A neural networks study of quinone compounds with trypanocidal activity

This work investigates neural network models for predicting the trypanocidal activity of 28 quinone compounds. Artificial neural networks (ANN), such as multilayer perceptrons (MLP) and Kohonen models, were employed with the aim of modeling the nonlinear relationship between quantum and molecular descriptors and trypanocidal activity. The calculated descriptors and the principal components were used as input to train neural network models to verify the behavior of the nets. The best model for both network models (MLP and Kohonen) was obtained with four descriptors as input. The descriptors were T(5) (torsion angle), QTS1 (sum of absolute values of the atomic charges), VOLS2 (volume of the substituent at region B) and HOMO-1 (energy of the molecular orbital below HOMO). These descriptors provide information on the kind of interaction that occurs between the compounds and the biological receptor. Both neural network models used here can predict the trypanocidal activity of the quinone compounds with good agreement, with low errors in the testing set and a high correctness rate. Thanks to the nonlinear model obtained from the neural network models, we can conclude that electronic and structural properties are important factors in the interaction between quinone compounds that exhibit trypanocidal activity and their biological receptors. The final ANN models should be useful in the design of novel trypanocidal quinones having improved potency.

Modelagem do produto interno bruto brasileiro utilizando modelos não lineares

O trabalho tem como objetivo aplicar uma modelagem não linear ao Produto Interno Bruto brasileiro. Para tanto foi testada a existência de não linearidade do processo gerador dos dados com a metodologia sugerida por Castle e Henry (2010). O teste consiste em verificar a persistência dos regressores não lineares no modelo linear irrestrito. A seguir a série é modelada a partir do modelo autoregressivo com limiar utilizando a abordagem geral para específico na seleção do modelo. O algoritmo Autometrics é utilizado para escolha do modelo não linear. Os resultados encontrados indicam que o Produto Interno Bruto do Brasil é melhor explicado por um modelo não linear com três mudanças de regime, que ocorrem no inicio dos anos 90, que, de fato, foi um período bastante volátil. Através da modelagem não linear existe o potencial para datação de ciclos, no entanto os resultados encontrados não foram suficientes para tal análise.

A structuralist Philips curve

This paper presents a structuralist model of the Philips curve and applies it to the US and Brazilian economies. The theoretical model starts from a simple markup rule to build a Philips curve based on the assumptions that firms have a desired rate of profit and wokers have a target real wage. Inflation expectations are modeled in terms of current inflation and the governments’ target, and the model shows that relative prices can have both a short-run and long-run influence on inflation. When applied to the US, the structuralist Philips curve results in a nonlinear model in which there are two steady states for inflation, and where the wageshare of income becomes the main instrument to drive inflation to the governments’ target. When applied to Brazil, the structuralist Philips curve reveals a nonlinear relationship between long-run inflation and the real exchange rate, so that the same inflation target can be consistent with more than one value of the exchange rate. The main conclusion of the paper is that a structuralist specification of the Philips curve is a useful instrument to model many macroeconomic topics as well as alternative theoretical closures.

Comparison of logistic and neural network models to fit to the egg production curve of White Leghorn hens

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Aplicação de modelos não-lineares para descrever a evolução de características de crescimento e carcaça em bovinos da raça Hereford

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

Estudo genético da precocidade sexual de novilhas em um rebanho Nelore

Objetivou-se, com este trabalho, estimar a herdabilidade (h²) para prenhez de novilhas e sua correlação genética (rg) com idade ao primeiro parto (IPP), em animais da raça Nelore. A prenhez de novilhas foi definida de três formas: prenhez aos 16 meses (Pr16) - para as novilhas que pariram com menos de 31 meses, atribuiu-se 1 (sucesso) e, para aquelas que pariram após 30,99 meses ou que não pariram, atribuiu-se 0 (fracasso); prenhez aos 24 meses (Pr24) - para as novilhas que pariram até 46 meses (incluindo as Pr16), foi atribuído 1 e, para aquelas que não pariram 0; e prenhez da novilha (PrN) - atribuiu-se classificação 2 para as que pariram com menos de 31 meses, 1 para as que pariram entre 31 e 46 meses e 0 para as que não pariram. Os arquivos, analisados pelo Método R e Inferência Bayesiana, continham registros de 30.802 novilhas desmamadas. As análises forneceram médias de estimativas de h² de 0,52, 0,12 e 0,16 para Pr16, Pr24 e PrN, respectivamente, pelo Método R. O valor médio obtido por Inferência Bayesiana foi de 0,45 para Pr16. A rg estimada entre Pr16 e IPP foi -0,32. Os resultados indicam que, para selecionar para precocidade sexual, é necessário expor todas as fêmeas em idades jovens e que a mensuração da taxa de prenhez por meio da Pr16 é pertinente, uma vez que esta característica apresenta variabilidade genética alta e deve responder eficientemente à seleção com possibilidades de rápido ganho genético. A análise indicou também que Pr16 e IPP são determinadas em grande parte por genes diferentes.

Estudo e implementação de um controlador preditivo generalizado bilinear compensado adaptativo

The present work presents the study and implementation of an adaptive bilinear compensated generalized predictive controller. This work uses conventional techniques of predictive control and includes techniques of adaptive control for better results. In order to solve control problems frequently found in the chemical industry, bilinear models are considered to represent the dynamics of the studied systems. Bilinear models are simpler than general nonlinear model, however it can to represent the intrinsic not-linearities of industrial processes. The linearization of the model, by the approach to time step quasilinear , is used to allow the application of the equations of the generalized predictive controller (GPC). Such linearization, however, generates an error of prediction, which is minimized through a compensation term. The term in study is implemented in an adaptive form, due to the nonlinear relationship between the input signal and the prediction error.Simulation results show the efficiency of adaptive predictive bilinear controller in comparison with the conventional.

Controlador preditivo não linear aplicado ao controle de golfadas em processos de produção de petróleo

Slugging is a well-known slugging phenomenon in multiphase flow, which may cause problems such as vibration in pipeline and high liquid level in the separator. It can be classified according to the place of its occurrence. The most severe, known as slugging in the riser, occurs in the vertical pipe which feeds the platform. Also known as severe slugging, it is capable of causing severe pressure fluctuations in the flow of the process, excessive vibration, flooding in separator tanks, limited production, nonscheduled stop of production, among other negative aspects that motivated the production of this work . A feasible solution to deal with this problem would be to design an effective method for the removal or reduction of the system, a controller. According to the literature, a conventional PID controller did not produce good results due to the high degree of nonlinearity of the process, fueling the development of advanced control techniques. Among these, the model predictive controller (MPC), where the control action results from the solution of an optimization problem, it is robust, can incorporate physical and /or security constraints. The objective of this work is to apply a non-conventional non-linear model predictive control technique to severe slugging, where the amount of liquid mass in the riser is controlled by the production valve and, indirectly, the oscillation of flow and pressure is suppressed, while looking for environmental and economic benefits. The proposed strategy is based on the use of the model linear approximations and repeatedly solving of a quadratic optimization problem, providing solutions that improve at each iteration. In the event where the convergence of this algorithm is satisfied, the predicted values of the process variables are the same as to those obtained by the original nonlinear model, ensuring that the constraints are satisfied for them along the prediction horizon. A mathematical model recently published in the literature, capable of representing characteristics of severe slugging in a real oil well, is used both for simulation and for the project of the proposed controller, whose performance is compared to a linear MPC

Utilização de RNA´s na construção do diagrama de vida constante de probabilidade de materiais compósitos

The static and cyclic assays are common to test materials in structures.. For cycling assays to assess the fatigue behavior of the material and thereby obtain the S-N curves and these are used to construct the diagrams of living constant. However, these diagrams, when constructed with small amounts of S-N curves underestimate or overestimate the actual behavior of the composite, there is increasing need for more testing to obtain more accurate results. Therewith, , a way of reducing costs is the statistical analysis of the fatigue behavior. The aim of this research was evaluate the probabilistic fatigue behavior of composite materials. The research was conducted in three parts. The first part consists of associating the equation of probability Weilbull equations commonly used in modeling of composite materials S-N curve, namely the exponential equation and power law and their generalizations. The second part was used the results obtained by the equation which best represents the S-N curves of probability and trained a network to the modular 5% failure. In the third part, we carried out a comparative study of the results obtained using the nonlinear model by parts (PNL) with the results of a modular network architecture (MN) in the analysis of fatigue behavior. For this we used a database of ten materials obtained from the literature to assess the ability of generalization of the modular network as well as its robustness. From the results it was found that the power law of probability generalized probabilistic behavior better represents the fatigue and composites that although the generalization ability of the MN that was not robust training with 5% failure rate, but for values mean the MN showed more accurate results than the PNL model

Identificação e comparação entre controle preditivo com modelo não linear e PI sintonizados com PSO em sistema de separação gravitacional de águia-óleo

The separation methods are reduced applications as a result of the operational costs, the low output and the long time to separate the uids. But, these treatment methods are important because of the need for extraction of unwanted contaminants in the oil production. The water and the concentration of oil in water should be minimal (around 40 to 20 ppm) in order to take it to the sea. Because of the need of primary treatment, the objective of this project is to study and implement algorithms for identification of polynomial NARX (Nonlinear Auto-Regressive with Exogenous Input) models in closed loop, implement a structural identification, and compare strategies using PI control and updated on-line NARX predictive models on a combination of three-phase separator in series with three hydro cyclones batteries. The main goal of this project is to: obtain an optimized process of phase separation that will regulate the system, even in the presence of oil gushes; Show that it is possible to get optimized tunings for controllers analyzing the mesh as a whole, and evaluate and compare the strategies of PI and predictive control applied to the process. To accomplish these goals a simulator was used to represent the three phase separator and hydro cyclones. Algorithms were developed for system identification (NARX) using RLS(Recursive Least Square), along with methods for structure models detection. Predictive Control Algorithms were also implemented with NARX model updated on-line, and optimization algorithms using PSO (Particle Swarm Optimization). This project ends with a comparison of results obtained from the use of PI and predictive controllers (both with optimal state through the algorithm of cloud particles) in the simulated system. Thus, concluding that the performed optimizations make the system less sensitive to external perturbations and when optimized, the two controllers show similar results with the assessment of predictive control somewhat less sensitive to disturbances

Associação genética de escores de conformação com características de crescimento em bovinos da raça Angus

O objetivo deste trabalho foi determinar a associação genética entre escores visuais de conformação e as características de ganho de peso médio diário e de velocidade de crescimento em bovinos da raça Angus à desmama e ao sobreano. Os componentes de covariância foram estimados por modelo animal de análise tetracaracterística, com uso do método de inferência bayesiana, tendo-se assumido o modelo linear para: ganho de peso médio diário do nascimento à desmama (GMD) e da desmama ao sobreano (GMS); e velocidade de ganho de peso do nascimento à desmama (VD) e da desmama ao sobreano (VS). Um modelo não linear (de limiar) foi utilizado para os escores de conformação à desmama (CD) e ao sobreano (CS). As médias a posteriori, para a herdabilidade direta, foram: 0,12±0,023 (CD), 0,15±0,020 (GMD), 0,15±0,024 (VD), 0,17±0,020 (CS), 0,17±0,023(GMS), e 0,17±0,023 (VS). A correlação genética variou de -0,09±0,11 a 0,60±0,06, entre os escores CD e CS e as características de ganho médio diário de peso e velocidade de ganho de peso. A correlação entre CD e CS foi 0,52±0,089. A seleção direta para escores visuais de conformação, ganho médio diário e velocidade de ganho responde de forma lenta à seleção, tanto à desmama como ao sobreano.

Heritability estimates and genetic correlations for body weight and scrotal circumference adjusted to 12 and 18 months of age for male Nellore cattle

Heritability estimates and genetic correlations were obtained for body weight and scrotal circumference, adjusted, respectively, to 12 (BW12 and SC12) and 18 (BW18 and SC18) months of age, for 10 742 male Nellore cattle. The adjustments to SC12 and SC18 were made using a nonlinear logistic function, while BW12 and BW18 were obtained by linear adjustment. The contemporary groups (CGs) were defined from animals born on the same farm, in the same year and birth season. The mean heritability estimates obtained using the restricted maximum likelihood method in bi-trait analysis were 0.25, 0.25, 0.29 and 0.42 for BW12 BW18, SC12 and SC18, respectively. The genetic correlations were 0.30 +/- 0.11, 0.21 +/- 0.13, 0.21 +/- 0.11, -0.08 +/- 0.15, 0.16 +/- 0.12 and 0.89 +/- 0.04 between the traits BW12 and BW18; BW12 and SC12; BW12 and SC18; BW18 and SC12; BW18 and SC18; and SC12 and SC18. The heritability for SC18 was considerably greater than for SC12 suggesting that this should be included as a selection criterion. The genetic correlation between BW18 and SC12 was close to zero, indicating that these traits did not influence each other The contrary occurred between SC12 and SC18, indicating that selection using one of these could alter the other Because of the mean magnitudes of heritabilities in the various measurements of weight and scrotal perimeter it is suggested that the practice of individual selection for these traits is possible.

Semigrupos de operadores lineares aplicados às equações diferenciais parciais

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

Estudo de bifurcações e aplicações em análise de sistemas de energia elétrica

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Delineamentos ótimos para experimentos farmacocinéticos

Pós-graduação em Biometria - IBB