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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

This work considers large-data asymptotics for t-distributed stochastic neighbor embedding (tSNE), a widely-used non-linear dimension reduction algorithm. We identify an appropriate continuum limit of the tSNE objective function, which can…

Statistics Theory · Mathematics 2024-10-18 Ryan Murray , Adam Pickarski

With the recent surge in big data analytics for hyper-dimensional data there is a renewed interest in dimensionality reduction techniques for machine learning applications. In order for these methods to improve performance gains and…

Machine Learning · Computer Science 2023-01-20 J. Derek Tucker , Matthew T. Martinez , Jose M. Laborde

In deep neural nets, lower level embedding layers account for a large portion of the total number of parameters. Tikhonov regularization, graph-based regularization, and hard parameter sharing are approaches that introduce explicit biases…

Machine Learning · Computer Science 2020-10-06 Liwei Wu , Shuqing Li , Cho-Jui Hsieh , James Sharpnack

Multidimensional scaling is a statistical process that aims to embed high dimensional data into a lower-dimensional space; this process is often used for the purpose of data visualisation. Common multidimensional scaling algorithms tend to…

Machine Learning · Computer Science 2022-02-25 Pierre Lambert , Cyril de Bodt , Michel Verleysen , John Lee

Embedding and visualizing large-scale high-dimensional data in a two-dimensional space is an important problem since such visualization can reveal deep insights out of complex data. Most of the existing embedding approaches, however, run on…

Machine Learning · Computer Science 2017-03-06 Minjeong Kim , Minsuk Choi , Sunwoong Lee , Jian Tang , Haesun Park , Jaegul Choo

While high-dimensional embedding vectors are being increasingly employed in various tasks like Retrieval-Augmented Generation and Recommendation Systems, popular dimensionality reduction (DR) methods such as PCA and UMAP have rarely been…

Information Retrieval · Computer Science 2025-10-01 Han Zhang , Dongfang Zhao

Parametric embedding methods such as parametric t-SNE (pt-SNE) have been widely adopted for data visualization and out-of-sample data embedding without further computationally expensive optimization or approximation. However, the…

Machine Learning · Computer Science 2018-04-24 Martin Renqiang Min , Hongyu Guo , Dinghan Shen

Nonlinear data visualization using t-distributed stochastic neighbor embedding (t-SNE) enables the representation of complex single-cell transcriptomic landscapes in two or three dimensions to depict biological populations accurately.…

Genomics · Quantitative Biology 2024-10-02 Hui Ma , Kai Chen

We present S+t-SNE, an adaptation of the t-SNE algorithm designed to handle infinite data streams. The core idea behind S+t-SNE is to update the t-SNE embedding incrementally as new data arrives, ensuring scalability and adaptability to…

Artificial Intelligence · Computer Science 2025-01-22 Pedro C. Vieira , João P. Montrezol , João T. Vieira , João Gama

Stochastic neighbor embedding (SNE) methods $t$-SNE, UMAP are two most popular dimensionality reduction methods for data visualization. Contrastive learning, especially self-supervised contrastive learning (SSCL), has showed great success…

Machine Learning · Computer Science 2023-09-18 Yi Zhang

T-SNE is a well-known approach to embedding high-dimensional data and has been widely used in data visualization. The basic assumption of t-SNE is that the data are non-constrained in the Euclidean space and the local proximity can be…

Machine Learning · Computer Science 2015-08-06 Mian Wang , Dong Wang

Conditional t-SNE (ct-SNE) is a recent extension to t-SNE that allows removal of known cluster information from the embedding, to obtain a visualization revealing structure beyond label information. This is useful, for example, when one…

Machine Learning · Computer Science 2023-04-12 Edith Heiter , Bo Kang , Ruth Seurinck , Jefrey Lijffijt

Data features and class probabilities are two main perspectives when, e.g., evaluating model results and identifying problematic items. Class probabilities represent the likelihood that each instance belongs to a particular class, which can…

Human-Computer Interaction · Computer Science 2024-07-23 Linhao Meng , Stef van den Elzen , Nicola Pezzotti , Anna Vilanova

Cluster visualization is an essential task for nonlinear dimensionality reduction as a data analysis tool. It is often believed that Student t-Distributed Stochastic Neighbor Embedding (t-SNE) can show clusters for well clusterable data,…

Machine Learning · Computer Science 2021-10-07 Zhirong Yang , Yuwei Chen , Jukka Corander

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…

Machine Learning · Computer Science 2025-12-19 Avais Jan , Prakash Chourasia , Sarwan Ali , Murray Patterson

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

The t-distributed Stochastic Neighbor Embedding (tSNE) algorithm has become in recent years one of the most used and insightful techniques for the exploratory data analysis of high-dimensional data. tSNE reveals clusters of high-dimensional…

The vast majority of Dimensionality Reduction (DR) techniques rely on second-order statistics to define their optimization objective. Even though this provides adequate results in most cases, it comes with several shortcomings. The methods…

Computer Vision and Pattern Recognition · Computer Science 2017-08-21 Nikolaos Passalis , Anastasios Tefas

Contrastive learning, especially self-supervised contrastive learning (SSCL), has achieved great success in extracting powerful features from unlabeled data. In this work, we contribute to the theoretical understanding of SSCL and uncover…

Machine Learning · Computer Science 2023-06-05 Tianyang Hu , Zhili Liu , Fengwei Zhou , Wenjia Wang , Weiran Huang