diffusion of Graphs via Free-Energy Gradient Flows
图 1 · 摘自论文原文
  • 基于新度量 $W_K$ 将离散扩散路径视为自由能梯度流
  • 通过一阶最优性条件直接恢复潜在能量函数
  • 训练极快,仅需预计算 $W_K$ 测地线,适合图数据建模

连续空间上的扩散模型近年来借助 $W_2$ 度量与 Jordan-Kinderlehrer-Otto (JKO) 方案的梯度流框架取得了显著进展。然而,尽管基于连续时间马尔可夫链的离散空间扩散模型日益流行,由于难以直接将 $W_2$ 距离映射到此类设置,其对应的梯度流理论框架仍长期缺失。本文提出首个解决该挑战的计算方法,采用概率单纯形上的度量 $W_K$,使广泛使用的离散热方程等扩散路径可被解释为特定自由能泛函的梯度流。基于此理论洞察,我们引入一种新方法,通过利用 JKO 方案的一阶最优性条件直接学习离散空间中的扩散动态,从而恢复底层能量函数。该方法优化简单二次损失,训练速度快,无需单个样本轨迹,仅需数值预处理计算 $W_K$-测地线。在合成数据上的大量实验表明,可有效恢复多种图类的潜在功能。

原文摘要 · Abstract (English)

Diffusion-based models on continuous spaces have seen substantial recent progress through the mathematical framework of gradient flows, leveraging the Wasserstein-2 (${W}_2$) metric via the Jordan-Kinderlehrer-Otto (JKO) scheme. Despite the increasing popularity of diffusion models on discrete spaces using continuous-time Markov chains, a parallel theoretical framework based on gradient flows has remained elusive due to intrinsic challenges in translating the ${W}_2$ distance directly into these settings. In this work, we propose the first computational approach addressing these challenges, leveraging an appropriate metric $W_K$ on the simplex of probability distributions, which enables us to interpret widely used discrete diffusion paths, such as the discrete heat equation, as gradient flows of specific free-energy functionals. Through this theoretical insight, we introduce a novel methodology for learning diffusion dynamics over discrete spaces, which recovers the underlying functional directly by leveraging first-order optimality conditions for the JKO scheme. The resulting method optimizes a simple quadratic loss, trains extremely fast, does not require individual sample trajectories, and only needs a numerical preprocessing computing $W_K$-geodesics. We validate our method through extensive numerical experiments on synthetic data, showing that we can recover the underlying functional for a variety of graph classes.

图生成扩散模型梯度流离散优化

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