K-Models通过有序约束提升功能数据聚类可解释性,适用于抗原抗体反应分析。
K-Models: a Flexible and Interpretable Method for Ordinal Clustering with Application to Antigen-Antibody Interaction Profiles

- 引入有序约束,结合生成过程建模实现可解释聚类
- 在真实生物传感数据上识别出符合预期的信号模式
- 适合需理解聚类内在顺序结构的研究者使用
现有功能数据聚类方法常以划分准确率为优先,忽视可解释性,难以揭示具有特定结构及簇间序关系的数据本质。本文提出K-Models框架,融合有序约束并估计生成观测函数型谱的随机过程关键要素,同时提升可解释性与结构识别能力。通过模拟和真实应用验证,尤其在反映生物分子相互作用的区域兴趣(ROI)曲线数据上测试——该数据记录免疫传感器中固定抗原位点随时间变化的反射光强度,捕捉抗原-抗体结合动态。目标是仅从动态表现中识别内在信号模式,使该数据集成为评估方法可解释性的理想基准。通过将结构假设嵌入聚类过程,K-Models在保持与先进方法相当性能的同时显著增强可解释性,为具有潜在有序结构的功能数据分析提供有效工具。
原文摘要 · Abstract (English)
Existing clustering methods for functional data often prioritize partitioning accuracy over interpretability, making it challenging to extract meaningful insights when the data-generating process follows a specific underlying structure and an ordinal relationship among clusters is suspected. This work introduces K-Models, a novel framework that integrates ordinal constraints and estimates key underlying elements of the random process generating the observed functional profiles, improving both interpretability and structure identification. The proposed method is evaluated through simulations and real-world applications. In particular, it is tested on Region of Interest (ROI) curves, which represent reaction profiles from a reflectometric sensor monitoring biomolecular interactions, such as antigen-antibody binding. These curves represent changes in reflected light intensity over time at multiple measurement spots with immobilized antigens during analyte exposure, capturing the binding dynamics of the system. The goal is to identify intrinsic signal patterns solely from the observed dynamics, making this dataset an ideal benchmark for assessing the added interpretability of the proposed approach. By incorporating structural assumptions into the clustering process, K-Models enhances interpretability while maintaining performance comparable to state-of-the-art techniques, providing a valuable tool for analyzing functional data with an underlying ordinal structure.
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