arXivDaily arXiv每日学术速递 周一至周五更新
arXiv 2211.09263cs.LG
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信息熵和核选择改进生物序列的t-SNE

Informative Initialization and Kernel Selection Improves t-SNE for Biological Sequences

Georgia State University(佐治亚州立大学)

Prakash Chourasia, Sarwan Ali, Murray Patterson

摘要:

t分布随机邻域嵌入(t-SNE)是一种通过将每个点映射到低维(LD)空间(通常是二维)来解释高维(HD)数据的方法。它试图保留数据的结构。t-SNE算法的一个重要组成部分是初始化过程,该过程从LD向量的随机初始化开始。然后更新该初始向量中的点,以使用梯度下降迭代地最小化损失函数(KL发散)。这导致可比较的点相互吸引,同时将不同的点推开。我们相信,在默认情况下,这些算法应该采用某种形式的信息初始化。t-SNE的另一个重要组成部分是使用核矩阵,即包含序列之间的成对距离的相似性矩阵。对于基于t-SNE的可视化,在文献中默认采用高斯核。然而,我们表明,内核的选择也可以发挥至关重要的作用,在t-SNE的性能。在这项工作中,我们评估了t-SNE的性能与各种替代的初始化方法和内核,使用四个不同的集合,其中三个是生物序列(核苷酸,蛋白质等)。从各种来源获得的数据集,例如用于SARS-CoV-2病毒序列的众所周知的GISAID数据库。我们对这些替代方案进行主观和客观评估。我们使用得到的t-SNE图和k元邻域一致性(k-ANA)来评估和比较所提出的方法与基线。我们表明,通过使用不同的技术,如知情的初始化和内核矩阵的选择,t-SNE执行显着更好。此外,我们还表明,t-SNE也需要更少的迭代,更智能的初始化收敛速度更快。

英文摘要:

The t-distributed stochastic neighbor embedding (t- SNE) is a method for interpreting high dimensional (HD) data by mapping each point to a low dimensional (LD) space (usually two-dimensional). It seeks to retain the structure of the data. An important component of the t-SNE algorithm is the initialization procedure, which begins with the random initialization of an LD vector. Points in this initial vector are then updated to minimize the loss function (the KL divergence) iteratively using gradient descent. This leads comparable points to attract one another while pushing dissimilar points apart. We believe that, by default, these algorithms should employ some form of informative initialization. Another essential component of the t-SNE is using a kernel matrix, a similarity matrix comprising the pairwise distances among the sequences. For t-SNE-based visualization, the Gaussian kernel is employed by default in the literature. However, we show that kernel selection can also play a crucial role in the performance of t-SNE. In this work, we assess the performance of t-SNE with various alternative initialization methods and kernels, using four different sets, out of which three are biological sequences (nucleotide, protein, etc.) datasets obtained from various sources, such as the well-known GISAID database for sequences of the SARS- CoV-2 virus. We perform subjective and objective assessments of these alternatives. We use the resulting t-SNE plots and k- ary neighborhood agreement (k-ANA) to evaluate and compare the proposed methods with the baselines. We show that by using different techniques, such as informed initialization and kernel matrix selection, that t-SNE performs significantly better. Moreover, we show that t-SNE also takes fewer iterations to converge faster with more intelligent initialization.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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