Dataset Information

HERMES: PERSISTENT SPECTRAL GRAPH SOFTWARE.

ABSTRACT: Persistent homology (PH) is one of the most popular tools in topological data analysis (TDA), while graph theory has had a significant impact on data science. Our earlier work introduced the persistent spectral graph (PSG) theory as a unified multiscale paradigm to encompass TDA and geometric analysis. In PSG theory, families of persistent Laplacian matrices (PLMs) corresponding to various topological dimensions are constructed via a filtration to sample a given dataset at multiple scales. The harmonic spectra from the null spaces of PLMs offer the same topological invariants, namely persistent Betti numbers, at various dimensions as those provided by PH, while the non-harmonic spectra of PLMs give rise to additional geometric analysis of the shape of the data. In this work, we develop an open-source software package, called highly efficient robust multidimensional evolutionary spectra (HERMES), to enable broad applications of PSGs in science, engineering, and technology. To ensure the reliability and robustness of HERMES, we have validated the software with simple geometric shapes and complex datasets from three-dimensional (3D) protein structures. We found that the smallest non-zero eigenvalues are very sensitive to data abnormality.

SUBMITTER: Wang R

PROVIDER: S-EPMC8411887 | biostudies-literature | 2021 Mar

REPOSITORIES: biostudies-literature

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Publications

HERMES: PERSISTENT SPECTRAL GRAPH SOFTWARE.

Wang Rui R Zhao Rundong R Ribando-Gros Emily E Chen Jiahui J Tong Yiying Y Wei Guo-Wei GW

Foundations of data science (Springfield, Mo.) 20210301 1

Persistent homology (PH) is one of the most popular tools in topological data analysis (TDA), while graph theory has had a significant impact on data science. Our earlier work introduced the persistent spectral graph (PSG) theory as a unified multiscale paradigm to encompass TDA and geometric analysis. In PSG theory, families of persistent Laplacian matrices (PLMs) corresponding to various topological dimensions are constructed via a filtration to sample a given dataset at multiple scales. The h ...[more]

PMID: 34485918

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Project description:BackgroundGraph theory provides a computational framework for modeling a variety of datasets including those emerging from genomics, proteomics, and chemical genetics. Networks of genes, proteins, small molecules, or other objects of study can be represented as graphs of nodes (vertices) and interactions (edges) that can carry different weights. SpectralNET is a flexible application for analyzing and visualizing these biological and chemical networks.ResultsAvailable both as a standalone .NET executable and as an ASP.NET web application, SpectralNET was designed specifically with the analysis of graph-theoretic metrics in mind, a computational task not easily accessible using currently available applications. Users can choose either to upload a network for analysis using a variety of input formats, or to have SpectralNET generate an idealized random network for comparison to a real-world dataset. Whichever graph-generation method is used, SpectralNET displays detailed information about each connected component of the graph, including graphs of degree distribution, clustering coefficient by degree, and average distance by degree. In addition, extensive information about the selected vertex is shown, including degree, clustering coefficient, various distance metrics, and the corresponding components of the adjacency, Laplacian, and normalized Laplacian eigenvectors. SpectralNET also displays several graph visualizations, including a linear dimensionality reduction for uploaded datasets (Principal Components Analysis) and a non-linear dimensionality reduction that provides an elegant view of global graph structure (Laplacian eigenvectors).ConclusionSpectralNET provides an easily accessible means of analyzing graph-theoretic metrics for data modeling and dimensionality reduction. SpectralNET is publicly available as both a .NET application and an ASP.NET web application from http://chembank.broad.harvard.edu/resources/. Source code is available upon request.

Dataset Information

HERMES: PERSISTENT SPECTRAL GRAPH SOFTWARE.

Publications

HERMES: PERSISTENT SPECTRAL GRAPH SOFTWARE.

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