自动识别单细胞数据拓扑结构,助力分析工具精准选型。
scShapeBench: Discovering geometry from high dimensional scRNAseq data

- 基于扩散几何构建Reeb图,从高维数据中提取拓扑骨架。
- 在合成与真实数据上均优于PAGA和Mapper等基线方法。
- 提供标注数据集与评估指标,适配自动化生物信息分析。
高维点云数据广泛存在于单细胞生物学等领域,其形状或拓扑结构决定了可挖掘的信息类型:聚类结构支持细胞类型识别,轨迹结构支持状态转换分析,原型结构捕捉细胞行为连续性。现有分析流程常预设特定结构,如Seurat依赖UMAP+Louvain假设聚类,Monocle和SPADE假设树状结构,而MIOFlow与条件流匹配模型针对轨迹。选择何种流程通常依赖生物信息学家通过可视化判断。随着代理式AI科学家的发展,自动化形状检测对下游分析流程选择愈发重要。为此,我们提出scShapeBench,一个包含合成与专家标注的真实单细胞数据的形状检测基准数据集。合成数据来自具有真实骨架图且可控方差的采样;真实数据来自多源并由专家分为四类:聚类、单轨迹、多分支、原型。我们还引入scReebTower作为基线方法,利用扩散几何提取Reeb图,并实现可视化与流程选择的联动。提供拓扑感知评估指标,在合成与真实数据上对比PAGA与Mapper。结果表明scReebTower性能更优。总体贡献涵盖基准、评估指标与自动化形状检测基线。
原文摘要 · Abstract (English)
High-dimensional point cloud data arise across many scientific domains, especially single-cell biology. The shapes or topologies of these datasets determine the types of information that can be extracted. For example, clustered data supports cell-type identification, trajectory structures support transition analysis, and archetypal structures capture continua of cellular behaviors. Existing analysis pipelines often assume a specific shape. The standard Seurat pipeline combines UMAP visualization with Louvain clustering and therefore assumes clustered data, while tools such as Monocle and SPADE assume tree-like structures, and flow-based models such as MIOFlow and Conditional Flow Matching target trajectories. Choosing which pipeline to apply is therefore often left to bioinformaticians who visually inspect datasets before selecting an analysis strategy. With the rise of agentic AI scientists, automating shape detection is increasingly important for selecting downstream analysis pipelines. To address this problem, we introduce scShapeBench, a benchmark dataset for shape detection containing both synthetic and expert-annotated single-cell datasets. Synthetic datasets are sampled from ground-truth skeleton graphs with controlled variance. Real single-cell datasets are curated from diverse sources and annotated by experts into four categories: clusters, single trajectory, multi-branching, and archetypal. We additionally introduce scReebTower, a baseline method that uses diffusion geometry to extract Reeb graphs and connect visualization with pipeline selection. We provide topology-aware evaluation metrics and compare scReebTower against PAGA and Mapper on synthetic and real data. Our results indicate that scReebTower outperforms existing baselines. Overall, our contributions span benchmarks, evaluation metrics, and a baseline for automated shape detection in single-cell data.
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