选对相似度核函数,让t-SNE处理生物序列更快更准
Boosting t-SNE Efficiency for Sequencing Data: Insights from Kernel Selection
- 用九种核函数对比实验,找最适合序列数据的t-SNE相似度计算方式
- 余弦相似度核在六大数据集上均表现最优,速度更快且距离保留更好
- 适合做大规模生物序列可视化与分析,尤其推荐给基因组研究者
降维技术对高维生物测序数据分析至关重要。传统t-SNE使用高斯核计算成对相似性,但其缺乏数据依赖性且计算开销大,限制了在分类生物序列上的可扩展性。已有研究提出隔离核作为替代,但未必能最优捕捉序列相似性。本研究系统评估了九种核函数在分子序列t-SNE中的表现,采用三种嵌入方法:独热编码、Spike2Vec和minimizers。通过主观可视化与客观指标(包括邻域保持分数),结果表明余弦相似度核整体优于高斯核和隔离核,在低维空间中更优地保持成对距离,并显著提升运行效率。我们在六个不同生物数据集(Spike7k、Host、ShortRead、Rabies、Genome、Breast Cancer)上验证,结合多种机器学习算法与评估指标,证明核函数选择不仅影响可视化质量,也显著影响下游分析任务。余弦相似度核在不同数据类型与嵌入策略下均表现最稳健,特别适用于大规模生物序列分析。
原文摘要 · Abstract (English)
Dimensionality reduction techniques are essential for visualizing and analyzing high-dimensional biological sequencing data. t-distributed Stochastic Neighbor Embedding (t-SNE) is widely used for this purpose, traditionally employing the Gaussian kernel to compute pairwise similarities. However, the Gaussian kernel's lack of data-dependence and computational overhead limit its scalability and effectiveness for categorical biological sequences. Recent work proposed the isolation kernel as an alternative, yet it may not optimally capture sequence similarities. In this study, we comprehensively evaluate nine different kernel functions for t-SNE applied to molecular sequences, using three embedding methods: One-Hot Encoding, Spike2Vec, and minimizers. Through both subjective visualization and objective metrics (including neighborhood preservation scores), we demonstrate that the cosine similarity kernel in general outperforms other kernels, including Gaussian and isolation kernels, achieving superior runtime efficiency and better preservation of pairwise distances in low-dimensional space. We further validate our findings through extensive classification and clustering experiments across six diverse biological datasets (Spike7k, Host, ShortRead, Rabies, Genome, and Breast Cancer), employing multiple machine learning algorithms and evaluation metrics. Our results show that kernel selection significantly impacts not only visualization quality but also downstream analytical tasks, with the cosine similarity kernel providing the most robust performance across different data types and embedding strategies, making it particularly suitable for large-scale biological sequence analysis.
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