CARVE通过重采样提升聚类结果的稳定性和可解释性,解决生物数据聚类不可复现问题。
Cluster Analysis with Resampling for Validation and Exploration (CARVE)

- 基于重采样思想,评估聚类在全局、簇和样本层面的稳定性与泛化能力
- 在六组模拟数据中优于传统指标,真实基因组数据中揭示更细粒度生物学结构
- 支持Python和R,兼容scikit-learn与Seurat,适合生物医学研究者使用
聚类广泛应用于科学领域,作为数据驱动发现的基础。然而,聚类结果对算法、预处理及聚类数 $k$ 极为敏感,常导致不可复现的科学结论。现有聚类验证指标(如Silhouette、Davies-Bouldin、Calinski-Harabasz)依赖几何假设,在高维、重尾、非线性结构的生物医学数据上失效。重采样方法虽具潜力,但分散于专用工具,缺乏统一易用平台。本文提出CARVE(Cluster Analysis with Resampling for Validation and Exploration),一个开源的Python与R包,可联合评估多种聚类算法与超参数,提供全局、簇、样本级的稳定性与泛化性诊断,并给出合理的选型规则与共识聚类标签。在六组合成基准测试中,CARVE持续恢复接近最优聚类,而传统指标严重退化;在实验基因组学与蛋白质组学数据集中,当经典指标完全失效时,CARVE仍能揭示更精细的生物学结构。CARVE提供兼容scikit-learn的Python接口及适配Seurat工作流的R接口。
原文摘要 · Abstract (English)
Clustering is widely used across the sciences as the foundation for downstream data-driven scientific discoveries. However, clustering results are highly sensitive to the choice of algorithm, preprocessing, and the number of clusters $k$, producing scientific claims that are often not reproducible. The current state of the art for validating clustering solutions consists of clustering validation indices (CVIs) such as Silhouette, Davies-Bouldin, and Calinski-Harabasz, which rely on geometric assumptions that break down on the heavy-tailed, high-dimensional, and nonlinearly structured data encountered in biomedical research. Resampling-based alternatives - grounded in the ideas of clustering stability and generalizability - have been proposed but remain scattered across specialized tools with no unified, accessible software. We fill this gap with CARVE (Cluster Analysis with Resampling for Validation and Exploration), an open-source Python and R package that jointly evaluates multiple clustering algorithms and hyperparameters, returning stability and generalizability diagnostics at the global, cluster, and sample level together with principled selection rules and consensus-based cluster labels. Across six synthetic benchmarks CARVE consistently recovers near-optimal clusterings where classical indices degrade substantially. On experimental genomics and proteomics data sets, CARVE recovers finer biological structure when classical CVIs collapse entirely. CARVE is available with a scikit-learn-compatible Python API and an analogous R interface compatible with Seurat workflows.
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