Behavior of Linear and Nonlinear Dimensionality Reduction for Collective Variable Identification of Small Molecule Solution-Phase Reactions.

During the COVID-19 pandemic, researchers have made efforts to detect COVID-19 through various methods. In the dataset used for this study, COVID-19 patients were identified using chest computed tomography (CT) images. High dimensionality is frequently an issue in machine learning image classification. Accordingly, this study implemented three dimensionality reduction methods in combination with various machine learning algorithms for improved classification. Principal component analysis (PCA), uniform manifold approximation and projection (UMAP), and diffusion maps were applied to the dataset to extract the most important features of the chest CT images. The extracted features were given as input either to logistic regression or the extreme gradient boosting (XGBoost) algorithm to perform classification. The strongest model identified from this study was diffusion maps in combination with logistic regression. This model, evaluated against existing models from similar studies in recent years, yielded strong performance for detecting COVID-19 cases using chest CT images. Our proposed model achieved 97.35% accuracy, 92.16% sensitivity, and 98.59% specificity on the held-out test set in differentiating between COVID-19-positive cases and healthy, non-COVID-19 cases. This study aimed to detect COVID-19 without the use of viral testing. Importantly, this method could assist clinicians in making an initial diagnosis, especially when viral testing is not available or timely enough for the patient’s case. This study also provides deeper insight into various dimensionality reduction methods and how compatible they are with biomedical imaging data. Models were trained using stratified cross-validation on the training set, with final performance evaluated on a held-out test set at the patient level to prevent data leakage. Additional imbalance-aware metrics were used to assess robustness given class distribution differences.

Numerical modelling increasingly generates massive, high-dimensional spatio-temporal datasets. Exploring such datasets relies on effective visualization. This study presents a generic workflow to (i) project high-dimensional spatio-temporal data on a two-dimensional (2D) plane accurately (ii) compare dimensionality reduction techniques (DRTs) in terms of resolution and computational efficiency (iii) represent 2D projection spatially using a 2D perceptually uniform background color map. Machine learning (ML) based DRTs for data visualization i.e., principal component analysis (PCA), generative topographic mapping (GTM), t-distributed stochastic neighbor embedding (t-SNE) and uniform manifold approximation and projection (UMAP) are compared in terms of accuracy, resolution and computational efficiency to handle massive datasets. The accuracy of visualization is evaluated using a quality metric based on a co-ranking framework. The workflow is applied to an output of an Australian Water Resource Assessment (AWRA) model for Tasmania, Australia. The dataset consists of daily time series of nine components of the water balance at a 5 km grid cell resolution for the year 2017. The case study shows that PCA allows rapid visualization of global data structures, while t-SNE and UMAP allows more accurate representation of local trends. Furthermore, UMAP is computationally more efficient than t-SNE and least affected by the outliers compared to GTM.

This study used an odor sensing system with a 16-channel electrochemical sensor array to measure beef odors, aiming to distinguish odors under different storage days and processing temperatures for quality monitoring. Six storage days ranged from purchase (D0) to eight days (D8), with three temperature conditions: no heat (RT), boiling (100 °C), and frying (180 °C). Gas chromatography–mass spectrometry (GC-MS) analysis showed that odorants in the beef varied under different conditions. Compounds like acetoin and 1-hexanol changed significantly with the storage days, while pyrazines and furans were more detectable at higher temperatures. The odor sensing system data were visualized using principal component analysis (PCA) and uniform manifold approximation and projection (UMAP). PCA and unsupervised UMAP clustered beef odors by storage days but struggled with the processing temperatures. Supervised UMAP accurately clustered different temperatures and dates. Machine learning analysis using six classifiers, including support vector machine, achieved 57% accuracy for PCA-reduced data, while unsupervised UMAP reached 49.1% accuracy. Supervised UMAP significantly enhanced the classification accuracy, achieving over 99.5% with the dimensionality reduced to three or above. Results suggest that the odor sensing system can sufficiently enhance non-destructive beef quality and safety monitoring. This research advances electronic nose applications and explores data downscaling techniques, providing valuable insights for future studies.

We aimed to establish a rapid and precise method for identifying and quantifying multi-species vegetable oil (corn oil, olive oil (OLO), soybean oil, and sunflower oil (SUO)) adulterations in camellia oil (CAO), using soft ionization by chemical reaction in transfer–high-resolution mass spectrometry (SICRIT-HRMS) and machine learning methods. The results showed that SICRIT-HRMS could effectively characterize the volatile profiles of pure and adulterated CAO samples, including binary, ternary, quaternary, and quinary adulteration systems. The low m/z region (especially 100–300) exhibited importance to oil classification in multiple feature-selection methods. For qualitative detection, binary classification models based on convolutional neural networks (CNN), Random Forest (RF), and gradient boosting trees (GBT) algorithms showed high accuracies (98.70–100.00%) for identifying CAO adulteration under no dimensionality reduction (NON), principal component analysis (PCA), and uniform manifold approximation and projection (UMAP) strategies. The RF algorithm exhibited relatively high accuracy (96.25–99.45%) in multiclass classification. Moreover, the five models, including CNN, RF, support vector machines (SVM), logistic regression (LR), and GBT, exhibited different performances in distinguishing pure and adulterated CAO. Among 1093 blind oil samples, under NON, PCA, and UMAP: 10, 5, and 67 samples were misclassified by CNN model; 6, 7, and 41 samples were misclassified by RF model; 8, 9, and 82 samples were misclassified by SVM model; 17, 18, and 78 samples were misclassified by LR model; 7, 9, and 43 samples were misclassified by GBT model. For quantitative prediction, the PCA-CNN model performed optimally in predicting adulteration levels in CAO, especially with respect to OLO and SUO, exhibiting a high coefficient of determination for calibration (, 0.9664–0.9974) and coefficient of determination for prediction (, 0.9599–0.9963) values, low root mean square error of calibration (RMSEC, 0.9–5.3%) and root mean square error of prediction (RMSEP, 1.1–5.8%) values, and RPD (5.0–16.3) values greater than 3.0. These results indicate that SICRIT-HRMS combined with machine learning can rapidly and accurately identify and quantify multi-species vegetable oil adulterations in CAO, which provides a reference for developing non-targeted and high-throughput detection methods in edible oil authenticity.

Single-cell RNA-seq (scRNA-seq) is a powerful tool for analyzing heterogeneous and functionally diverse cell population. Visualizing scRNA-seq data can help us effectively extract meaningful biological information and identify novel cell subtypes. Currently, the most popular methods for scRNA-seq visualization are principal component analysis (PCA) and t-distributed stochastic neighbor embedding (t-SNE). While PCA is an unsupervised dimension reduction technique, t-SNE incorporates cluster information into pairwise probability, and then maximizes the Kullback–Leibler divergence. Uniform Manifold Approximation and Projection (UMAP) is another recently developed visualization method similar to t-SNE. However, one limitation with UMAP and t-SNE is that they can only capture the local structure of the data, the global structure of the data is not faithfully preserved. In this manuscript, we propose a semisupervised principal component analysis (ssPCA) approach for scRNA-seq visualization. The proposed approach incorporates cluster-labels into dimension reduction and discovers principal components that maximize both data variance and cluster dependence. ssPCA must have cluster-labels as its input. Therefore, it is most useful for visualizing clusters from a scRNA-seq clustering software. Our experiments with simulation and real scRNA-seq data demonstrate that ssPCA is able to preserve both local and global structures of the data, and uncover the transition and progressions in the data, if they exist. In addition, ssPCA is convex and has a global optimal solution. It is also robust and computationally efficient, making it viable for scRNA-seq cluster visualization.

This study compares the effectiveness of various dimensionality reduction (DR) techniques-including Principal Component Analysis (PCA), Uniform Manifold Approximation and Projection (UMAP), Multidimensional Scaling (MDS), and t-Distributed Stochastic Neighbor Embedding (t-SNE)-combined with a Support Vector Machine (SVM) classifier for a diagnostic task. The results showed that applying DR significantly enhanced performance over the baseline SVM (Accuracy: 0.68). Specifically, the fusion of t-SNE and an Autoencoder achieved the highest accuracy at 94 %, outperforming all other configurations. This demonstrates that leveraging advanced non-linear DR and feature learning methods provides a superior and highly accurate framework for classification.

This is the first investigation to perform an unsupervised cluster analysis of activities performed by individuals with lower limb amputation (ILLAs) and individuals without gait impairment, in free-living conditions. Eight individuals with no gait impairments and four ILLAs wore a thigh-based accelerometer and walked on an improvised route across a variety of terrains in the vicinity of their homes. Their physical activity data were clustered to extract ‘unique’ groupings in a low-dimension feature space in an unsupervised learning approach, and an algorithm was created to automatically distinguish such activities. After testing three dimensionality reduction methods—namely, principal component analysis (PCA), t-distributed stochastic neighbor embedding (tSNE), and uniform manifold approximation and projection (UMAP)—we selected tSNE due to its performance and stable outputs. Cluster formation of activities via DBSCAN only occurred after the data were reduced to two dimensions via tSNE and contained only samples for a single individual. Additionally, through analysis of the t-SNE plots, appreciable clusters in walking-based activities were only apparent with ground walking and stair ambulation. Through a combination of density-based clustering and analysis of cluster distance and density, a novel algorithm inspired by the t-SNE plots, resulting in three proposed and validated hypotheses, was able to identify cluster formations that arose from ground walking and stair ambulation. Low dimensional clustering of activities has thus been found feasible when analyzing individual sets of data and can currently recognize stair and ground walking ambulation.

Comparison of dimension reduction techniques applied to the analysis of airborne radionuclide activity concentration

Cluster-Based Insights into Cardiovascular and Autonomic Responses to Head-Up Tilt in Hypertension.

In this paper, we study phase transitions of the q-state Potts model through a number of unsupervised machine learning techniques, namely Principal Component Analysis (PCA), k-means clustering, Uniform Manifold Approximation and Projection (UMAP), and Topological Data Analysis (TDA). Even though in all cases we are able to retrieve the correct critical temperatures $$T_\textrm{c}(q)$$ , for $$q=3,4$$ and 5, results show that non-linear methods as UMAP and TDA are less dependent on finite-size effects. This study may be considered as a benchmark for the use of different unsupervised machine learning algorithms in the investigation of phase transitions.

Crustacean aquaculture is expected to be a major source of fishery commodities in the near future. Hemocytes are key players of the immune system in shrimps; however, their classification, maturation, and differentiation are still under debate. To date, only discrete and inconsistent information on the classification of shrimp hemocytes has been reported, showing that the morphological characteristics are not sufficient to resolve their actual roles. Our present study using single-cell RNA sequencing revealed six types of hemocytes of Marsupenaeus japonicus based on their transcriptional profiles. We identified markers of each subpopulation and predicted the differentiation pathways involved in their maturation. We also predicted cell growth factors that might play crucial roles in hemocyte differentiation. Different immune roles among these subpopulations were suggested from the analysis of differentially expressed immune-related genes. These results provide a unified classification of shrimp hemocytes, which improves the understanding of its immune system.

Purpose: This study aims to assess the effectiveness of Principal Component Analysis (PCA) in identifying anomalies and improving data quality in AIS (Automatic Identification System) datasets used for maritime monitoring and decision-making. Need for the study: AIS plays a crucial role in intelligent vessel traffic management across the shipping industry. However, despite its widespread adoption, the technology still suffers from issues of data consistency, accuracy, and integrity. These limitations reduce its effectiveness in supporting AI-based decision-making systems. Addressing these shortcomings is essential for improving operational efficiency, safety, and sustainability in maritime transport. Methodology: The research utilizes PCA on a large-scale AIS dataset containing over 800 million records from the Baltic and North Seas. The data underwent filtering and cleaning before analysis to detect patterns, identify anomalies, and evaluate the consistency of variables such as latitude, longitude, draught, and speed. Additionally, t-SNE (t-distributed Stochastic Neighbor Embedding) and UMAP (Uniform Manifold Approximation and Projection) were explored as complementary nonlinear dimensionality reduction techniques. Findings: PCA proved effective in detecting both extreme and subtle anomalies in the AIS data, including implausible draught values, unusual routing behaviors, and spatial inconsistencies. The analysis demonstrated that even mature systems like AIS can yield unreliable data, emphasizing the necessity for rigorous quality control. Furthermore, the study found that nonlinear methods like t-SNE and UMAP hold promise for enhancing dynamic monitoring. Practical Implications: The integration of PCA-based analytics into maritime monitoring systems enhances early anomaly detection, reduces the risks of decision-making based on faulty data, and improves situational awareness. The study advocates for stronger AIS data governance standards and lays the foundation for future use of real-time anomaly detection and AI-driven decision support in maritime operations.

Dimensionality reduction is often used to visualize complex expression profiling data. Here, we use the Uniform Manifold Approximation and Projection (UMAP) method on published transcript profiles of 1484 single gene deletions of Saccharomyces cerevisiae. Proximity in low-dimensional UMAP space identifies groups of genes that correspond to protein complexes and pathways, and finds novel protein interactions, even within well-characterized complexes. This approach is more sensitive than previous methods and should be broadly useful as additional transcriptome datasets become available for other organisms.

To overcome the challenges of high signal-to-noise ratio requirements and the poor applicability of pulse waveform features in partial discharge (PD) blind source separation for cable accessories, this paper proposes a pulse source separation technique based on Uniform Manifold Approximation and Projection (UMAP). This method enables pulse signal separation in the presence of various noise interferences by using the time-frequency spectrogram of PD pulses as input and applying the UMAP algorithm for dimensionality reduction and feature extraction of the spectrogram's global characteristics. Unlike traditional feature extraction methods, this approach eliminates the need for defining and selecting specific features. The reduced-dimensional features effectively capture the relative differences between different discharge pulses, enabling their separation. Experimental validation using data from typical cable accessory defects shows that this method can effectively extract and separate features from random pulses. Compared to similar manifold approximation algorithms, UMAP is less sensitive to hyperparameters, and the reduced-dimensional features are more stable, which facilitates the execution of clustering algorithms.

Learning from potentially infinite and high-dimensional data streams poses significant challenges in the classification task. For instance, k-Nearest Neighbors (kNN) is one of the most often used algorithms in the data stream mining area that proved to be very resource-intensive when dealing with high-dimensional spaces. Uniform Manifold Approximation and Projection (UMAP) is a novel manifold technique and one of the most promising dimension reduction and visualization techniques in the non-streaming setting because of its high performance in comparison with competitors. However, there is no version of UMAP that copes with the challenging context of streams. To overcome these restrictions, we propose a batch-incremental approach that pre-processes data streams using UMAP, by producing successive embeddings on a stream of disjoint batches in order to support an incremental kNN classification. Experiments conducted on publicly available synthetic and real-world datasets demonstrate the substantial gains that can be achieved with our proposal compared to state-of-the-art techniques.