arXiv:2503.02819cs.LG2025-03ICML被引 82

提出一种基于费曼-卡茨公式的扩散模型采样新方法,可灵活控制生成过程。

Feynman-Kac Correctors in Diffusion: Annealing, Guidance, and Product of Experts

  • 利用费曼-卡茨公式设计加权模拟方案,实现多分布序列的精确采样
  • 在分子生成和文生图任务中显著提升多目标生成质量,减少校正步骤
  • 适合需要灵活控制生成行为的研究者,尤其擅长集成多个预训练模型

尽管基于得分的生成模型在多个领域广泛应用,但缺乏在推理阶段进行规范控制的工具,例如组合多个预训练模型。现有无分类器引导方法通过简单启发式混合条件与无条件得分来近似采样条件分布,但无法逼近中间分布,需额外引入“校正”步骤。本文提出一种高效且原理严谨的方法,用于从由预训练得分模型导出的退火、几何平均或乘积分布序列中采样。基于费曼-卡茨公式,我们推导出一种加权模拟方案,称为费曼-卡茨校正器(Feynman-Kac Correctors, FKC),通过精确处理相应偏微分方程中的各项实现。为模拟这些偏微分方程,我们设计了基于推理时缩放的顺序蒙特卡洛(SMC)重采样算法,以提升采样质量。实验表明,该方法可通过推理时温度退火实现参数化采样,在多目标分子生成中表现优异,并改进文本到图像生成的无分类器引导效果。代码已开源:https://github.com/martaskrt/fkc-diffusion。

原文摘要 · Abstract (English)

While score-based generative models are the model of choice across diverse domains, there are limited tools available for controlling inference-time behavior in a principled manner, e.g. for composing multiple pretrained models. Existing classifier-free guidance methods use a simple heuristic to mix conditional and unconditional scores to approximately sample from conditional distributions. However, such methods do not approximate the intermediate distributions, necessitating additional `corrector' steps. In this work, we provide an efficient and principled method for sampling from a sequence of annealed, geometric-averaged, or product distributions derived from pretrained score-based models. We derive a weighted simulation scheme which we call Feynman-Kac Correctors (FKCs) based on the celebrated Feynman-Kac formula by carefully accounting for terms in the appropriate partial differential equations (PDEs). To simulate these PDEs, we propose Sequential Monte Carlo (SMC) resampling algorithms that leverage inference-time scaling to improve sampling quality. We empirically demonstrate the utility of our methods by proposing amortized sampling via inference-time temperature annealing, improving multi-objective molecule generation using pretrained models, and improving classifier-free guidance for text-to-image generation. Our code is available at https://github.com/martaskrt/fkc-diffusion.

扩散模型生成建模采样优化

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