Search results for "Data type"

Accurate Treatment of Large Supramolecular Complexes by Double-Hybrid Density Functionals Coupled with Nonlocal van der Waals Corrections.

2015

In this work, we present a thorough assessment of the performance of some representative double-hybrid density functionals (revPBE0-DH-NL and B2PLYP-NL) as well as their parent hybrid and GGA counterparts, in combination with the most modern version of the nonlocal (NL) van der Waals correction to describe very large weakly interacting molecular systems dominated by noncovalent interactions. Prior to the assessment, an accurate and homogeneous set of reference interaction energies was computed for the supramolecular complexes constituting the L7 and S12L data sets by using the novel, precise, and efficient DLPNO-CCSD(T) method at the complete basis set limit (CBS). The correction of the bas…

Enhancing dynamic graphical analysis with the Lisp-Stat language and the ViSta statistical program

2005

Presented is a sample of computerized methods aimed at multidimensional scaling and psychometric item analysis that offer a dynamic graphical interface to execute analyses and help visualize the results. These methods show how the Lisp-Stat programming language and the ViSta statistical program can be jointly applied to develop powerful computer applications that enhance dynamic graphical analysis methods. The feasibility of this combined strategy relies on two main features: (1) The programming architecture of ViSta enables users to add new statistical methods as plug-ins, which are integrated into the program environment and can make use of all the functions already available in ViSta (e.…

Chemistry Explained by Topology: An Alternative Approach

2011

Molecular topology can be considered an application of graph theory in which the molecular structure is characterized through a set of graph-theoretical descriptors called topological indices. Molecular topology has found applications in many different fields, particularly in biology, chemistry, and pharmacology. The first topological index was introduced by H. Wiener in 1947 [1]. Although its very first application was the prediction of the boiling points of the alkanes, the Wiener index has demonstrated since then a predictive capability far beyond that. Along with the Wiener index, in this paper we focus on a few pioneering topological indices, just to illustrate the connection between p…

Consistency Analysis of Genome-Scale Models of Bacterial Metabolism: A Metamodel Approach.

2015

Genome-scale metabolic models usually contain inconsistencies that manifest as blocked reactions and gap metabolites. With the purpose to detect recurrent inconsistencies in metabolic models, a large-scale analysis was performed using a previously published dataset of 130 genome-scale models. The results showed that a large number of reactions (~22%) are blocked in all the models where they are present. To unravel the nature of such inconsistencies a metamodel was construed by joining the 130 models in a single network. This metamodel was manually curated using the unconnected modules approach, and then, it was used as a reference network to perform a gap-filling on each individual genome-s…

2021

Data collected in criminal investigations may suffer from issues like: (i) incompleteness, due to the covert nature of criminal organizations; (ii) incorrectness, caused by either unintentional data collection errors or intentional deception by criminals; (iii) inconsistency, when the same information is collected into law enforcement databases multiple times, or in different formats. In this paper we analyze nine real criminal networks of different nature (i.e., Mafia networks, criminal street gangs and terrorist organizations) in order to quantify the impact of incomplete data, and to determine which network type is most affected by it. The networks are firstly pruned using two specific m…

Predictability and prediction of lowest observed adverse effect levels in a structurally heterogeneous set of chemicals

2005

A database of chronic lowest observed adverse effect levels (LOAELs) for 234 compounds, previously compiled from different sources (Toxicology Letters79, 131-143 (1995)), was modelled using graph theoretical descriptors. This study reveals that data are not homogeneous. Only those data originating from the U.S. Environmental Protection Agency (EPA) reports could be well modelled by multilinear regression (MLR) and linear discriminant analysis (LDA). In contrast, data available from the specific procedures of the National Toxicology Program (NTP) database introduced noise and did not render good models either alone, or in combination with the EPA data.

KIND-DAMA: A modular middleware for Kinect-like device data management

2017

Summary In the last decades, we have witnessed a growing interest toward touchless gestural user interfaces. Among other reasons, this is due to the large availability of different low-cost gesture acquisition hardware (the so-called “Kinect-like devices”). As a consequence, there is a growing need for solutions that allow to easily integrate such devices within actual systems. In this paper, we present KIND-DAMA, an open and modular middleware that helps in the development of interactive applications based on gestural input. We first review the existing middlewares for gestural data management. Then, we describe the proposed architecture and compare its features against the existing simila…

On Internet of Things Programming Models

2016

In this paper, we present the review of existing and proposed programming models for Internet of Things (IoT) applications. The requests by the economy and the development of computer technologies (e.g., cloud-based models) have led to an increase in large-scale projects in the IoT area. The large-scale IoT systems should be able to integrate diverse types of IoT devices and support big data analytics. And, of course, they should be developed and updated at a reasonable cost and within a reasonable time. Due to the complexity, scale, and diversity of IoT systems, programming for IoT applications is a great challenge. And this challenge requires programming models and development systems at …

Analysis of tear protein patterns by a neural network as a diagnostical tool for the detection of dry eyes

1999

The electrophoretic patterns of tears from patients with dry-eye disease (n = 43) and from healthy subjects (n = 17) were analyzed by means of multivariate statistical methods and an artificial neural network (ANN), following sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE). From each electrophoretic pattern a data set was created, randomly divided into test (unknown samples) and training patterns (known samples), with ANN training by one of these sets. After training, the performance of the ANN was checked by presenting the test data set to the ANN. Furthermore, the data was classified using multivariate analysis of discriminance. The groups were significantly different…

Empirical Orthogonal Function and Functional Data Analysis Procedures to Impute Long Gaps in Environmental Data

2016

Air pollution data sets are usually spatio-temporal multivariate data related to time series of different pollutants recorded by a monitoring network. To improve the estimate of functional data when missing values, and mainly long gaps, are present in the original data set, some procedures are here proposed considering jointly Functional Data Analysis and Empirical Orthogonal Function approaches. In order to compare and validate the proposed procedures, a simulation plan is carried out and some performance indicators are computed. The obtained results show that one of the proposed procedures works better than the others, providing a better reconstruction especially in presence of long gaps.