Remote sensing datasets and methods are suitable for mapping and managing the natural resources like minerals, clean water, and energy and also govern their sustainability nowadays. Hyperspectral (HS) imaging has immense potential for rock type classification, mineral mapping, and identification. This work demonstrates the potential of feature extraction techniques and unsupervised machine learning methods for the space-borne hyperspectral remote sensing data in characterizing and identifying mineral and classifying rock type in Banswara, Rajasthan, India. Feature extraction techniques can reveal variations within the data, which can help identify geological areas, reduce noise, and check the dimensionality of the data. Singular value decomposition (SVD)-based principal component analysis (PCA), kernel PCA (KPCA), minimum noise fraction (MNF), and independent component analysis (ICA) were tested for lithological mapping using recently launched DLR Earth Sensing Imaging Spectrometer Hyperspectral (DESIS) and PRecursore IperSpettrale della Missione Applicativa (PRISMA) data in order to map geologically significant areas. Unsupervised machine learning methods, such as Iterative Self-Organizing Data Analysis Technique (ISODATA) and K-means, were also employed. Vertex component analysis (VCA) was utilized to check for similarity and identify various spectral features. Our work demonstrates the advantages of using feature extraction algorithms such as PCA and KPCA over MNF and ICA in geological mapping and interpretability. We recommend K-means as the preferred method for lithological classification of hyperspectral remote sensing data. Our work highlights the potential of advanced feature extraction algorithms for mineral mapping using hyperspectral data, providing different ways to identify minerals and ultimately leading to better mineral resource management.

X-ray fluorescence (XRF) spectrometry has proven to be a core, non-destructive, analytical technique in cultural heritage studies mainly because of its non-invasive character and ability to rapidly reveal the elemental composition of the analyzed artifacts. Being able to penetrate deeper into matter than the visible light, X-rays allow further analysis that may eventually lead to the extraction of information that pertains to the substrate(s) of an artifact. The recently developed scanning macroscopic X-ray fluorescence method (MA-XRF) allows for the extraction of elemental distribution images. The present work aimed at comparing two different analysis methods for interpreting the large number of XRF spectra collected in the framework of MA-XRF analysis. The measured spectra were analyzed in two ways: a merely spectroscopic approach and an exploratory data analysis approach. The potentialities of the applied methods are showcased on a notable 18th-century Greek religious panel painting. The spectroscopic approach separately analyses each one of the measured spectra and leads to the construction of single-element spatial distribution images (element maps). The statistical data analysis approach leads to the grouping of all spectra into distinct clusters with common features, while afterward dimensionality reduction algorithms help reduce thousands of channels of XRF spectra in an easily perceived dataset of two-dimensional images. The two analytical approaches allow extracting detailed information about the pigments used and paint layer stratigraphy (i.e., painting technique) as well as restoration interventions/state of preservation.

Coreset is usually a small weighted subset of an input set of items, that provably approximates their loss function for a given set of queries (models, classifiers, hypothesis). That is, the maximum (worst-case) error over all queries is bounded. To obtain smaller coresets, we suggest a natural relaxation: coresets whose average error over the given set of queries is bounded. We provide both deterministic and randomized (generic) algorithms for computing such a coreset for any finite set of queries. Unlike most corresponding coresets for the worst-case error, the size of the coreset in this work is independent of both the input size and its Vapnik-Chervonenkis (VC) dimension. The main technique is to reduce the average-case coreset into the vector summarization problem, where the goal is to compute a weighted subset of the n input vectors which approximates their sum. We then suggest the first algorithm for computing this weighted subset in time that is linear in the input size, for n≫1/ε, where ε is the approximation error, improving, e.g., both [ICML\'17] and applications for principal component analysis (PCA) [NIPS\'16]. Experimental results show significant and consistent improvement also in practice. Open source code is provided.

BACKGROUND: The process of retrieving similar cases in a case-based reasoning system is considered a big challenge for gene expression data sets. The huge number of gene expression values generated by microarray technology leads to complex data sets and similarity measures for high-dimensional data are problematic. Hence, gene expression similarity measurements require numerous machine-learning and data-mining techniques, such as feature selection and dimensionality reduction, to be incorporated into the retrieval process.
METHODS: This article proposes a case-based retrieval framework that uses a k-nearest-neighbor classifier with a weighted-feature-based similarity to retrieve previously treated patients based on their gene expression profiles.
RESULTS: The herein-proposed methodology is validated on several data sets: a childhood leukemia data set collected from The Children\'s Hospital at Westmead, as well as the Colon cancer, the National Cancer Institute (NCI), and the Prostate cancer data sets. Results obtained by the proposed framework in retrieving patients of the data sets who are similar to new patients are as follows: 96% accuracy on the childhood leukemia data set, 95% on the NCI data set, 93% on the Colon cancer data set, and 98% on the Prostate cancer data set.
CONCLUSIONS: The designed case-based retrieval framework is an appropriate choice for retrieving previous patients who are similar to a new patient, on the basis of their gene expression data, for better diagnosis and treatment of childhood leukemia. Moreover, this framework can be applied to other gene expression data sets using some or all of its steps.

Chemical liabilities, such as adverse effects and toxicity, play a significant role in modern drug discovery process. In silico assessment of chemical liabilities is an important step aimed to reduce costs and animal testing by complementing or replacing in vitro and in vivo experiments. Herein, we propose an approach combining several classification and chemography methods to be able to predict chemical liabilities and to interpret obtained results in the context of impact of structural changes of compounds on their pharmacological profile. To our knowledge for the first time, the supervised extension of Generative Topographic Mapping is proposed as an effective new chemography method. New approach for mapping new data using supervised Isomap without re-building models from the scratch has been proposed. Two approaches for estimation of model\'s applicability domain are used in our study to our knowledge for the first time in chemoinformatics. The structural alerts responsible for the negative characteristics of pharmacological profile of chemical compounds has been found as a result of model interpretation.

Dementia is one of the most common neurological disorders among the elderly. Identifying those who are of high risk suffering dementia is important to the administration of early treatment in order to slow down the progression of dementia symptoms. However, to achieve accurate classification, significant amount of subject feature information are involved. Hence identification of demented subjects can be transformed into a pattern recognition problem with high-dimensional nonlinear datasets. In this paper, we introduce trace ratio linear discriminant analysis (TR-LDA) for dementia diagnosis. An improved ITR algorithm (iITR) is developed to solve the TR-LDA problem. This novel method can be integrated with advanced missing value imputation method and utilized for the analysis of the nonlinear datasets in many real-world medical diagnosis problems. Finally, extensive simulations are conducted to show the effectiveness of the proposed method. The results demonstrate that our method can achieve higher accuracies for identifying the demented patients than other state-of-art algorithms.

A long standing hypothesis in the neuroscience community is that the central nervous system (CNS) generates the muscle activities to accomplish movements by combining a relatively small number of stereotyped patterns of muscle activations, often referred to as \"muscle synergies.\" Different definitions of synergies have been given in the literature. The most well-known are those of synchronous, time-varying and temporal muscle synergies. Each one of them is based on a different mathematical model used to factor some EMG array recordings collected during the execution of variety of motor tasks into a well-determined spatial, temporal or spatio-temporal organization. This plurality of definitions and their separate application to complex tasks have so far complicated the comparison and interpretation of the results obtained across studies, and it has always remained unclear why and when one synergistic decomposition should be preferred to another one. By using well-understood motor tasks such as elbow flexions and extensions, we aimed in this study to clarify better what are the motor features characterized by each kind of decomposition and to assess whether, when and why one of them should be preferred to the others. We found that three temporal synergies, each one of them accounting for specific temporal phases of the movements could account for the majority of the data variation. Similar performances could be achieved by two synchronous synergies, encoding the agonist-antagonist nature of the two muscles considered, and by two time-varying muscle synergies, encoding each one a task-related feature of the elbow movements, specifically their direction. Our findings support the notion that each EMG decomposition provides a set of well-interpretable muscle synergies, identifying reduction of dimensionality in different aspects of the movements. Taken together, our findings suggest that all decompositions are not equivalent and may imply different neurophysiological substrates to be implemented.