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Higher-order and mixed discrete derivatives such as a novel graph-theoretical invariant for generating new molecular descriptors
ArticleAbstract: Background: Recently, some authors have defined new molecular descriptors (MDs) based on the use ofPalabras claves:Corticosteroid binding globulin, Derivative of molecular graph, Discrete derivative, Frequency hypermatrix, Graph Theory, Higher order of discrete derivative, Mixed discrete derivative, Molecular fragmentations, QSAR, steroidsAutores:César H. Zambrano, Fernando Javier Torres, Hurtado-Rodríguez E., Oscar Martínez Santiago, Pham-The H., Ugarriza M.E.O., Vivas-Reyes R., Yoan Martínez López, Yovani Marrero-PonceFuentes:googlescopusExploring proteasome inhibition using atomic weighted vector indices and machine learning approaches
ArticleAbstract: Ubiquitin–proteasome system (UPS) is a highly regulated mechanism of intracellular protein degradatiPalabras claves:AWV, deep learning, Descriptor, GA, ML, UpsAutores:Garit J., Gerardo M. Casañola-Martin, Oscar Martínez Santiago, Rasulev B., Rodríguez-González A.Y., Stephen Jones Barigye, Yoan Martínez LópezFuentes:scopusExploring the QSAR’s predictive truthfulness of the novel N-tuple discrete derivative indices on benchmark datasets
ArticleAbstract: Graph derivative indices (GDIs) have recently been defined over N-atoms (N = 2, 3 and 4) simultaneouPalabras claves:CARDD suite, DIVATI module, feature selection, free and open source software, genetic algorithm, Friedman test for multiple comparisons, graph derivative indices, Keysfinder framework, Molecular descriptors, multiple linear regression, QSAR model, TOMOCOMD systemAutores:Hurtado E., Orozco-Ugarriza M.E., Oscar Martínez Santiago, Ramos Y., Rivera-Borroto O.M., Treto-Suarez M.A., Vergara-Murillo F., Vivas-Reyes R., Yoan Martínez López, Yovani Marrero-PonceFuentes:scopusExtending graph (discrete) derivative descriptors to N-tuple atom-relations
ArticleAbstract: In the present manuscript, an extension of the previously defined Graph Derivative Indices (GDIs) isPalabras claves:Autores:Cabrera R.M., De León J.O.G., Martínez L.M.A., Pérez-Giménez F., Santiago O.M., Stephen Jones Barigye, Torrens F., Yoan Martínez López, Yovani Marrero-PonceFuentes:scopusEvent-based criteria in GT-STAF information indices: Theory, exploratory diversity analysis and QSPR applications
ArticleAbstract: Versatile event-based approaches for the definition of novel information theory-based indices (IFIs)Palabras claves:CLÚSTER ANALYSIS, conditional and joint entropy, Event, GT-STAF, magnitude criterion, QSPR, Shannon's, mutual, ToMoCoMD-CARDDAutores:Domenech R.G., Gálvez J., Santiago O.M., Stephen Jones Barigye, Torrens F., Yoan Martínez López, Yovani Marrero-PonceFuentes:scopusCellular estimation Gaussian algorithm for continuous domain
ArticleAbstract: Optimization algorithms are important in problems of pattern recognition and artificial intelligencePalabras claves:Cellular EDA, GAUSSIAN networks, Learning, Probabilistic graph modelAutores:Quintana J.M., Rodríguez-González A.Y., Stephen Jones Barigye, Yoan Martínez LópezFuentes:scopusCellular estimation bayesian algorithm for discrete optimization problems
ArticleAbstract: In this paper, a new Cellular Estimation Bayesian Algorithm for discrete optimization problems is prPalabras claves:Bayesian networks, Cellular EDAs, evolutionary algorithm, LearningAutores:Mahdi G.S.S., Quintana J.M., Rodríguez-González A.Y., Yoan Martínez LópezFuentes:scopusCellular estimation of distribution algorithm designed to solve the energy resource management problem under uncertainty
ArticleAbstract: The Energy Resource Management (ERM) can be modeled as a Mixed-Integer Non-Linear Problem whose aimPalabras claves:Energy resource management, Estimation of distribution algorithm, evolutionary algorithm, smart Grid, UNCERTAINTYAutores:Bethencourt Mayedo M., Lezama F., Quintana J.M., Rodríguez-González A.Y., Yoan Martínez LópezFuentes:scopusDiscrete derivatives for atom-pairs as a novel graph-theoretical invariant for generating new molecular descriptors: Orthogonality, interpretation and QSARs/QSPRs on benchmark databases
ArticleAbstract: This report presents a new mathematical method based on the concept of the derivative of a molecularPalabras claves:DIVATI, Event, Frequency matrix, Generalized incidence matrix, Genetic Algorithm, invariant, Molecular descriptors, QSPR, Sub-graph, ToMoCoMD-CARDDAutores:Millán-Cabrera R., Oscar Martínez Santiago, Pérez-Giménez F., Stephen Jones Barigye, Torrens F., Yoan Martínez López, Yovani Marrero-PonceFuentes:scopusCUMDANCAUChY-C1: A cellular EDA designed to solve the energy resource management problem under uncertainty
Conference ObjectAbstract: One step in the way to sustainable cities and society is the massive growth of electric vehicles andPalabras claves:cellular estimation distribution algorithms, Evolutionary computation, smart grids, uncertain environmentsAutores:Mayedo M.B., Morgado B., Moya A., Quintana J.M., Rodríguez-González A.Y., Yoan Martínez LópezFuentes:scopus