arXiv:2605.04013stat.MLcs.LG2026-05

融合温度梯度与扩散过程,高效采样复杂分布。

Conditional Diffusion Sampling

论文配图:Conditional Diffusion Sampling
图 1 · 摘自论文原文
  • 用精确的随机微分方程构建条件插值过程,无需神经网络近似。
  • 短扩散时间下初始化代价可忽略,整体评估成本更低。
  • 适合需要高质量采样且密度评估受限的科学计算场景。

在仅能有限次数评估概率密度的情况下,从非归一化多模态分布中采样仍是机器学习与自然科学中的核心挑战。现有方法通常构建参考分布与目标分布之间的桥梁。并行温度梯度(Parallel Tempering, PT)是当前标准,而近期基于扩散的方法虽提供连续路径,但需训练神经网络。本文提出条件扩散采样(Conditional Diffusion Sampling, CDS),融合二者优势。我们推导出一类条件插值过程,其传输动态由一个精确的闭式随机微分方程(SDE)决定,无需神经近似。尽管该过程需从非平凡初始分布采样,但我们理论和实证表明:当扩散时间足够短时,此初始化代价可忽略。CDS采用两阶段流程:(1) 利用PT高效采样初始分布;(2) 通过传输SDE将样本转移。该设计结合了PT的全局探索能力与扩散的局部高效传输。实验表明,相较于最先进采样器,CDS在样本质量与密度评估成本间具有更优权衡。

原文摘要 · Abstract (English)

Sampling from unnormalized multimodal distributions with limited density evaluations remains a fundamental challenge in machine learning and natural sciences. Successful approaches construct a bridge between a tractable reference and the target distribution. Parallel Tempering (PT) serves as the gold standard, while recent diffusion-based approaches offer a continuous alternative at the cost of neural training. In this work, we introduce Conditional Diffusion Sampling (CDS), a framework that combines these two paradigms. To this end, we derive Conditional Interpolants, a class of stochastic processes whose transport dynamics are governed by an exact, closed-form stochastic differential equation (SDE), requiring no neural approximation. Although these dynamics require sampling from a non-trivial initialization distribution, we show both theoretically and empirically that the cost of this initialization diminishes for sufficiently short diffusion times. CDS leverages this by a two-stage procedure: (1) PT is used to efficiently sample the initial distribution, and then (2) samples are transported via the transport SDE. This combination couples the robust global exploration of PT with efficient local transport. Experiments suggest that CDS has the potential to achieve a superior trade-off between sample quality and density evaluation cost compared to state-of-the-art samplers.

扩散模型采样算法蒙特卡洛

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