提出GEM框架,让图生成更准更快,还能按需设计结构。
Graph Energy Matching: Transport-Aligned Energy-Based Modeling for Graph Generation
- 基于传输优化思想,用能量函数引导图从噪声到真实结构的演化
- 在分子图数据集上性能超越或持平主流扩散模型,采样更稳定
- 适合需要约束生成、结构设计和属性调控的研究场景
离散数据(如图)的生成建模在分子发现与材料设计等科学和工业领域具有重要意义。能量模型能自然地表达相对概率,并通过推理阶段直接施加结构或功能约束,实现可组合生成。然而,传统离散能量模型常因支持集外存在虚假局部极小值,导致采样效率低、训练不稳定,生成质量低于离散扩散模型。为此,本文提出图能量匹配(Graph Energy Matching, GEM),其灵感来自Jordan-Kinderlehrer-Otto(JKO)运输映射优化视角。GEM学习一个置换不变的能量势函数,同时引导离散运输从噪声向高似然图区域演化,并对区域内样本进行精炼。我们还引入一种基于能量的切换采样策略,无缝衔接快速梯度驱动运输与局部混合探索。在分子图基准测试中,GEM在多数指标上达到或超过强基线扩散模型表现。除提升生成质量外,其相对似然建模支持定向探索,可实现组合式生成、属性约束采样及图间插值。项目页:https://michalbalcerak.ai/graph-energy-matching/
原文摘要 · Abstract (English)
Generative modeling of discrete data, such as graphs, underpins many scientific and industrial applications, including molecular discovery and materials design. In these domains, probabilistic inference is particularly valuable, as it enables composable generation and principled incorporation of desired constraints, such as structural or functional properties. Energy-based models naturally support this goal by capturing relative likelihoods and enabling composable inference by directly enforcing constraints during inference. However, discrete energy-based models typically struggle with efficient and high-quality sampling, as off-support regions often contain spurious local minima, trapping samplers and causing training instabilities, resulting in a fidelity gap compared to discrete diffusion models. To address this gap, we introduce Graph Energy Matching (GEM), a discrete generative framework inspired by the Jordan-Kinderlehrer-Otto (JKO) transport-map optimization perspective. GEM learns a permutation-invariant potential energy that simultaneously guides discrete transport from noise toward high-likelihood graph regions and refines samples within these regions. We further introduce a sampling protocol leveraging an energy-based switching strategy, seamlessly bridging rapid, gradient-guided transport and a local mixing regime for effective exploration. On molecular graph benchmarks, GEM matches or surpasses strong discrete diffusion baselines on most reported metrics. Beyond improving generation quality, GEM's relative likelihood modeling enables targeted exploration, facilitating compositional generation, property-constrained sampling, and interpolation between graphs. Project page: https://michalbalcerak.ai/graph-energy-matching/.
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