arXiv:2603.03188stat.MLcs.LG2026-03

为密度聚类提供可扩展的不确定性量化方法,直接基于数据密度建模聚类置信度。

Scalable Posterior Uncertainty for Flexible Density-Based Clustering

  • 将聚类视为数据密度的显式函数,不依赖参数化假设
  • 通过得分驱动的重采样生成马林加后验样本,实现高效并行计算
  • 适用于图像和单细胞测序数据,支持聚类结果的可信度分析

我们提出一种新的聚类不确定性量化框架,结合鞅后验分布与基于密度的聚类方法。与传统模型方法不同,该方法将聚类定义为数据生成密度的显式函数,无需假设特定参数形式。通过基于模型得分评估的预测重采样方案,获得鞅后验样本以刻画密度不确定性。这使得可利用如归一化流等先进可微密度估计器,在大规模场景下实现高效的密度重采样,并可在现代GPU上完全并行化。随后对密度样本应用基于密度的聚类,得到聚类结构的鞅后验样本,从而对任意聚类相关量进行合理推断。将推断目标视为密度泛函,进一步支持该方法收敛性质的严格理论分析。我们在图像和单细胞RNA测序数据上验证了该方法,展示了其在GPU上的计算效率及在多领域恢复有意义聚类结构并附带不确定性信息的能力。

原文摘要 · Abstract (English)

We introduce a novel framework for uncertainty quantification in clustering that combines martingale posterior distributions with density-based clustering. Unlike classical model-based approaches, which define clusters at the latent level of a mixture model, we treat clusters as explicit functionals of the data-generating density, without assuming any specific parametric form. To characterize density uncertainty, we obtain martingale posterior samples via a predictive resampling scheme driven by model score evaluations. This allows us to leverage state-of-the-art differentiable density estimators, such as normalizing flows, making density resampling efficient in large-scale settings and fully parallelizable on modern GPU hardware. Martingale posterior samples of the clustering structure are then obtained by applying density-based clustering to the density draws, enabling principled inference on any clustering-related quantity. Casting the inference target as a density functional further enables a rigorous theoretical analysis of the procedure's convergence properties. We apply our methodology to image and single-cell RNA sequencing data, demonstrating the computational efficiency afforded by its GPU compatibility as well as its ability to recover meaningful clustering structures, with associated uncertainty, across diverse domains.

聚类不确定性密度估计可扩展

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