Machine learning methods have been promising tools in science and engineering fields. The use of these methods in chemistry and drug design has advanced after 1990s. In this study, molecular electrostatic potential (MEP) surfaces of PCP-like compounds are modelled and visualized in order to extract features which will be used in predicting binding affinity. In modelling, Cartesian coordinates of MEP surface points are mapped onto a spherical self-organizing map. Resulting maps are visualized by using values of electrostatic potential. These values also provide features for prediction system. Support vector machines and partial least squares method are used for predicting binding affinity of compounds, and results are compared.

Recent advances in travel demand modeling have concentrated on adding behavioral realism by focusing on an individual’s activity participation. And, to account for trip-chaining, tour-based methods are largely replacing trip-based methods. Alongside these advances and innovations in dynamic traffic assignment (DTA) techniques, however, time-of-day (TOD) modeling remains an Achilles’ heel. As congestion worsens and operators turn to variable road pricing, sensors are added to networks, cell phones are GPS-enabled, and DTA techniques become practical, accurate time-of-day forecasts become critical. In addition, most models highlight tradeoffs between travel time and cost, while neglecting variations in travel time. Research into stated and revealed choices suggests that travel time variability can be highly consequential. This dissertation introduces a method for imputing travel time variability information as a continuous function of time-of-day, while utilizing an existing method for imputing average travel times (by TOD). The methods employ ordinary least squares (OLS) regression techniques, and rely on reported travel time information from survey data (typically available to researchers), as well as travel time and distance estimates by origin-destination (OD) pair for free-flow and peak-period conditions from network data. This dissertation also develops two models of activity timing that recognize the imputed average travel times and travel time variability. Both models are based in random utility theory and both recognize potential correlations across time-of-day alternatives. In addition, both models are estimated in a Bayesian framework using Gibbs sampling and Metropolis-Hastings (MH) algorithms, and model estimation relies on San Francisco Bay Area data collected in 2000. The first model is the continuous cross-nested logit (CCNL) and represents tour outbound departure time choice in a continuous context (rather than discretizing time) over an entire day. The model is formulated as a generalization of the discrete cross-nested logit (CNL) for continuous choice and represents the first random utility maximization model to incorporate the ability to capture correlations across alternatives in a continuous choice context. The model is then compared to the continuous logit, which represents a generalization of the multinomial logit (MNL) for continuous choice. Empirical results suggest that the CCNL out-performs the continuous logit in terms of predictive accuracy and reasonableness of predictions for three tolling policy simulations. Moreover, while this dissertation focuses on time-of-day modeling, the CCNL could be used in a number of other continuous choice contexts (e.g., location/destination, vehicle usage, trip durations, and profit-maximizing production). The second model is a bivariate multinomial probit (BVMNP) model. While the model relies on discretization of time (into 30-minute intervals), it captures both key dimensions of a tour’s timing (rather than just one, as in this dissertation’s application of the CCNL model), which is important for tour- and activity-based models of travel demand. The BVMNP’s ability to capture correlations across scheduling alternatives is something no existing two-dimensional choice models of tour timing can claim. Both models represent substantial contributions for continuous choice modeling in transportation, business, biology, and various other fields. In addition, the empirical results of the models evaluated here enhance our understanding of individuals’ time-of-day decisions. For instance, average travel time and its variance are estimated to have a negative effect on workers’ utilities, as expected, but are not found to be that practically relevant here, probably because most workers are rather constrained in their activity scheduling and/or work hours. However, correlations are found to be rather strong in both models, particularly for home-to-work journeys, suggesting that if models fail to accommodate such correlations, biased application results may emerge. / text

Training is a powerful and required method to equip human resources with tools to keep their organizations competitive in the markets. Typically at the end of class, trainees are asked to give their feelings about or satisfaction with the training. Although there are various reasons for conducting training evaluations, the common theme is the need to continuously improve a training program in the future. Among training evaluation methods, post-training surveys or questionnaires are the most commonly used way to get trainees’ reaction about the training program and “the forms will tell you to what extent you’ve been successful.” (Kirkpatrick 2006) A higher satisfaction score means more trainees were satisfied with the training. A total of 40 prediction models grouped into 10-GIQs prediction models and 6-GIQs prediction models were built in this work to predict the total training satisfaction based on trainees’ general information which included a trainee’s desire to take training, a trainee’s attitude in training class and other information related to the trainee’s work environment and other characteristics. The best models selected from 10-GIQs and 6-GIQs prediction models performed the prediction work with the prediction quality of PRED (0.15) >= 99% and PRED (0.15) >= 98%, separately. An interesting observation discovered in this work is that the training satisfaction could be predicted based on trainees information that was not related to any training experience at all. The dominant factors on training satisfaction were the trainee’s attitude in training class and the trainee’s desire to take the training which was found in 10-GIQs prediction models and 6-GIQs prediction models, separately. / text

A dimensionally compatible system of equations for stand basal area, volume, and basal area and volume growth was derived using dimensional analysis. These equations are analytically and numerically consistent with dimensionally compatible individual tree volume and taper equations and share parameters with them. Parameters for the system can be estimated by fitting individual tree taper and volume equations or by fitting stand level basal area and volume equations. In either case the parameters are nearly identical. Therefore, parameters for the system can be estimated at the tree or stand level without changing the results. Data from a thinning study in loblolly pine (Pinus taeda L.) plantations established on cutover site-prepared lands were used to estimate the parameters. However, the developed system of equations is general and can be applied to other tree species in other locales. / Ph. D.

No description available.

Yes / Automatic facial age progression (AFAP) has been an active area of research in recent years. This is due to its numerous applications which include searching for missing. This study presents a new method of AFAP. Here, we use an Active Appearance Model (AAM) to extract facial features from available images. An ageing function is then modelled using Sparse Partial Least Squares Regression (sPLS). Thereafter, the ageing function is used to render new faces at different ages. To test the accuracy of our algorithm, extensive evaluation is conducted using a database of 500 face images with known ages. Furthermore, the algorithm is used to progress Ben Needham’s facial image that was taken when he was 21 months old to the ages of 6, 14 and 22 years. The algorithm presented in this paper could potentially be used to enhance the search for missing people worldwide.

A laranja é uma das frutas mais produzidas e consumidas no mundo, sendo o Brasil o maior produtor e exportador do seu suco concentrado. Entretanto, pragas e doenças comprometem consideravelmente sua produção. Atualmente, a doença mais preocupante é o Greening, também conhecida mundialmente como Huanglongbing (HLB). A doença não possui cura, apresenta longa fase assintomática e não possui um método eficiente de controle. Além disso, não existem métodos de diagnóstico aplicáveis em larga escala. Neste trabalho são propostas as técnicas fotônicas de fluorescência induzida por laser e de infravermelho por transformada de Fourier para o diagnóstico do HLB. Para a realização das medidas, foram coletadas folhas de árvores saudáveis, doentes com HLB e doentes com a clorose variegada dos citros, sendo esta incluída nos estudos para verificar a capacidade de diferenciação entre as doenças. Foram coletadas quatro classes de folhas nessas plantas: sadia, HLB-sintomática, HLB-assintomática e CVC-sintomática. As folhas foram medidas em laboratório e seus espectros foram pré-processados para indução de um classificador via regressão por mínimos quadrados parciais. Além das folhas, foram medidas amostras dos seguintes metabólitos primários e secundários para entendimento espectral: amido, glicose, sacarose, hesperidina, naringina e umbeliferona. Taxas de acerto de superiores a 89% foram obtidas na classificação das folhas nas técnicas de fluorescência e infravermelho, sendo superior às taxas dos métodos de manejo empregados atualmente no campo. A fluorescência induzida por laser apresenta um grande potencial para uso em campo devido a possibilidade de miniaturização de seus componentes. Os espectros dos metabólitos secundários apresentam fortes indícios de que a alteração de suas concentrações podem contribuir na detecção de doenças pelas técnicas fotônicas. / Sweet orange is one of the most produced and consumed fruit in the world, and Brazil is the largest producer and exporter of this fruit. However, pests and diseases significantly reduce the worldwide production. Currently, the most destructive disease in the field is called greening, also known as huanglongbing (HLB). There is no control for HLB. In addition, the disease presents a long asymptomatic phase. Furthermore, no diagnostic methods are available to use in large scale. In this study are proposed fluorescence and infrared spectroscopy for the HLB diagnosis. For the measurements were collected leaves from healthy, HLB- and citrus variegated chlorosis-infected plants, being the last one to comparison between the diseases. It were collected four classes of leaves: healthy, HLB-asymptomatic, HLB-symptomatic and CVC-symptomatic. The leaves were measured and their spectra were pre-processed for the induction of classifier via partial least squares regression. In addition, samples of plant metabolites were measured for leaves spectral interpretation: starch, glucose, sucrose, hesperidin, naringin and umbelliferone. Success rates above 89% were obtained through both photonic techniques, higher compared to the sucess rates of the actual management methods. The metabolites spectra have shown strong evidence that their concentrations changes could contribute to the diagnosis of the diseases by photonic techniques. Particularly, the fluorescence spectroscopy seems interesting because it has a great potential for field application due to the existence of portable photonic devices.

A laranja é uma das frutas mais produzidas e consumidas no mundo, sendo o Brasil o maior produtor e exportador do seu suco concentrado. Entretanto, pragas e doenças comprometem consideravelmente sua produção. Atualmente, a doença mais preocupante é o Greening, também conhecida mundialmente como Huanglongbing (HLB). A doença não possui cura, apresenta longa fase assintomática e não possui um método eficiente de controle. Além disso, não existem métodos de diagnóstico aplicáveis em larga escala. Neste trabalho são propostas as técnicas fotônicas de fluorescência induzida por laser e de infravermelho por transformada de Fourier para o diagnóstico do HLB. Para a realização das medidas, foram coletadas folhas de árvores saudáveis, doentes com HLB e doentes com a clorose variegada dos citros, sendo esta incluída nos estudos para verificar a capacidade de diferenciação entre as doenças. Foram coletadas quatro classes de folhas nessas plantas: sadia, HLB-sintomática, HLB-assintomática e CVC-sintomática. As folhas foram medidas em laboratório e seus espectros foram pré-processados para indução de um classificador via regressão por mínimos quadrados parciais. Além das folhas, foram medidas amostras dos seguintes metabólitos primários e secundários para entendimento espectral: amido, glicose, sacarose, hesperidina, naringina e umbeliferona. Taxas de acerto de superiores a 89% foram obtidas na classificação das folhas nas técnicas de fluorescência e infravermelho, sendo superior às taxas dos métodos de manejo empregados atualmente no campo. A fluorescência induzida por laser apresenta um grande potencial para uso em campo devido a possibilidade de miniaturização de seus componentes. Os espectros dos metabólitos secundários apresentam fortes indícios de que a alteração de suas concentrações podem contribuir na detecção de doenças pelas técnicas fotônicas. / Sweet orange is one of the most produced and consumed fruit in the world, and Brazil is the largest producer and exporter of this fruit. However, pests and diseases significantly reduce the worldwide production. Currently, the most destructive disease in the field is called greening, also known as huanglongbing (HLB). There is no control for HLB. In addition, the disease presents a long asymptomatic phase. Furthermore, no diagnostic methods are available to use in large scale. In this study are proposed fluorescence and infrared spectroscopy for the HLB diagnosis. For the measurements were collected leaves from healthy, HLB- and citrus variegated chlorosis-infected plants, being the last one to comparison between the diseases. It were collected four classes of leaves: healthy, HLB-asymptomatic, HLB-symptomatic and CVC-symptomatic. The leaves were measured and their spectra were pre-processed for the induction of classifier via partial least squares regression. In addition, samples of plant metabolites were measured for leaves spectral interpretation: starch, glucose, sucrose, hesperidin, naringin and umbelliferone. Success rates above 89% were obtained through both photonic techniques, higher compared to the sucess rates of the actual management methods. The metabolites spectra have shown strong evidence that their concentrations changes could contribute to the diagnosis of the diseases by photonic techniques. Particularly, the fluorescence spectroscopy seems interesting because it has a great potential for field application due to the existence of portable photonic devices.

Earthquakes are among natural disasters with significant damage potential / however it is possible to reduce the losses by taking several remedies. Reduction of seismic losses starts with identifying and estimating the expected damage to some accuracy. Since both the design styles and the construction defects exhibit mostly local properties all over the world, damage estimations should be performed at regional levels. Another important issue in disaster mitigation is to determine a robust measure of ground motion intensity parameters. As of now, well-built correlations between shaking intensity and instrumental ground motion parameters are not yet studied in detail for Turkish data. In the first part of this thesis, regional empirical Damage Probability Matrices (DPMs) are formed for Turkey. As the input data, the detailed damage database of the 17 August 1999 Kocaeli earthquake (Mw=7.4) is used. The damage probability matrices are derived for Sakarya, Bolu and Kocaeli, for both reinforced concrete and masonry buildings. Results are compared with previous similar studies and the differences are discussed. After validation with future data, these DPMs can be used in the calculation of earthquake insurance premiums. In the second part of this thesis, two relationships between the felt-intensity and peak ground motion parameters are generated using linear least-squares regression technique. The first one correlates Modified Mercalli Intensity (MMI) to Peak Ground Acceleration (PGA) whereas the latter one does the same for Peak Ground Velocity (PGV). Old damage reports and isoseismal maps are employed for deriving 92 data pairs of MMI, PGA and PGV used in the regression analyses. These local relationships can be used in the future for ShakeMap applications in rapid response and disaster management activities.

This study aims to predict the binding affinity of the PCP-like compounds by means of molecular hydrophobicity. Molecular hydrophobicity is an important property which affects the binding affinity of molecules. The values of molecular hydrophobicity of molecules are obtained on three-dimensional coordinate system. Our aim is to reduce the number of points on the hydrophobicity surface of the molecules. This is modeled by using self organizing maps (SOM) and k-means clustering. The feature sets obtained from SOM and k-means clustering are used in order to predict binding affinity of molecules individually. Support vector regression and partial least squares regression are used for prediction.