arXiv:2602.22122stat.MLcs.LG2026-02

用弦方法揭示扩散模型的分布几何,找到真实与高似然之间的权衡。

Probing the Geometry of Diffusion Models with the String Method

  • 基于学习到的梯度演化曲线,生成符合分布结构的连续路径。
  • 最小能量路径生成高似然但不真实的图像,主曲线则产生更真实的渐变序列。
  • 适用于图像生成与蛋白质结构预测,可直接从预训练模型分析过渡路径。

理解学习分布的几何结构对改进和解释扩散模型至关重要,但系统性探索其景观的工具仍有限。标准的潜在空间插值无法尊重学习分布的结构,常穿越低密度区域。本文提出一种基于弦方法的框架,通过在预训练模型上施加学习到的得分函数,演化曲线以计算样本间的连续路径。该方法可实现三种动态:纯生成传输(生成连续样本路径)、梯度主导动力学(恢复最小能量路径,MEPs),以及有限温度弦动力学(计算主曲线——在能量与熵间自洽平衡的路径)。实验表明,不同模式选择具有实际影响:图像扩散模型中,MEPs包含高似然但不真实的“漫画式”图像,证实了高似然极值可能不真实;而主曲线虽似然较低,却生成更真实的形态变换序列。在蛋白质结构预测中,该方法可直接从仅训练于静态结构的模型中计算亚稳构象间的过渡路径,得到具有物理合理性的中间结构。这些结果确立了弦方法作为探究扩散模型模态结构的原理性工具,能识别模态、刻画能垒并映射复杂学习分布的连通性。

原文摘要 · Abstract (English)

Understanding the geometry of learned distributions is fundamental to improving and interpreting diffusion models, yet systematic tools for exploring their landscape remain limited. Standard latent-space interpolations fail to respect the structure of the learned distribution, often traversing low-density regions. We introduce a framework based on the string method that computes continuous paths between samples by evolving curves under the learned score function. Operating on pretrained models without retraining, our approach interpolates between three regimes: pure generative transport, which yields continuous sample paths; gradient-dominated dynamics, which recover minimum energy paths (MEPs); and finite-temperature string dynamics, which compute principal curves -- self-consistent paths that balance energy and entropy. We demonstrate that the choice of regime matters in practice. For image diffusion models, MEPs contain high-likelihood but unrealistic ''cartoon'' images, confirming prior observations that likelihood maxima appear unrealistic; principal curves instead yield realistic morphing sequences despite lower likelihood. For protein structure prediction, our method computes transition pathways between metastable conformers directly from models trained on static structures, yielding paths with physically plausible intermediates. Together, these results establish the string method as a principled tool for probing the modal structure of diffusion models -- identifying modes, characterizing barriers, and mapping connectivity in complex learned distributions.

扩散模型几何分析主曲线路径生成

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