scholarly journals Visualization of very large high-dimensional data sets as minimum spanning trees

2020 ◽  
Vol 12 (1) ◽  
Author(s):  
Daniel Probst ◽  
Jean-Louis Reymond
Keyword(s):  
Spanning Trees ◽  
High Dimensional Data ◽  
High Dimensional ◽  
Data Sets ◽  
Minimum Spanning Trees

scholarly journals Visualization of Very Large High-Dimensional Data Sets as Minimum Spanning Trees

2019 ◽  
Author(s):  
Daniel Probst ◽  
Jean-Louis Reymond
Keyword(s):  
Data Visualization ◽  
Particle Physics ◽  
Cancer Biology ◽  
Spanning Trees ◽  
Minimum Spanning Tree ◽  
High Dimensional Data ◽  
Locality Sensitive Hashing ◽  
High Dimensional ◽  
Data Sets ◽  
Data Set

<div>Here, we introduce a new data visualization and exploration method, TMAP (tree-map), which exploits locality sensitive hashing, Kruskal’s minimum-spanning-tree algorithm, and a multilevel multipole-based graph layout algorithm to represent large and high dimensional data sets as a tree structure, which is readily understandable and explorable. Compared to other data visualization methods such as t-SNE or UMAP, TMAP increases the size of data sets that can be visualized due to its significantly lower memory requirements and running time and should find broad applicability in the age of big data. We exemplify TMAP in the area of cheminformatics with interactive maps for 1.16 million drug-like molecules from ChEMBL, 10.1 million small molecule fragments from FDB17, and 131 thousand 3D-structures of biomolecules from the PDB Databank, and to visualize data from literature (GUTENBERG data set), cancer biology (PANSCAN data set) and particle physics (MiniBooNE data set). TMAP is available as a Python package. Installation, usage instructions and application examples can be found at http://tmap.gdb.tools.</div>

scholarly journals Visualization of Very Large High-Dimensional Data Sets as Minimum Spanning Trees

2019 ◽  
Author(s):  
Daniel Probst ◽  
Jean-Louis Reymond
Keyword(s):  
Particle Physics ◽  
Spanning Trees ◽  
High Dimensional Data ◽  
Large Data ◽  
High Dimensional ◽  
Data Sets ◽  
Chemical Structures ◽  
Data Points ◽  
Global And Local ◽  
Human Inspection

<p>The chemical sciences are producing an unprecedented amount of large, high-dimensional data sets containing chemical structures and associated properties. However, there are currently no algorithms to visualize such data while preserving both global and local features with a sufficient level of detail to allow for human inspection and interpretation. Here, we propose a solution to this problem with a new data visualization method, TMAP, capable of representing data sets of up to millions of data points and arbitrary high dimensionality as a two-dimensional tree (http://tmap.gdb.tools). Visualizations based on TMAP are better suited than t-SNE or UMAP for the exploration and interpretation of large data sets due to their tree-like nature, increased local and global neighborhood and structure preservation, and the transparency of the methods the algorithm is based on. We apply TMAP to the most used chemistry data sets including databases of molecules such as ChEMBL, FDB17, the Natural Products Atlas, DSSTox, DrugBank, as well as to the MoleculeNet benchmark collection of data sets. We also show its broad applicability with further examples from biology, particle physics, and literature.</p>

scholarly journals Visualization of Very Large High-Dimensional Data Sets as Minimum Spanning Trees

2019 ◽  
Author(s):  
Daniel Probst ◽  
Jean-Louis Reymond
Keyword(s):  
Particle Physics ◽  
Spanning Trees ◽  
High Dimensional Data ◽  
Large Data ◽  
High Dimensional ◽  
Data Sets ◽  
Chemical Structures ◽  
Data Points ◽  
Global And Local ◽  
Human Inspection

<p>The chemical sciences are producing an unprecedented amount of large, high-dimensional data sets containing chemical structures and associated properties. However, there are currently no algorithms to visualize such data while preserving both global and local features with a sufficient level of detail to allow for human inspection and interpretation. Here, we propose a solution to this problem with a new data visualization method, TMAP, capable of representing data sets of up to millions of data points and arbitrary high dimensionality as a two-dimensional tree (http://tmap.gdb.tools). Visualizations based on TMAP are better suited than t-SNE or UMAP for the exploration and interpretation of large data sets due to their tree-like nature, increased local and global neighborhood and structure preservation, and the transparency of the methods the algorithm is based on. We apply TMAP to the most used chemistry data sets including databases of molecules such as ChEMBL, FDB17, the Natural Products Atlas, DSSTox, DrugBank, as well as to the MoleculeNet benchmark collection of data sets. We also show its broad applicability with further examples from biology, particle physics, and literature.</p>

Mahalanobis distance informed by clustering

2018 ◽  
Vol 8 (2) ◽  
pp. 377-406
Author(s):  
Almog Lahav ◽  
Ronen Talmon ◽  
Yuval Kluger
Keyword(s):  
Mahalanobis Distance ◽  
High Dimensional Data ◽  
Hidden Variables ◽  
Real Data ◽  
Risk Groups ◽  
High Dimensional ◽  
Data Sets ◽  
Kaplan Meier ◽  
Data Points ◽  
Survival Plot

Abstract A fundamental question in data analysis, machine learning and signal processing is how to compare between data points. The choice of the distance metric is specifically challenging for high-dimensional data sets, where the problem of meaningfulness is more prominent (e.g. the Euclidean distance between images). In this paper, we propose to exploit a property of high-dimensional data that is usually ignored, which is the structure stemming from the relationships between the coordinates. Specifically, we show that organizing similar coordinates in clusters can be exploited for the construction of the Mahalanobis distance between samples. When the observable samples are generated by a nonlinear transformation of hidden variables, the Mahalanobis distance allows the recovery of the Euclidean distances in the hidden space. We illustrate the advantage of our approach on a synthetic example where the discovery of clusters of correlated coordinates improves the estimation of the principal directions of the samples. Our method was applied to real data of gene expression for lung adenocarcinomas (lung cancer). By using the proposed metric we found a partition of subjects to risk groups with a good separation between their Kaplan–Meier survival plot.

scholarly journals Double-Arc Parallel Coordinates and its Axes re-Ordering Methods

2020 ◽  
Vol 25 (4) ◽  
pp. 1376-1391
Author(s):  
Liangfu Lu ◽  
Wenbo Wang ◽  
Zhiyuan Tan
Keyword(s):  
High Dimensional Data ◽  
Two Dimensions ◽  
High Dimensional ◽  
Data Sets ◽  
Parallel Coordinates ◽  
Practical Applications ◽  
Data Volume ◽  
Visual Clutter ◽  
Correlation Information ◽  
Value Decomposition

AbstractThe Parallel Coordinates Plot (PCP) is a popular technique for the exploration of high-dimensional data. In many cases, researchers apply it as an effective method to analyze and mine data. However, when today’s data volume is getting larger, visual clutter and data clarity become two of the main challenges in parallel coordinates plot. Although Arc Coordinates Plot (ACP) is a popular approach to address these challenges, few optimization and improvement have been made on it. In this paper, we do three main contributions on the state-of-the-art PCP methods. One approach is the improvement of visual method itself. The other two approaches are mainly on the improvement of perceptual scalability when the scale or the dimensions of the data turn to be large in some mobile and wireless practical applications. 1) We present an improved visualization method based on ACP, termed as double arc coordinates plot (DACP). It not only reduces the visual clutter in ACP, but use a dimension-based bundling method with further optimization to deals with the issues of the conventional parallel coordinates plot (PCP). 2)To reduce the clutter caused by the order of the axes and reveal patterns that hidden in the data sets, we propose our first dimensional reordering method, a contribution-based method in DACP, which is based on the singular value decomposition (SVD) algorithm. The approach computes the importance score of attributes (dimensions) of the data using SVD and visualize the dimensions from left to right in DACP according the score in SVD. 3) Moreover, a similarity-based method, which is based on the combination of nonlinear correlation coefficient and SVD algorithm, is proposed as well in the paper. To measure the correlation between two dimensions and explains how the two dimensions interact with each other, we propose a reordering method based on non-linear correlation information measurements. We mainly use mutual information to calculate the partial similarity of dimensions in high-dimensional data visualization, and SVD is used to measure global data. Lastly, we use five case scenarios to evaluate the effectiveness of DACP, and the results show that our approaches not only do well in visualizing multivariate dataset, but also effectively alleviate the visual clutter in the conventional PCP, which bring users a better visual experience.

scholarly journals Data segmentation based on the local intrinsic dimension

2020 ◽  
Vol 10 (1) ◽  
Author(s):  
Michele Allegra ◽  
Elena Facco ◽  
Francesco Denti ◽  
Alessandro Laio ◽  
Antonietta Mira
Keyword(s):  
High Dimensional Data ◽  
Large Data ◽  
Large Data Sets ◽  
High Dimensional ◽  
Data Sets ◽  
Imaging Data ◽  
Unsupervised Segmentation ◽  
Real World Data ◽  
Data Set ◽  
Intrinsic Dimension

Abstract One of the founding paradigms of machine learning is that a small number of variables is often sufficient to describe high-dimensional data. The minimum number of variables required is called the intrinsic dimension (ID) of the data. Contrary to common intuition, there are cases where the ID varies within the same data set. This fact has been highlighted in technical discussions, but seldom exploited to analyze large data sets and obtain insight into their structure. Here we develop a robust approach to discriminate regions with different local IDs and segment the points accordingly. Our approach is computationally efficient and can be proficiently used even on large data sets. We find that many real-world data sets contain regions with widely heterogeneous dimensions. These regions host points differing in core properties: folded versus unfolded configurations in a protein molecular dynamics trajectory, active versus non-active regions in brain imaging data, and firms with different financial risk in company balance sheets. A simple topological feature, the local ID, is thus sufficient to achieve an unsupervised segmentation of high-dimensional data, complementary to the one given by clustering algorithms.

scholarly journals Smoothed Linear Modeling for Smooth Spectral Data

2013 ◽  
Vol 2013 ◽  
pp. 1-8 ◽  
Author(s):  
Douglas M. Hawkins ◽  
Edgard M. Maboudou-Tchao
Keyword(s):  
Spectral Data ◽  
Functional Data ◽  
High Dimensional Data ◽  
Basis Functions ◽  
High Dimensional ◽  
Data Sets ◽  
Linear Modeling ◽  
Linear Discriminant ◽  
Smooth Basis ◽  
Prediction Problems

Classification and prediction problems using spectral data lead to high-dimensional data sets. Spectral data are, however, different from most other high-dimensional data sets in that information usually varies smoothly with wavelength, suggesting that fitted models should also vary smoothly with wavelength. Functional data analysis, widely used in the analysis of spectral data, meets this objective by changing perspective from the raw spectra to approximations using smooth basis functions. This paper explores linear regression and linear discriminant analysis fitted directly to the spectral data, imposing penalties on the values and roughness of the fitted coefficients, and shows by example that this can lead to better fits than existing standard methodologies.

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