Sparse modeling using orthogonal forward regression with PRESS statistic and regularization

The paper introduces an efficient construction algorithm for obtaining sparse linear-in-the-weights regression models based on an approach of directly optimizing model generalization capability. This is achieved by utilizing the delete-1 cross validation concept and the associated leave-one-out test error also known as the predicted residual sums of squares (PRESS) statistic, without resorting to any other validation data set for model evaluation in the model construction process. Computational efficiency is ensured using an orthogonal forward regression, but the algorithm incrementally minimizes the PRESS statistic instead of the usual sum of the squared training errors. A local regularization method can naturally be incorporated into the model selection procedure to further enforce model sparsity. The proposed algorithm is fully automatic, and the user is not required to specify any criterion to terminate the model construction procedure. Comparisons with some of the existing state-of-art modeling methods are given, and several examples are included to demonstrate the ability of the proposed algorithm to effectively construct sparse models that generalize well.

Transformed generalized linear models

The estimation of data transformation is very useful to yield response variables satisfying closely a normal linear model, Generalized linear models enable the fitting of models to a wide range of data types. These models are based on exponential dispersion models. We propose a new class of transformed generalized linear models to extend the Box and Cox models and the generalized linear models. We use the generalized linear model framework to fit these models and discuss maximum likelihood estimation and inference. We give a simple formula to estimate the parameter that index the transformation of the response variable for a subclass of models. We also give a simple formula to estimate the rth moment of the original dependent variable. We explore the possibility of using these models to time series data to extend the generalized autoregressive moving average models discussed by Benjamin er al. [Generalized autoregressive moving average models. J. Amer. Statist. Assoc. 98, 214-223]. The usefulness of these models is illustrated in a Simulation study and in applications to three real data sets. (C) 2009 Elsevier B.V. All rights reserved.

Aplicação de técnicas de aprendizado de máquina no reconhecimento de classes estruturais de proteínas

Nowadays, classifying proteins in structural classes, which concerns the inference of patterns in their 3D conformation, is one of the most important open problems in Molecular Biology. The main reason for this is that the function of a protein is intrinsically related to its spatial conformation. However, such conformations are very difficult to be obtained experimentally in laboratory. Thus, this problem has drawn the attention of many researchers in Bioinformatics. Considering the great difference between the number of protein sequences already known and the number of three-dimensional structures determined experimentally, the demand of automated techniques for structural classification of proteins is very high. In this context, computational tools, especially Machine Learning (ML) techniques, have become essential to deal with this problem. In this work, ML techniques are used in the recognition of protein structural classes: Decision Trees, k-Nearest Neighbor, Naive Bayes, Support Vector Machine and Neural Networks. These methods have been chosen because they represent different paradigms of learning and have been widely used in the Bioinfornmatics literature. Aiming to obtain an improvment in the performance of these techniques (individual classifiers), homogeneous (Bagging and Boosting) and heterogeneous (Voting, Stacking and StackingC) multiclassification systems are used. Moreover, since the protein database used in this work presents the problem of imbalanced classes, artificial techniques for class balance (Undersampling Random, Tomek Links, CNN, NCL and OSS) are used to minimize such a problem. In order to evaluate the ML methods, a cross-validation procedure is applied, where the accuracy of the classifiers is measured using the mean of classification error rate, on independent test sets. These means are compared, two by two, by the hypothesis test aiming to evaluate if there is, statistically, a significant difference between them. With respect to the results obtained with the individual classifiers, Support Vector Machine presented the best accuracy. In terms of the multi-classification systems (homogeneous and heterogeneous), they showed, in general, a superior or similar performance when compared to the one achieved by the individual classifiers used - especially Boosting with Decision Tree and the StackingC with Linear Regression as meta classifier. The Voting method, despite of its simplicity, has shown to be adequate for solving the problem presented in this work. The techniques for class balance, on the other hand, have not produced a significant improvement in the global classification error. Nevertheless, the use of such techniques did improve the classification error for the minority class. In this context, the NCL technique has shown to be more appropriated

Generalização de um modelo linear de impedância eletroquímica

Em geral, a função de um modelo de impedância para processos de eletrodo simples é deduzida de um modelo elétrico equivalente, denominado circuito de Randles. Neste trabalho estudou-se a generalização dessa função, mediante a introdução de um parâmetro não-elétrico, relacionado com a flexibilidade do ângulo de fase e da magnitude. A função foi ajustada às medidas experimentais de impedância obtidas de um sistema constituído de uma liga Ti-10%Al (m/m) em solução de cloreto de sódio 0,9%, variando-se a amplitude de perturbação. Verificou-se que a função generalizada foi adequada para descrever a impedância do sistema analisado, reduzindo as distorções entre a curva experimental e a curva teórica. Além disso, os melhores resultados foram obtidos para sinais de perturbação do sistema com amplitude igual a 10 mV.

On the limit cycles of a class of piecewise linear differential systems in R-4 with two zones

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Análise genética de resistência ao Rhipicephalus (Boophilus) microplus em bovinos cruzados Hereford x Nelore

Pós-graduação em Genética e Melhoramento Animal - FCAV

Index Tracking Using Data-Mining Techniques and Mixed-Binary Linear Programming

Index tracking has become one of the most common strategies in asset management. The index-tracking problem consists of constructing a portfolio that replicates the future performance of an index by including only a subset of the index constituents in the portfolio. Finding the most representative subset is challenging when the number of stocks in the index is large. We introduce a new three-stage approach that at first identifies promising subsets by employing data-mining techniques, then determines the stock weights in the subsets using mixed-binary linear programming, and finally evaluates the subsets based on cross validation. The best subset is returned as the tracking portfolio. Our approach outperforms state-of-the-art methods in terms of out-of-sample performance and running times.

Secchi depth maps for the Baltic Sea, 2003-2012, with links to GeoTIFs

Secchi depth is a measure of water transparency. In the Baltic Sea region, Secchi depth maps are used to assess eutrophication and as input for habitat models. Due to their spatial and temporal coverage, satellite data would be the most suitable data source for such maps. But the Baltic Sea's optical properties are so different from the open ocean that globally calibrated standard models suffer from large errors. Regional predictive models that take the Baltic Sea's special optical properties into account are thus needed. This paper tests how accurately generalized linear models (GLMs) and generalized additive models (GAMs) with MODIS/Aqua and auxiliary data as inputs can predict Secchi depth at a regional scale. It uses cross-validation to test the prediction accuracy of hundreds of GAMs and GLMs with up to 5 input variables. A GAM with 3 input variables (chlorophyll a, remote sensing reflectance at 678 nm, and long-term mean salinity) made the most accurate predictions. Tested against field observations not used for model selection and calibration, the best model's mean absolute error (MAE) for daily predictions was 1.07 m (22%), more than 50% lower than for other publicly available Baltic Sea Secchi depth maps. The MAE for predicting monthly averages was 0.86 m (15%). Thus, the proposed model selection process was able to find a regional model with good prediction accuracy. It could be useful to find predictive models for environmental variables other than Secchi depth, using data from other satellite sensors, and for other regions where non-standard remote sensing models are needed for prediction and mapping. Annual and monthly mean Secchi depth maps for 2003-2012 come with this paper as Supplementary materials.

Energy/power consumption model for an embedded processor board

This dissertation, whose research has been conducted at the Group of Electronic and Microelectronic Design (GDEM) within the framework of the project Power Consumption Control in Multimedia Terminals (PCCMUTE), focuses on the development of an energy estimation model for the battery-powered embedded processor board. The main objectives and contributions of the work are summarized as follows: A model is proposed to obtain the accurate energy estimation results based on the linear correlation between the performance monitoring counters (PMCs) and energy consumption. the uniqueness of the appropriate PMCs for each different system, the modeling methodology is improved to obtain stable accuracies with slight variations among multiple scenarios and to be repeatable in other systems. It includes two steps: the former, the PMC-filter, to identify the most proper set among the available PMCs of a system and the latter, the k-fold cross validation method, to avoid the bias during the model training stage. The methodology is implemented on a commercial embedded board running the 2.6.34 Linux kernel and the PAPI, a cross-platform interface to configure and access PMCs. The results show that the methodology is able to keep a good stability in different scenarios and provide robust estimation results with the average relative error being less than 5%. Este trabajo fin de máster, cuya investigación se ha desarrollado en el Grupo de Diseño Electrónico y Microelectrónico (GDEM) en el marco del proyecto PccMuTe, se centra en el desarrollo de un modelo de estimación de energía para un sistema empotrado alimentado por batería. Los objetivos principales y las contribuciones de esta tesis se resumen como sigue: Se propone un modelo para obtener estimaciones precisas del consumo de energía de un sistema empotrado. El modelo se basa en la correlación lineal entre los valores de los contadores de prestaciones y el consumo de energía. Considerando la particularidad de los contadores de prestaciones en cada sistema, la metodología de modelado se ha mejorado para obtener precisiones estables, con ligeras variaciones entre escenarios múltiples y para replicar los resultados en diferentes sistemas. La metodología incluye dos etapas: la primera, filtrado-PMC, que consiste en identificar el conjunto más apropiado de contadores de prestaciones de entre los disponibles en un sistema y la segunda, el método de validación cruzada de K iteraciones, cuyo fin es evitar los sesgos durante la fase de entrenamiento. La metodología se implementa en un sistema empotrado que ejecuta el kernel 2.6.34 de Linux y PAPI, un interfaz multiplataforma para configurar y acceder a los contadores. Los resultados muestran que esta metodología consigue una buena estabilidad en diferentes escenarios y proporciona unos resultados robustos de estimación con un error medio relativo inferior al 5%.

Adaptive neuro-fuzzy inference systems (ANFIS) for supervised classification of competence in MIS based on psychomotor skills

INTRODUCTION: Objective assessment of motor skills has become an important challenge in minimally invasive surgery (MIS) training.Currently, there is no gold standard defining and determining the residents' surgical competence.To aid in the decision process, we analyze the validity of a supervised classifier to determine the degree of MIS competence based on assessment of psychomotor skills METHODOLOGY: The ANFIS is trained to classify performance in a box trainer peg transfer task performed by two groups (expert/non expert). There were 42 participants included in the study: the non-expert group consisted of 16 medical students and 8 residents (< 10 MIS procedures performed), whereas the expert group consisted of 14 residents (> 10 MIS procedures performed) and 4 experienced surgeons. Instrument movements were captured by means of the Endoscopic Video Analysis (EVA) tracking system. Nine motion analysis parameters (MAPs) were analyzed, including time, path length, depth, average speed, average acceleration, economy of area, economy of volume, idle time and motion smoothness. Data reduction was performed by means of principal component analysis, and then used to train the ANFIS net. Performance was measured by leave one out cross validation. RESULTS: The ANFIS presented an accuracy of 80.95%, where 13 experts and 21 non-experts were correctly classified. Total root mean square error was 0.88, while the area under the classifiers' ROC curve (AUC) was measured at 0.81. DISCUSSION: We have shown the usefulness of ANFIS for classification of MIS competence in a simple box trainer exercise. The main advantage of using ANFIS resides in its continuous output, which allows fine discrimination of surgical competence. There are, however, challenges that must be taken into account when considering use of ANFIS (e.g. training time, architecture modeling). Despite this, we have shown discriminative power of ANFIS for a low-difficulty box trainer task, regardless of the individual significances between MAPs. Future studies are required to confirm the findings, inclusion of new tasks, conditions and sample population.

Statistical models for short-term wind power ramp forecasting

La predicción de energía eólica ha desempeñado en la última década un papel fundamental en el aprovechamiento de este recurso renovable, ya que permite reducir el impacto que tiene la naturaleza fluctuante del viento en la actividad de diversos agentes implicados en su integración, tales como el operador del sistema o los agentes del mercado eléctrico. Los altos niveles de penetración eólica alcanzados recientemente por algunos países han puesto de manifiesto la necesidad de mejorar las predicciones durante eventos en los que se experimenta una variación importante de la potencia generada por un parque o un conjunto de ellos en un tiempo relativamente corto (del orden de unas pocas horas). Estos eventos, conocidos como rampas, no tienen una única causa, ya que pueden estar motivados por procesos meteorológicos que se dan en muy diferentes escalas espacio-temporales, desde el paso de grandes frentes en la macroescala a procesos convectivos locales como tormentas. Además, el propio proceso de conversión del viento en energía eléctrica juega un papel relevante en la ocurrencia de rampas debido, entre otros factores, a la relación no lineal que impone la curva de potencia del aerogenerador, la desalineación de la máquina con respecto al viento y la interacción aerodinámica entre aerogeneradores. En este trabajo se aborda la aplicación de modelos estadísticos a la predicción de rampas a muy corto plazo. Además, se investiga la relación de este tipo de eventos con procesos atmosféricos en la macroescala. Los modelos se emplean para generar predicciones de punto a partir del modelado estocástico de una serie temporal de potencia generada por un parque eólico. Los horizontes de predicción considerados van de una a seis horas. Como primer paso, se ha elaborado una metodología para caracterizar rampas en series temporales. La denominada función-rampa está basada en la transformada wavelet y proporciona un índice en cada paso temporal. Este índice caracteriza la intensidad de rampa en base a los gradientes de potencia experimentados en un rango determinado de escalas temporales. Se han implementado tres tipos de modelos predictivos de cara a evaluar el papel que juega la complejidad de un modelo en su desempeño: modelos lineales autorregresivos (AR), modelos de coeficientes variables (VCMs) y modelos basado en redes neuronales (ANNs). Los modelos se han entrenado en base a la minimización del error cuadrático medio y la configuración de cada uno de ellos se ha determinado mediante validación cruzada. De cara a analizar la contribución del estado macroescalar de la atmósfera en la predicción de rampas, se ha propuesto una metodología que permite extraer, a partir de las salidas de modelos meteorológicos, información relevante para explicar la ocurrencia de estos eventos. La metodología se basa en el análisis de componentes principales (PCA) para la síntesis de la datos de la atmósfera y en el uso de la información mutua (MI) para estimar la dependencia no lineal entre dos señales. Esta metodología se ha aplicado a datos de reanálisis generados con un modelo de circulación general (GCM) de cara a generar variables exógenas que posteriormente se han introducido en los modelos predictivos. Los casos de estudio considerados corresponden a dos parques eólicos ubicados en España. Los resultados muestran que el modelado de la serie de potencias permitió una mejora notable con respecto al modelo predictivo de referencia (la persistencia) y que al añadir información de la macroescala se obtuvieron mejoras adicionales del mismo orden. Estas mejoras resultaron mayores para el caso de rampas de bajada. Los resultados también indican distintos grados de conexión entre la macroescala y la ocurrencia de rampas en los dos parques considerados. Abstract One of the main drawbacks of wind energy is that it exhibits intermittent generation greatly depending on environmental conditions. Wind power forecasting has proven to be an effective tool for facilitating wind power integration from both the technical and the economical perspective. Indeed, system operators and energy traders benefit from the use of forecasting techniques, because the reduction of the inherent uncertainty of wind power allows them the adoption of optimal decisions. Wind power integration imposes new challenges as higher wind penetration levels are attained. Wind power ramp forecasting is an example of such a recent topic of interest. The term ramp makes reference to a large and rapid variation (1-4 hours) observed in the wind power output of a wind farm or portfolio. Ramp events can be motivated by a broad number of meteorological processes that occur at different time/spatial scales, from the passage of large-scale frontal systems to local processes such as thunderstorms and thermally-driven flows. Ramp events may also be conditioned by features related to the wind-to-power conversion process, such as yaw misalignment, the wind turbine shut-down and the aerodynamic interaction between wind turbines of a wind farm (wake effect). This work is devoted to wind power ramp forecasting, with special focus on the connection between the global scale and ramp events observed at the wind farm level. The framework of this study is the point-forecasting approach. Time series based models were implemented for very short-term prediction, this being characterised by prediction horizons up to six hours ahead. As a first step, a methodology to characterise ramps within a wind power time series was proposed. The so-called ramp function is based on the wavelet transform and it provides a continuous index related to the ramp intensity at each time step. The underlying idea is that ramps are characterised by high power output gradients evaluated under different time scales. A number of state-of-the-art time series based models were considered, namely linear autoregressive (AR) models, varying-coefficient models (VCMs) and artificial neural networks (ANNs). This allowed us to gain insights into how the complexity of the model contributes to the accuracy of the wind power time series modelling. The models were trained in base of a mean squared error criterion and the final set-up of each model was determined through cross-validation techniques. In order to investigate the contribution of the global scale into wind power ramp forecasting, a methodological proposal to identify features in atmospheric raw data that are relevant for explaining wind power ramp events was presented. The proposed methodology is based on two techniques: principal component analysis (PCA) for atmospheric data compression and mutual information (MI) for assessing non-linear dependence between variables. The methodology was applied to reanalysis data generated with a general circulation model (GCM). This allowed for the elaboration of explanatory variables meaningful for ramp forecasting that were utilized as exogenous variables by the forecasting models. The study covered two wind farms located in Spain. All the models outperformed the reference model (the persistence) during both ramp and non-ramp situations. Adding atmospheric information had a noticeable impact on the forecasting performance, specially during ramp-down events. Results also suggested different levels of connection between the ramp occurrence at the wind farm level and the global scale.

Supervised classification of minimally invasive surgery psychomotor competence based on instruments motion analysis

Background Objective assessment of psychomotor skills has become an important challenge in the training of minimally invasive surgical (MIS) techniques. Currently, no gold standard defining surgical competence exists for classifying residents according to their surgical skills. Supervised classification has been proposed as a means for objectively establishing competence thresholds in psychomotor skills evaluation. This report presents a study comparing three classification methods for establishing their validity in a set of tasks for basic skills’ assessment. Methods Linear discriminant analysis (LDA), support vector machines (SVM), and adaptive neuro-fuzzy inference systems (ANFIS) were used. A total of 42 participants, divided into an experienced group (4 expert surgeons and 14 residents with >10 laparoscopic surgeries performed) and a nonexperienced group (16 students and 8 residents with <10 laparoscopic surgeries performed), performed three box trainer tasks validated for assessment of MIS psychomotor skills. Instrument movements were captured using the TrEndo tracking system, and nine motion analysis parameters (MAPs) were analyzed. The performance of the classifiers was measured by leave-one-out cross-validation using the scores obtained by the participants. Results The mean accuracy performances of the classifiers were 71 % (LDA), 78.2 % (SVM), and 71.7 % (ANFIS). No statistically significant differences in the performance were identified between the classifiers. Conclusions The three proposed classifiers showed good performance in the discrimination of skills, especially when information from all MAPs and tasks combined were considered. A correlation between the surgeons’ previous experience and their execution of the tasks could be ascertained from results. However, misclassifications across all the classifiers could imply the existence of other factors influencing psychomotor competence.

Neural network enhanced self tuning adaptive control application for non-linear control of dynamic systems

The main theme of research of this project concerns the study of neutral networks to control uncertain and non-linear control systems. This involves the control of continuous time, discrete time, hybrid and stochastic systems with input, state or output constraints by ensuring good performances. A great part of this project is devoted to the opening of frontiers between several mathematical and engineering approaches in order to tackle complex but very common non-linear control problems. The objectives are: 1. Design and develop procedures for neutral network enhanced self-tuning adaptive non-linear control systems; 2. To design, as a general procedure, neural network generalised minimum variance self-tuning controller for non-linear dynamic plants (Integration of neural network mapping with generalised minimum variance self-tuning controller strategies); 3. To develop a software package to evaluate control system performances using Matlab, Simulink and Neural Network toolbox. An adaptive control algorithm utilising a recurrent network as a model of a partial unknown non-linear plant with unmeasurable state is proposed. Appropriately, it appears that structured recurrent neural networks can provide conveniently parameterised dynamic models for many non-linear systems for use in adaptive control. Properties of static neural networks, which enabled successful design of stable adaptive control in the state feedback case, are also identified. A survey of the existing results is presented which puts them in a systematic framework showing their relation to classical self-tuning adaptive control application of neural control to a SISO/MIMO control. Simulation results demonstrate that the self-tuning design methods may be practically applicable to a reasonably large class of unknown linear and non-linear dynamic control systems.

Predicting class I major histocompatibility complex (MHC) binders using multivariate statistics:comparison of discriminant analysis and multiple linear regression

The accurate in silico identification of T-cell epitopes is a critical step in the development of peptide-based vaccines, reagents, and diagnostics. It has a direct impact on the success of subsequent experimental work. Epitopes arise as a consequence of complex proteolytic processing within the cell. Prior to being recognized by T cells, an epitope is presented on the cell surface as a complex with a major histocompatibility complex (MHC) protein. A prerequisite therefore for T-cell recognition is that an epitope is also a good MHC binder. Thus, T-cell epitope prediction overlaps strongly with the prediction of MHC binding. In the present study, we compare discriminant analysis and multiple linear regression as algorithmic engines for the definition of quantitative matrices for binding affinity prediction. We apply these methods to peptides which bind the well-studied human MHC allele HLA-A*0201. A matrix which results from combining results of the two methods proved powerfully predictive under cross-validation. The new matrix was also tested on an external set of 160 binders to HLA-A*0201; it was able to recognize 135 (84%) of them.

Development, validation and uncertainty analysis of quantitative structure and activity relationship models for Log P of disinfection by -products

Hydrophobicity as measured by Log P is an important molecular property related to toxicity and carcinogenicity. With increasing public health concerns for the effects of Disinfection By-Products (DBPs), there are considerable benefits in developing Quantitative Structure and Activity Relationship (QSAR) models capable of accurately predicting Log P. In this research, Log P values of 173 DBP compounds in 6 functional classes were used to develop QSAR models, by applying 3 molecular descriptors, namely, Energy of the Lowest Unoccupied Molecular Orbital (ELUMO), Number of Chlorine (NCl) and Number of Carbon (NC) by Multiple Linear Regression (MLR) analysis. The QSAR models developed were validated based on the Organization for Economic Co-operation and Development (OECD) principles. The model Applicability Domain (AD) and mechanistic interpretation were explored. Considering the very complex nature of DBPs, the established QSAR models performed very well with respect to goodness-of-fit, robustness and predictability. The predicted values of Log P of DBPs by the QSAR models were found to be significant with a correlation coefficient R2 from 81% to 98%. The Leverage Approach by Williams Plot was applied to detect and remove outliers, consequently increasing R 2 by approximately 2% to 13% for different DBP classes. The developed QSAR models were statistically validated for their predictive power by the Leave-One-Out (LOO) and Leave-Many-Out (LMO) cross validation methods. Finally, Monte Carlo simulation was used to assess the variations and inherent uncertainties in the QSAR models of Log P and determine the most influential parameters in connection with Log P prediction. The developed QSAR models in this dissertation will have a broad applicability domain because the research data set covered six out of eight common DBP classes, including halogenated alkane, halogenated alkene, halogenated aromatic, halogenated aldehyde, halogenated ketone, and halogenated carboxylic acid, which have been brought to the attention of regulatory agencies in recent years. Furthermore, the QSAR models are suitable to be used for prediction of similar DBP compounds within the same applicability domain. The selection and integration of various methodologies developed in this research may also benefit future research in similar fields.