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Visualizing high-dimensional data is an essential task in Data Science and Machine Learning. The Centroid-Encoder (CE) method is similar to the autoencoder but incorporates label information to keep objects of a class close together in the…

Machine Learning · Computer Science 2020-03-03 Tomojit Ghosh , Michael Kirby

Understanding the global organization of complicated and high dimensional data is of primary interest for many branches of applied sciences. It is typically achieved by applying dimensionality reduction techniques mapping the considered…

Computational Geometry · Computer Science 2024-11-11 Paweł Dłotko , Davide Gurnari , Mathis Hallier , Anna Jurek-Loughrey

Current applications have produced graphs on the order of hundreds of thousands of nodes and millions of edges. To take advantage of such graphs, one must be able to find patterns, outliers and communities. These tasks are better performed…

Social and Information Networks · Computer Science 2015-05-29 Jose F. Rodrigues , Hanghang Tong , Jia-Yu Pan , Agma J. M. Traina , Caetano Traina , Christos Faloutsos

We introduce a microstructure informatics dataset focusing on complex, hierarchical structures found in a single Ultrahigh carbon steel under a range of heat treatments. Applying image representations from contemporary computer vision…

Materials Science · Physics 2017-02-10 Brian L. DeCost , Toby Francis , Elizabeth A. Holm

Molecular simulation trajectories represent high-dimensional data. Such data can be visualized by methods of dimensionality reduction. Non-linear dimensionality reduction methods are likely to be more efficient than linear ones due to the…

Chemical Physics · Physics 2020-08-24 Vojtěch Spiwok , Pavel Kříž

Low-dimensional visualizations, or "projection maps," are widely used in scientific and creative domains to interpret large-scale and complex datasets. These visualizations not only aid in understanding existing knowledge spaces but also…

Artificial Intelligence · Computer Science 2025-05-16 Xingjian Zhang , Ziyang Xiong , Shixuan Liu , Yutong Xie , Tolga Ergen , Dongsub Shim , Hua Xu , Honglak Lee , Qiaozhu Me

The t-distributed Stochastic Neighbor Embedding (t-SNE) algorithm is a ubiquitously employed dimensionality reduction (DR) method. Its non-parametric nature and impressive efficacy motivated its parametric extension. It is however bounded…

Machine Learning · Computer Science 2020-10-06 Francesco Crecchi , Cyril de Bodt , Michel Verleysen , John A. Lee , Davide Bacciu

Unsupervised machine learning has recently gained much attention in the field of molecular dynamics (MD). Particularly, dimensionality reduction techniques have been regularly employed to analyze large volumes of high-dimensional MD data to…

Chemical Physics · Physics 2025-05-23 Patryk Tajs , Mateusz Skarupski , Jakub Rydzewski

Energy landscapes provide a conceptual framework for structure prediction, and a detailed understanding of their topological features is necessary to develop efficient methods for their exploration. The ability to visualise these surfaces…

Computational Physics · Physics 2021-11-16 Benjamin W. B. Shires , Chris J. Pickard

In medical image visualization, path tracing of volumetric medical data like CT scans produces lifelike three-dimensional visualizations. Immersive VR displays can further enhance the understanding of complex anatomies. Going beyond the…

Graphics · Computer Science 2026-01-30 Constantin Kleinbeck , Hannah Schieber , Klaus Engel , Ralf Gutjahr , Daniel Roth

Widely used pipelines for analyzing high-dimensional data utilize two-dimensional visualizations. These are created, for instance, via t-distributed stochastic neighbor embedding (t-SNE). A crucial element of the t-SNE embedding procedure…

Machine Learning · Computer Science 2024-12-06 Martin Skrodzki , Nicolas F. Chaves-de-Plaza , Thomas Höllt , Elmar Eisemann , Klaus Hildebrandt

Machine Learning with Deep Neural Networks (DNNs) has become a successful tool in solving tasks across various fields of application. However, the complexity of DNNs makes it difficult to understand how they solve their learned task. To…

Machine Learning · Computer Science 2023-06-16 Valerie Krug , Raihan Kabir Ratul , Christopher Olson , Sebastian Stober

Non-linear dimensionality reduction (NLDR) methods such as t-distributed stochastic neighbour embedding (t-SNE) are ubiquitous in the natural sciences, however, the appropriate use of these methods is difficult because of their complex…

Other Statistics · Statistics 2020-12-14 Stuart Lee , Ursula Laa , Dianne Cook

The increasing use of multiple sensors, which produce a large amount of multi-dimensional data, requires efficient representation and classification methods. In this paper, we present a new method for multi-dimensional data classification…

Machine Learning · Computer Science 2020-12-01 Bernardo B. Gatto , Eulanda M. dos Santos , Alessandro L. Koerich , Kazuhiro Fukui , Waldir S. S. Junior

Projection techniques are often used to visualize high-dimensional data, allowing users to better understand the overall structure of multi-dimensional spaces on a 2D screen. Although many such methods exist, comparably little work has been…

Human-Computer Interaction · Computer Science 2021-11-03 Mateus Espadoto , Gabriel Appleby , Ashley Suh , Dylan Cashman , Mingwei Li , Carlos Scheidegger , Erik W Anderson , Remco Chang , Alexandru C Telea

Graph Neural Networks (GNNs) have demonstrated remarkable results in various real-world applications, including drug discovery, object detection, social media analysis, recommender systems, and text classification. In contrast to their vast…

Machine Learning · Computer Science 2026-02-04 Nícolas Roque dos Santos , Dawon Ahn , Diego Minatel , Alneu de Andrade Lopes , Evangelos E. Papalexakis

Stochastic Neighbor Embedding (SNE) algorithms like UMAP and tSNE often produce visualizations that do not preserve the geometry of noisy and high dimensional data. In particular, they can spuriously separate connected components of the…

Machine Learning · Computer Science 2025-09-05 Tristan Luca Saidi , Abigail Hickok , Bastian Rieck , Andrew J. Blumberg

In the advent of big data era, interactive visualization of large data sets consisting of M*10^5+ high-dimensional feature vectors of length N (N ~ 10^3+), is an indispensable tool for data exploratory analysis. The state-of-the-art data…

Machine Learning · Computer Science 2019-02-05 Witold Dzwinel , Rafal Wcislo , Stan Matwin

In contrast to classical techniques for exploratory analysis of high-dimensional data sets, such as principal component analysis (PCA), neighbor embedding (NE) techniques tend to better preserve the local structure/topology of…

Machine Learning · Statistics 2022-09-07 Roman Josef Rainer , Michael Mayr , Johannes Himmelbauer , Ramin Nikzad-Langerodi

Dimensionality reduction algorithms map high-dimensional data into visualizable 2D or 3D spaces, but traditionally rely on a discrete point-cloud paradigm. This discrete abstraction is susceptible to visual occlusion and artificial…

Graphics · Computer Science 2026-05-19 João Paulo Gois , Luis Gustavo Nonato