Eina per a la visualització de molècules

Aquest TFC consisteix a construir una eina que permet visualitzar molècules en aquest format de visualització. L'eina haurà de permetre navegar al voltant de la molècula i emprar tècniques de selecció que permetin identificar àtoms, calcular distàncies i angles de torsió. A més, s'haurà de poder definir un eix i sobre aquest eix generar una rotació i gravar-la en una pel·lícula (en el format que sigui més senzill).

Portafolio selection with skewness: a comparison of methods and a generalized two fund separation result

This contribution compares existing and newly developed techniques for geometrically representing mean-variances-kewness portfolio frontiers based on the rather widely adapted methodology of polynomial goal programming (PGP) on the one hand and the more recent approach based on the shortage function on the other hand. Moreover, we explain the working of these different methodologies in detail and provide graphical illustrations. Inspired by these illustrations, we prove a generalization of the well-known two fund separation theorem from traditionalmean-variance portfolio theory.

Choosing among techniques for quantifying single-case intervention effectiveness

If single case experimental designs are to be used to establish guidelines for evidence-based interventions in clinical and educational settings, numerical values that reflect treatment effect sizes are required. The present study compares four recently developed procedures for quantifying the magnitude of intervention effect using data with known characteristics. Monte Carlo methods were used to generate AB designs data with potential confounding variables (serial dependence, linear and curvilinear trend, and heteroscedasticity between phases) and two types of treatment effect (level and slope change). The results suggest that data features are important for choosing the appropriate procedure and, thus, inspecting the graphed data visually is a necessary initial stage. In the presence of serial dependence or a change in data variability, the Nonoverlap of All Pairs (NAP) and the Slope and Level Change (SLC) were the only techniques of the four examined that performed adequately. Introducing a data correction step in NAP renders it unaffected by linear trend, as is also the case for the Percentage of Nonoverlapping Corrected Data and SLC. The performance of these techniques indicates that professionals" judgments concerning treatment effectiveness can be readily complemented by both visual and statistical analyses. A flowchart to guide selection of techniques according to the data characteristics identified by visual inspection is provided.

Feature Selection, Ranking of Each Feature and Classification for the Diagnosis of Community Acquired Legionella Pneumonia

Diagnosis of community acquired legionella pneumonia (CALP) is currently performed by means of laboratory techniques which may delay diagnosis several hours. To determine whether ANN can categorize CALP and non-legionella community-acquired pneumonia (NLCAP) and be standard for use by clinicians, we prospectively studied 203 patients with community-acquired pneumonia (CAP) diagnosed by laboratory tests. Twenty one clinical and analytical variables were recorded to train a neural net with two classes (LCAP or NLCAP class). In this paper we deal with the problem of diagnosis, feature selection, and ranking of the features as a function of their classification importance, and the design of a classifier the criteria of maximizing the ROC (Receiving operating characteristics) area, which gives a good trade-off between true positives and false negatives. In order to guarantee the validity of the statistics; the train-validation-test databases were rotated by the jackknife technique, and a multistarting procedure was done in order to make the system insensitive to local maxima.

Feature selection for automatic analysis of emotional response based on nonlinear speech modeling suitable for diagnosis of Alzheimer׳s disease

Alzheimer׳s disease (AD) is the most common type of dementia among the elderly. This work is part of a larger study that aims to identify novel technologies and biomarkers or features for the early detection of AD and its degree of severity. The diagnosis is made by analyzing several biomarkers and conducting a variety of tests (although only a post-mortem examination of the patients’ brain tissue is considered to provide definitive confirmation). Non-invasive intelligent diagnosis techniques would be a very valuable diagnostic aid. This paper concerns the Automatic Analysis of Emotional Response (AAER) in spontaneous speech based on classical and new emotional speech features: Emotional Temperature (ET) and fractal dimension (FD). This is a pre-clinical study aiming to validate tests and biomarkers for future diagnostic use. The method has the great advantage of being non-invasive, low cost, and without any side effects. The AAER shows very promising results for the definition of features useful in the early diagnosis of AD.

Image registration techniques with multiresolution analysis in satellite oceanography

En aquest article es fa una descripció dels procediments realitzats per enregistrar dues imatges geomètricament, de forma automàtica, si es pren la primera com a imatge de referència. Es comparen els resultats obtinguts mitjançant tres mètodes. El primer mètode és el d’enregistrament clàssic en domini espacial maximitzant la correlació creuada (MCC)[1]. El segon mètode es basa en aplicar l’enregistrament MCC conjuntament amb un anàlisi multiescala a partir de transformades wavelet [2]. El tercer mètode és una variant de l’anterior que es situa a mig camí dels dos. Per cada un dels mètodes s’obté una estimació dels coeficients de la transformació que relaciona les dues imatges. A continuació es transforma per cada cas la segona imatge i es georeferencia respecte la primera. I per acabar es proposen unes mesures quantitatives que permeten discutir i comparar els resultats obtinguts amb cada mètode.

Single period Markowitz portfolio selection, performance gauging and duality: a variation on Luenberger's shortage function

Markowitz portfolio theory (1952) has induced research into the efficiency of portfolio management. This paper studies existing nonparametric efficiency measurement approaches for single period portfolio selection from a theoretical perspective and generalises currently used efficiency measures into the full mean-variance space. Therefore, we introduce the efficiency improvement possibility function (a variation on the shortage function), study its axiomatic properties in the context of Markowitz efficient frontier, and establish a link to the indirect mean-variance utility function. This framework allows distinguishing between portfolio efficiency and allocative efficiency. Furthermore, it permits retrieving information about the revealed risk aversion of investors. The efficiency improvement possibility function thus provides a more general framework for gauging the efficiency of portfolio management using nonparametric frontier envelopment methods based on quadratic optimisation.

Parametric and semiparametric estimation of sample selection models: an empirical application to the female labour force in Portugal

This comment corrects the errors in the estimation process that appear in Martins (2001). The first error is in the parametric probit estimation, as the previously presented results do not maximize the log-likelihood function. In the global maximum more variables become significant. As for the semiparametric estimation method, the kernel function used in Martins (2001) can take on both positive and negative values, which implies that the participation probability estimates may be outside the interval [0,1]. We have solved the problem by applying local smoothing in the kernel estimation, as suggested by Klein and Spady (1993).

I want you! An experiment studying the selection effect when assigning distributive power.

We study whether selection affects motivation. In our experiment subjects first answer a personality questionnaire. They then play a 3-person game. One of the three players decides between an outside option assigning him a positive amount, but leaving the two others empty-handed and allowing one of the other two players to distribute a pie. Treatments differ in the procedure by which distributive power is assigned: to a randomly determined or to a knowingly selected partner. Before making her decision the selecting player could consult the personality questionnaire of the other two players. Results show that knowingly selected players keep less for themselves than randomly selected ones and reward the selecting player more generously.

Self-selection consistent functions

This paper studies collective choice rules whose outcomes consist of a collection of simultaneous decisions, each one of which is the only concern of some group of individuals in society. The need for such rules arises in different contexts, including the establishment of jurisdictions, the location of multiple public facilities, or the election of representative committees. We define a notion of allocation consistency requiring that each partial aspect of the global decision taken by society as a whole should be ratified by the group of agents who are directly concerned with this particular aspect. We investigate the possibility of designing envy-free allocation consistent rules, we also explore whether such rules may also respect the Condorcet criterion.

Entry and market selection of firms: a laboratory study

We study competition in experimental markets in which two incumbents face entry by three other firms. Our treatments vary with respect to three factors: sequential vs. block or simultaneous entry, the cost functions of entrants and the amount of time during which incumbents are protected from entry. Before entry incumbents are able to collude in all cases. When all firms' costs are the same entry always leads consumer surplus and profits to their equilibrium levels. When entrants are more efficient than incumbents, entry leads consumer surplus to equilibrium. However, total profits remain below equilibrium, due to the fact that the inefficient incumbents produce too much and efficient entrants produce too little. Market behavior is satisfactory from the consumers' standpoint, but does not yield adequate signals to other potential entrants. These results are not affected by whether entry is simultaneous or sequential. The length of the incumbency phase does have some subtle effects.

Wealth constraints, skill prices or networks: what determines emigrant selection?

The productive characteristics of migrating individuals, emigrant selection, affect welfare. The empirical estimation of the degree of selection suffers from a lack of complete and nationally representative data. This paper uses a new and better dataset to address both issues: the ENET (Mexican Labor Survey), which identifies emigrants right before they leave and allows a direct comparison to non-migrants. This dataset presents a relevant dichotomy: it shows on average negative selection for Mexican emigrants to the United States for the period 2000-2004 together with positive selection in Mexican emigration out of rural Mexico to the United States in the same period. Three theories that could explain this dichotomy are tested. Whereas higher skill prices in Mexico than in the US are enough to explain negative selection in urban Mexico, its combination with network effects and wealth constraints is required to account for positive selection in rural Mexico.

New evidence on emigrant selection

This paper examines the extent to which Mexican emigrants to the United States are negatively selected, that is, have lower skills than individuals who remain in Mexico. Previous studies have been limited by the lack of nationally representative longitudinal data. This one uses a newly available household survey, which identifies emigrants before they leave and allows a direct comparison to non-migrants. I find that, on average, US bound Mexican emigrants from 2000 to 2004 earn a lower wage and have less schooling years than individuals who remain in Mexico, evidence of negative selection. This supports the original hypothesis of Borjas (AER, 1987) and argues against recent findings, notably those of Chiquiar and Hanson (JPE, 2005). The discrepancy with the latter is primarily due to an under-count of unskilled migrants in US sources and secondarily to the omission of unobservables in their methodology.