Search results for "basis"
showing 10 items of 760 documents
Semisupervised Kernel Feature Extraction for Remote Sensing Image Analysis
2014
This paper presents a novel semisupervised kernel partial least squares (KPLS) algorithm for nonlinear feature extraction to tackle both land-cover classification and biophysical parameter retrieval problems. The proposed method finds projections of the original input data that align with the target variable (labels) and incorporates the wealth of unlabeled information to deal with low-sized or underrepresented data sets. The method relies on combining two kernel functions: the standard radial-basis-function kernel based on labeled information and a generative, i.e., probabilistic, kernel directly learned by clustering the data many times and at different scales across the data manifold. Th…
A family of kernel anomaly change detectors
2014
This paper introduces the nonlinear extension of the anomaly change detection algorithms in [1] based on the theory of reproducing kernels. The presented methods generalize their linear counterparts, under both the Gaussian and elliptically-contoured assumptions, and produce both improved detection accuracies and reduced false alarm rates. We study the Gaussianity of the data in Hilbert spaces with kernel dependence estimates, provide low-rank kernel versions to cope with the high computational cost of the methods, and give prescriptions about the selection of the kernel functions and their parameters. We illustrate the performance of the introduced kernel methods in both pervasive and anom…
Influence of Innovative Processing on γ-Aminobutyric Acid (GABA) Contents in Plant Food Materials
2017
Over the last several decades, γ-aminobutyric acid (GABA) has attracted much attention due to its diverse physiological implications in plants, animals, and microorganisms. GABA naturally occurs in plant materials and its concentrations may vary considerably, from traces up to μmol/g (dry basis) depending on plant matrix, germination stage, and processing conditions, among other factors. However, due to its important biological activities, considerable interest has been shown by both food and pharmaceutical industries to improve its concentration in plants. Natural and conventional treatments such as mechanical and cold stimulation, anoxia, germination, enzyme treatment, adding exogenous gl…
Semi-Supervised Remote Sensing Image Classification based on Clustering and the Mean Map Kernel
2008
This paper presents a semi-supervised classifier based on the combination of the expectation-maximization (EM) algorithm for Gaussian mixture models (GMM) and the mean map kernel. The proposed method uses the most reliable samples in terms of maximum likelihood to compute a kernel function that accurately reflects the similarity between clusters in the kernel space. The proposed method improves classification accuracy in situations where the available labeled information does not properly describe the classes in the test image.
On the calculation of derived variables in the analysis of multivariate responses
1992
AbstractThe multivariate regression of a p × 1 vector Y of random variables on a q × 1 vector X of explanatory variables is considered. It is assumed that linear transformations of the components of Y can be the basis for useful interpretation whereas the components of X have strong individual identity. When p ≥ q a transformation is found to a new q × 1 vector of responses Y∗ such that in the multiple regression of, say, Y1∗ on X, only the coefficient of X1 is nonzero, i.e. such that Y1∗ is conditionally independent of X2, …, Xq, given X1. Some associated inferential procedures are sketched. An illustrative example is described in which the resulting transformation has aided interpretation.
A theoretical study of neutral and reduced tetracyano-p-quinodimethane (TCNQ)
2004
Abstract The molecular structure of neutral, anionic, and dianionic tetracyano- p -quinodimethane (TCNQ), as well as the electron affinity of TCNQ, have been studied with HF, MP2, and different density functional theory (DFT) procedures. The optimized geometries compare well with the available experimental data, although the C N bond distance is not correctly described at the MP2 level. The calculated parameters are rather insensitive to the basis set employed, and the addition of diffuse functions does not yield significant changes. When the extra electrons are added, the central ring of TCNQ progressively becomes more aromatic. Compared with the CCSD(T) estimate, the value of the adiabati…
Restricted and complete-active-space multiconfiguration linear response calculations of the polarizability of formamide and urea
1991
Abstract Using the polarized basis sets of Sadlej, we have carried out multiconfiguration linear response (MCLR) calculations of static and dynamic polarizabilities of water, carbon dioxide, formamide and urea. It is found that the polarized basis sets give a good description of the polarizabilities. The uncorrelates (self-consistent field) polarizabilities are in general 10% or more lower than the experimental values. The correlation as introduced in the complete-active-space (CAS) and restricted-active-space (RAS) MCLR calculations recovers the major part of this deviation.
Counterion influence on the N–I–N halogen bond
2015
A detailed investigation of the influence of counterions on the [N–I–N]+ halogen bond in solution, in the solid state and in silico is presented. Translational diffusion coefficients indicate close attachment of counterions to the cationic, three-center halogen bond in dichloromethane solution. Isotopic perturbation of equilibrium NMR studies performed on isotopologue mixtures of regioselectively deuterated and nondeuterated analogues of the model system showed that the counterion is incapable of altering the symmetry of the [N–I–N]+ halogen bond. This symmetry remains even in the presence of an unfavorable geometric restraint. A high preference for the symmetric geometry was found also in …
Comparison of spin density calculation methods for various alkyl-substituted 9,10-anthraquinone anion radicals in the solution phase
1996
EPR and ENDOR spectra were recorded for 2-methyl-9,10-anthraquinone (2-methylAQ), 2-ethylAQ, 2-tertbutylAQ and 2,3-dimethylAQ anion radicals in the solution phase. The EPR spectra were simulated with the help of ENDOR data. The experimental isotropic hyperfine coupling constants (IHFCs) were compared with calculated values from semi-empirical INDO, spin-restricted AM1/CI and B3PW91 density-functional methods. The best computational methods for the IHFCs were the semi-empirical AM1/CI method and the B3PW91 density-functional method with a large basis set.
Basic kinetic model for the reaction yielding linear polyurethanes. II
1995
On the basis of the gradual polyaddition kinetic model developed earlier, an attempt was made to provide a generalized mathematical model for the set of reactions yielding linear polyurethanes. The model is a system of first-order ordinary differential equations. It was assumed at the present stage of this model that the rate constants for the reaction considered do not change. The model developed was then solved numerically. Average molecular weight of the polymer and composition data for oligomers were calculated for a constant volume batch reactor and varied process parameters. The GPC method, which was tested for model urethane oligomers, was employed to verify the model developed. The …