In an interaction between road users, the proximity and speed are two interdependent dimensions which can be captured by a type of multivariate distribution called Copula. Copula requires all marginal distribution functions to be known. However, finding the marginal distribution of the proximity dimension is challenging, as its histogram usually contains several peaks. We partition the outcome space in a way that extreme value theory can be used as a tool to approximate the target marginal distribution in the tail region. In traffic safety research, such approach has the following advantages:•The approach can approximate the distribution in the region in which the density is monotone.•Via copula and extreme value theory, it is possible to find the conditional distribution while the conditions are not present in the data set.
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http://dx.doi.org/10.1016/j.mex.2024.103017 | DOI Listing |
Educ Psychol Meas
January 2025
Faculty of Psychology and Educational Sciences, KU Leuven, Campus KULAK, Kortrijk, Belgium.
Multidimensional Item Response Theory (MIRT) is applied routinely in developing educational and psychological assessment tools, for instance, for exploring multidimensional structures of items using exploratory MIRT. A critical decision in exploratory MIRT analyses is the number of factors to retain. Unfortunately, the comparative properties of statistical methods and innovative Machine Learning (ML) methods for factor retention in exploratory MIRT analyses are still not clear.
View Article and Find Full Text PDFJ Chem Theory Comput
January 2025
Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States.
Exact exchange contributions included in density functional theory calculations have rendered excellent electronic structure results on both cold and extremely hot matter. In this work, we develop a mixed deterministic-stochastic resolution-of-the-identity compressed exchange (mRICE) method for efficient calculation of exact and hybrid electron exchange, suitable for applications alongside mixed stochastic-deterministic density functional theory. mRICE offers accurate calculations of the electronic structure at a largely reduced computation time compared to other compression algorithms, such as Lin's adaptive compressed exchange, for the warm dense matter.
View Article and Find Full Text PDFJ Cheminform
January 2025
PROMOCS Laboratory, Department of Chemistry and Chemical Technologies, University of Calabria, Arcavacata di Rende (CS), Italy.
Effective light-based cancer treatments, such as photodynamic therapy (PDT) and photoactivated chemotherapy (PACT), rely on compounds that are activated by light efficiently, and absorb within the therapeutic window (600-850 nm). Traditional prediction methods for these light absorption properties, including Time-Dependent Density Functional Theory (TDDFT), are often computationally intensive and time-consuming. In this study, we explore a machine learning (ML) approach to predict the light absorption in the region of the therapeutic window of platinum, iridium, ruthenium, and rhodium complexes, aiming at streamlining the screening of potential photoactivatable prodrugs.
View Article and Find Full Text PDFBMC Chem
January 2025
Energy Systems Engineering Department, Engineering Faculty, Adana Alparslan Türkeş Science and Technology University, 01250, Adana, Türkiye.
Although the antiallergic properties of compounds such as CAPE, Melatonin, Curcumin, and Vitamin C have been poorly discussed by experimental studies, the antiallergic properties of these famous molecules have never been discussed with calculations. The histamine-1 receptor (H1R) belongs to the family of rhodopsin-like G-protein-coupled receptors expressed in cells that mediate allergies and other pathophysiological diseases. In this study, pharmacological activities of FDA-approved second generation H1 antihistamines (Levocetirizine, desloratadine and fexofenadine) and molecules such as CAPE, Melatonin, Curcumin, Vitamin C, ADMET (Absorption, Distribution, Metabolism, Excretion, Toxicity) profiles, density functional theory (DFT), molecular docking, biological targets and activities were compared by calculating.
View Article and Find Full Text PDFJ Commun Disord
November 2024
Department of English Literature and Linguistics, Bar-Ilan University, Israel; Gonda Multidisciplinary Brain Research Center, Bar-Ilan University, Israel. Electronic address:
Introduction: Autism spectrum disorder (ASD) is characterized by impairments in social interactions, social communication, and repetitive and stereotyped patterns of behavior. Previous studies have reported mixed findings regarding the links between language (i.e.
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