提出新方法解决扩散模型组合采样时路径崩溃问题
On the Collapse of Generative Paths: A Criterion and Correction for Diffusion Steering
- 提出路径存在性判据,判断组合路径是否数学上合法
- 设计自适应指数修正算法,使中间分布稳定且可归一化
- 适用于药物设计与图像属性生成,提升采样成功率
推理阶段的引导技术可无需重训练即适配预训练扩散和流模型至新任务,常采用密度比构造并以固定指数重加权时间索引边缘分布。我们识别出一种称为边际路径坍塌的失效模式:尽管端点有效,组合后的中间密度却可能不可归一化。该问题源于使用噪声调度不匹配(或负指数/部分支撑)的异质专家进行组合。为此,我们提出了(i)一个精确的路径存在性判据,明确界定组合中间分布数学上定义良好的条件;(ii)自适应指数修正(ACE),将Feynman-Kac引导推广至支持时变指数。分析表明,ACE通过控制中间分布的分位数半径,提供了实验中观察到路径稳定的理论机制。在灵活构象支架装饰这一由从头生成、构象生成和蛋白质条件专家构成的药物设计任务中,ACE有效防止路径坍塌,并显著优于固定指数基线。此外,ACE在组合图像生成中提升了属性成功率达显著水平,证明其为通用的组合采样框架。
原文摘要 · Abstract (English)
Inference-time steering adapts pretrained diffusion and flow models to new tasks without retraining, often utilizing ratio-of-densities constructions that reweight time-indexed marginals with fixed exponents. We identify Marginal Path Collapse, a failure mode in which the intermediate density defined by such compositions becomes non-normalizable despite valid endpoints. This collapse can arise when composing heterogeneous experts trained with mismatched noise schedules (and/or negative exponents / partial supports). To address this, we provide (i) a sharp sufficient Path Existence Criterion that characterizes when the composed intermediate densities are mathematically well-defined, and (ii) Adaptive Path Correction with Exponents (ACE), which generalizes Feynman-Kac steering to support time-varying exponents. Our analysis reveals that ACE controls the quantile radius of the intermediate distributions, providing a theoretical mechanism for path stabilization observed in experiments. On flexible-pose scaffold decoration, a drug design task composed of de-novo, conformer, and protein-conditioned experts, ACE prevents collapse and significantly outperforms constant-exponent baselines. Furthermore, ACE improves attribute success rates in compositional image generation, establishing it as a general framework for compositional sampling. Project Page: https://ziseoklee.github.io/projects/ACE/
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