arXiv:2501.09685cs.AIcs.LG2025-01综述被引 76

让扩散模型生成时自动优化特定指标,无需重新训练。

Inference-Time Alignment in Diffusion Models with Reward-Guided Generation: Tutorial and Review

  • 通过奖励引导在推理阶段调整生成过程,实现目标优化。
  • 统一框架下揭示多种方法本质均为近似最优去噪策略。
  • 适合需要精准控制生成结果的生物、化学等领域的研究者。

本教程深入介绍了扩散模型在推理阶段进行指导与对齐的方法,以优化下游奖励函数。尽管扩散模型具备强大的生成能力,但在生物等领域实际应用中,常需生成具有特定属性(如蛋白质稳定性、亲和力、接近目标结构)的样本。此时,可通过推理阶段调整,使模型在不进行微调的情况下,显式最大化期望指标。本文从统一视角回顾相关算法,表明当前技术——如基于序列蒙特卡洛(SMC)的引导、基于价值的采样、分类器引导——均旨在逼近软最优去噪过程(即强化学习中的策略),该过程将预训练的去噪模型与作为前瞻函数的价值函数结合,从中间状态预测最终奖励。在此框架下,本文提出若干文献尚未涵盖的新算法。此外,还讨论了(1)与推理阶段技术结合的微调方法;(2)基于蒙特卡洛树搜索等搜索算法的推理阶段方法,目前研究较少;(3)语言模型与扩散模型中推理阶段算法的关联。代码已公开于https://github.com/masa-ue/AlignInversePro。

原文摘要 · Abstract (English)

This tutorial provides an in-depth guide on inference-time guidance and alignment methods for optimizing downstream reward functions in diffusion models. While diffusion models are renowned for their generative modeling capabilities, practical applications in fields such as biology often require sample generation that maximizes specific metrics (e.g., stability, affinity in proteins, closeness to target structures). In these scenarios, diffusion models can be adapted not only to generate realistic samples but also to explicitly maximize desired measures at inference time without fine-tuning. This tutorial explores the foundational aspects of such inference-time algorithms. We review these methods from a unified perspective, demonstrating that current techniques -- such as Sequential Monte Carlo (SMC)-based guidance, value-based sampling, and classifier guidance -- aim to approximate soft optimal denoising processes (a.k.a. policies in RL) that combine pre-trained denoising processes with value functions serving as look-ahead functions that predict from intermediate states to terminal rewards. Within this framework, we present several novel algorithms not yet covered in the literature. Furthermore, we discuss (1) fine-tuning methods combined with inference-time techniques, (2) inference-time algorithms based on search algorithms such as Monte Carlo tree search, which have received limited attention in current research, and (3) connections between inference-time algorithms in language models and diffusion models. The code of this tutorial on protein design is available at https://github.com/masa-ue/AlignInversePro

扩散模型奖励引导推理优化蛋白质设计

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