Search results for: Bayesian multilevel logit models

Authors: Ren Moses, Emmanuel Kidando, Eren Ozguven, Yassir Abdelrazig

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Although older drivers (defined as those of age 65 and above) are less involved with speeding, alcohol use as well as night driving, they are more vulnerable to severe crashes. The major contributing factors for severe crashes include frailty and medical complications. Several studies have evaluated the contributing factors on severity of crashes. However, few studies have established the impact of travel time reliability (TTR) on road safety. In particular, the impact of TTR on senior adults who face several challenges including hearing difficulties, decreasing of the processing skills and cognitive problems in driving is not well established. Therefore, this study focuses on determining possible impacts of TTR on the traffic safety with focus on elderly drivers. Historical travel speed data from freeway links in the study area were used to calculate travel time and the associated TTR metrics that is, planning time index, the buffer index, the standard deviation of the travel time and the probability of congestion. Four-year information on crashes occurring on these freeway links was acquired. The binary logit model estimated using the Markov Chain Monte Carlo (MCMC) sampling technique was used to evaluate variables that could be influencing elderly crash severity. Preliminary results of the analysis suggest that TTR is statistically significant in affecting the severity of a crash involving an elderly driver. The result suggests that one unit increase in the probability of congestion reduces the likelihood of the elderly severe crash by nearly 22%. These findings will enhance the understanding of TTR and its impact on the elderly crash severity.

Keywords: highway safety, travel time reliability, elderly drivers, traffic modeling

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Authors: Nounamo Nguedie Yann Harold

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The factors behind the debt have been the subject of several studies in the literature. Pioneering studies based on the 'double deficit' approach linked indebtedness to the imbalance between savings and investment, the budget deficit and the current account deficit. Most studies on identifying factors that may stimulate or reduce the level of external public debt agree that the following variables are important explanatory variables in leveraging debt: the budget deficit, trade opening, current account and exchange rate, import, export, interest rate, term variation exchange rate, economic growth rate and debt service, capital flight, and over-indebtedness. Few studies addressed the impact of political factors on the level of external debt. In general, however, the IMF's stabilization programs in developing countries following the debt crisis have resulted in economic recession and the advent of political crises that have resulted in changes in governments. In this sense, political institutions are recognised as factors of accumulation of external debt in most developing countries. This paper assesses the role of political factors on the external debt level of African countries in the Franc Zone over the period 1985-2016. Data used come from World Bank and ICRG. Using a logit in panel, the results show that the more a country is politically stable, the lower the external debt compared to the gross domestic product. Political stability multiplies 1.18% the chances of being in the sustainable debt zone. For example, countries with good political institutions experience less severe external debt burdens than countries with bad political institutions.

Keywords: African countries, external debt, Franc Zone, political factors

Procedia PDF Downloads 219

Authors: Reza Safdari, Goli Arji, Robab Abdolkhani Maryam zahmatkeshan

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Background and purpose: Cardiovascular diseases are among the most common diseases in all societies. The most important step in minimizing myocardial infarction and its complications is to minimize its risk factors. The amount of medical data is increasingly growing. Medical data mining has a great potential for transforming these data into information. Using data mining techniques to generate predictive models for identifying those at risk for reducing the effects of the disease is very helpful. The present study aimed to collect data related to risk factors of heart infarction from patients’ medical record and developed predicting models using data mining algorithm. Methods: The present work was an analytical study conducted on a database containing 350 records. Data were related to patients admitted to Shahid Rajaei specialized cardiovascular hospital, Iran, in 2011. Data were collected using a four-sectioned data collection form. Data analysis was performed using SPSS and Clementine version 12. Seven predictive algorithms and one algorithm-based model for predicting association rules were applied to the data. Accuracy, precision, sensitivity, specificity, as well as positive and negative predictive values were determined and the final model was obtained. Results: five parameters, including hypertension, DLP, tobacco smoking, diabetes, and A+ blood group, were the most critical risk factors of myocardial infarction. Among the models, the neural network model was found to have the highest sensitivity, indicating its ability to successfully diagnose the disease. Conclusion: Risk prediction models have great potentials in facilitating the management of a patient with a specific disease. Therefore, health interventions or change in their life style can be conducted based on these models for improving the health conditions of the individuals at risk.

Keywords: decision trees, neural network, myocardial infarction, Data Mining

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Authors: Michael Danilov, Sergei Iskakov, Vladimir Mazurenko

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The present paper describes a high-performance parallel realization of an exact diagonalization solver for quantum-electron models in a shared memory computing system. The proposed algorithm contains a storage format for efficient computing eigenvalues and eigenvectors of a quantum electron Hamiltonian matrix. The results of the test calculations carried out for 15 sites Hubbard model demonstrate reduction in the required memory and good multiprocessor scalability, while maintaining performance of the same order as compressed row storage.

Keywords: sparse matrix, compressed format, Hubbard model, Anderson model

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Authors: Kun Li, Yuzheng Liu, Xiuqi Fan

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High-security standard and high efficiency of screening seem to be contradictory to each other in the airport security check process. Improving the efficiency as far as possible while maintaining the same security standard is significantly meaningful. This paper utilizes the knowledge of Operation Research and Stochastic Process to establish mathematical models to explore this problem. We analyze the current process of airport security check and use the M/G/1 and M/G/k models in queuing theory to describe the process. Then we find the least efficient part is the pre-check lane, the bottleneck of the queuing system. To improve passenger throughput and reduce the variance of passengers’ waiting time, we adjust our models and use Monte Carlo method, then put forward three modifications: adjust the ratio of Pre-Check lane to regular lane flexibly, determine the optimal number of security check screening lines based on cost analysis and adjust the distribution of arrival and service time based on Monte Carlo simulation results. We also analyze the impact of cultural differences as the sensitivity analysis. Finally, we give the recommendations for the current process of airport security check process.

Keywords: queue theory, security check, stochatic process, Monte Carlo simulation

Procedia PDF Downloads 199

Authors: Boris M. Fedorov, Liudmila P. Goncharenko, Sergey A. Sybachin, Natalia A. Mamedova, Ekaterina V. Makarenkova, Saule Rakhimova

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In modern economic conditions, the question of the possibility of correct recognition of a signature on digital documents in order to verify the expression of will or confirm a certain operation is relevant. The additional complexity of processing lies in the dynamic variability of the signature for each individual, as well as in the way information is processed because the signature refers to biometric data. The article discusses the issues of using artificial intelligence models in order to improve the quality of signature confirmation in document recognition. The analysis of several possible options for using the model is carried out. The results of the study are given, in which it is possible to correctly determine the authenticity of the signature on small samples.

Keywords: signature recognition, biometric data, artificial intelligence, neural networks

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Authors: Monika Rawat, Rahul Kumar

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Input output Buffer Information Specification (IBIS) models are used for describing the analog behavior of the Input Output (I/O) buffers of a digital device. They are widely used to perform signal integrity analysis. Advantages of using IBIS models include simple structure, IP protection and fast simulation time with reasonable accuracy. As design complexity of driver and receiver increases, capturing exact behavior from transistor level model into IBIS model becomes an essential task to achieve better accuracy. In this paper, an improvement in existing methodology of generating IBIS model for complex I/O interfaces such as Inter-Integrated Circuit (I2C) and Low Voltage Differential Signaling (LVDS) is proposed. Furthermore, the accuracy and computational performance of standard method and proposed approach with respect to SPICE are presented. The investigations will be useful to further improve the accuracy of IBIS models and to enhance their wider acceptance.

Keywords: IBIS, signal integrity, open-drain buffer, low voltage differential signaling, behavior modelling, transient simulation

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Authors: Rene Hellmuth

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Factory planning has the task of designing products, plants, processes, organization, areas, and the construction of a factory. The requirements for factory planning and the building of a factory have changed in recent years. Regular restructuring of the factory building is becoming more important in order to maintain the competitiveness of a factory. Restrictions in new areas, shorter life cycles of product and production technology as well as a VUCA world (Volatility, Uncertainty, Complexity & Ambiguity) lead to more frequent restructuring measures within a factory. A building information model (BIM) is the planning basis for rebuilding measures and becomes an indispensable data repository to be able to react quickly to changes. Use as a planning basis for restructuring measures in factories only succeeds if the BIM model has adequate data quality. Under this aspect and the industrial requirement, three data quality factors are particularly important for this paper regarding the BIM model: up-to-dateness, completeness, and correctness. The research question is: how can a BIM model be kept up to date with required data quality and which visualization techniques can be applied in a short period of time on the construction site during conversion measures? An as-is analysis is made of how BIM models and digital factory models (including laser scans) are currently being kept up to date. Industrial companies are interviewed, and expert interviews are conducted. Subsequently, the results are evaluated, and a procedure conceived how cost-effective and timesaving updating processes can be carried out. The availability of low-cost hardware and the simplicity of the process are of importance to enable service personnel from facility mnagement to keep digital factory models (BIM models and laser scans) up to date. The approach includes the detection of changes to the building, the recording of the changing area, and the insertion into the overall digital twin. Finally, an overview of the possibilities for visualizations suitable for construction sites is compiled. An augmented reality application is created based on an updated BIM model of a factory and installed on a tablet. Conversion scenarios with costs and time expenditure are displayed. A user interface is designed in such a way that all relevant conversion information is available at a glance for the respective conversion scenario. A total of three essential research results are achieved: As-is analysis of current update processes for BIM models and laser scans, development of a time-saving and cost-effective update process and the conception and implementation of an augmented reality solution for BIM models suitable for construction sites.

Keywords: building information modeling, digital factory model, factory planning, restructuring

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Authors: Leonardo C. Pacheco-Londoño, Nataly J Galan-Freyle, Lisandro Pacheco-Lugo, Antonio Acosta-Hoyos, Elkin Navarro, Gustavo Aroca-Martinez, Karin Rondón-Payares, Alberto C. Espinosa-Garavito, Samuel P. Hernández-Rivera

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At the Life Science Research Center at Simon Bolivar University, a primary focus is the diagnosis of various diseases, and the use of gold nanoparticles (Au-NPs) in diverse biomedical applications is continually expanding. In the present study, Au-NPs were employed as substrates for Surface-Enhanced Raman Spectroscopy (SERS) aimed at diagnosing kidney diseases arising from Lupus Nephritis (LN), preeclampsia (PC), and Hypertension (H). Discrimination models were developed for distinguishing patients with and without kidney diseases based on the SERS signals from urine samples by partial least squares-discriminant analysis (PLS-DA). A comparative study of the Raman signals across the three conditions was conducted, leading to the identification of potential metabolite signals. Model performance was assessed through cross-validation and external validation, determining parameters like sensitivity and specificity. Additionally, a secondary analysis was performed using machine learning (ML) models, wherein different ML algorithms were evaluated for their efficiency. Models’ validation was carried out using cross-validation and external validation, and other parameters were determined, such as sensitivity and specificity; the models showed average values of 0.9 for both parameters. Additionally, it is not possible to highlight this collaborative effort involved two university research centers and two healthcare institutions, ensuring ethical treatment and informed consent of patient samples.

Keywords: SERS, Raman, PLS-DA, kidney diseases

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Authors: Sunghoon Park, Hank Kim, Jinwon An, Sungzoon Cho

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Internet of Things allows one to collect data from facilities which are then used to monitor them and even predict malfunctions in advance. Conventional quality control methods focus on setting a normal range on a sensor value defined between a lower control limit and an upper control limit, and declaring as an anomaly anything falling outside it. However, interactions among sensor values are ignored, thus leading to suboptimal performance. We propose a multivariate approach which takes into account many sensor values at the same time. In particular Gaussian Mixture Model is used which is trained to maximize likelihood value using Expectation-Maximization algorithm. The number of Gaussian component distributions is determined by Bayesian Information Criterion. The negative Log likelihood value is used as an anomaly score. The actual usage scenario goes like a following. For each instance of sensor values from a facility, an anomaly score is computed. If it is larger than a threshold, an alarm will go off and a human expert intervenes and checks the system. A real world data from Building energy system was used to test the model.

Keywords: facility anomaly detection, gaussian mixture model, anomaly score, expectation maximization algorithm

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Authors: Shreedevi Moharana, Subashisa Dutta

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The present study focuses on the estimation of crop biophysical parameters like crop chlorophyll, nitrogen and water stress at plot scale in the crop fields. To achieve these, we have used high-resolution satellite LISS IV imagery. A new methodology has proposed in this research work, the spectral shape function of paddy crop is employed to get the significant wavelengths sensitive to paddy crop parameters. From the shape functions, regression index models were established for the critical wavelength with minimum and maximum wavelengths of multi-spectrum high-resolution LISS IV data. Moreover, the functional relationships were utilized to develop the index models. From these index models crop, biophysical parameters were estimated and mapped from LISS IV imagery at plot scale in crop field level. The result showed that the nitrogen content of the paddy crop varied from 2-8%, chlorophyll from 1.5-9% and water content variation observed from 40-90% respectively. It was observed that the variability in rice agriculture system in India was purely a function of field topography.

Keywords: crop parameters, index model, LISS IV imagery, plot scale, shape function

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Authors: Mohammed Seyam, Faridah Othman, Ahmed El-Shafie

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The early warning of high stream flow events (HSF) and floods is an important aspect in the management of surface water and rivers systems. This process can be performed using either process-based models or data driven-based models such as artificial intelligence (AI) techniques. The main goal of this study is to develop efficient AI-based model for predicting the real-time hourly stream flow (Q) and apply it as early warning tool of HSF and floods in the downstream area of the Selangor River basin, taken here as a paradigm of humid tropical rivers in Southeast Asia. The performance of AI-based models has been improved through the integration of the lag time (Lt) estimation in the modelling process. A total of 8753 patterns of Q, water level, and rainfall hourly records representing one-year period (2011) were utilized in the modelling process. Six hydrological scenarios have been arranged through hypothetical cases of input variables to investigate how the changes in RF intensity in upstream stations can lead formation of floods. The initial SF was changed for each scenario in order to include wide range of hydrological situations in this study. The performance evaluation of the developed AI-based model shows that high correlation coefficient (R) between the observed and predicted Q is achieved. The AI-based model has been successfully employed in early warning throughout the advance detection of the hydrological conditions that could lead to formations of floods and HSF, where represented by three levels of severity (i.e., alert, warning, and danger). Based on the results of the scenarios, reaching the danger level in the downstream area required high RF intensity in at least two upstream areas. According to results of applications, it can be concluded that AI-based models are beneficial tools to the local authorities for flood control and awareness.

Keywords: floods, stream flow, hydrological modelling, hydrology, artificial intelligence

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Authors: Khashayar Kazemzadeh, Mohammad Hanif Dasoomi

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According to the increasing volume of traffic, lane changing plays a crucial role in traffic flow. Lane changing in traffic depends on several factors including road geometrical design, speed, drivers’ behavioral characteristics, etc. A great deal of research has been carried out regarding these fields. Despite of the other significant factors, the drivers’ behavioral characteristics of lane changing has been emphasized in this paper. This paper has predicted the effective equation based on personal characteristics of lane changing by regression models.

Keywords: effective equation, lane changing, drivers’ behavioral characteristics, regression models

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Authors: Mohammadreza Mohebbi, Masoumeh Sanagou

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The ability to predict clinical outcomes is of great importance to physicians and clinicians. A number of different methods have been used in an effort to accurately predict these outcomes. These methods include the development of scoring systems based on multivariate statistical modelling, and models involving the use of classification and regression trees. The process usually consists of two consecutive phases, namely model development and external validation. The model development phase consists of building a multivariate model and evaluating its predictive performance by examining calibration and discrimination, and internal validation. External validation tests the predictive performance of a model by assessing its calibration and discrimination in different but plausibly related patients. A motivate example focuses on prediction modeling using a sample of patients undergone coronary artery bypass graft (CABG) has been used for illustrative purpose and a set of primary considerations for evaluating prediction model studies using specific quality indicators as criteria to help stakeholders evaluate the quality of a prediction model study has been proposed.

Keywords: clinical prediction models, clinical decision rule, prognosis, external validation, model calibration, biostatistics

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Authors: Amartya Hatua, Trung Nguyen, Andrew Sung

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In this paper, we study the information diffusion process on Twitter as a multivariate time series problem. Our model concerns three measures (volume, network influence, and sentiment of tweets) based on 10 features, and we collected 27 million tweets to build our information diffusion time series dataset for analysis. Then, different time series clustering techniques with Dynamic Time Warping (DTW) distance were used to identify different patterns of information diffusion. Finally, we built the information diffusion prediction models for new hashtags which comprise two phrases: The first phrase is recognizing the pattern using k-NN with DTW distance; the second phrase is building the forecasting model using the traditional Autoregressive Integrated Moving Average (ARIMA) model and the non-linear recurrent neural network of Long Short-Term Memory (LSTM). Preliminary results of performance evaluation between different forecasting models show that LSTM with clustering information notably outperforms other models. Therefore, our approach can be applied in real-world applications to analyze and predict the information diffusion characteristics of selected topics or memes (hashtags) in Twitter.

Keywords: ARIMA, DTW, information diffusion, LSTM, RNN, time series clustering, time series forecasting, Twitter

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Authors: Sara El Mansouria Beghdadi

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Quantitative structure–activity relationship (QSAR) modelling is one of the main computer tools used in medicinal chemistry. Over the past two decades, the incidence of fungal infections has increased due to the development of resistance. In this study, the QSAR was performed on a series of esters of 2-carboxamido-3-(1H-imidazole-1-yl) propanoic acid derivatives. These compounds have showed moderate and very good antifungal activity. The multiple linear regression (MLR) was used to generate the linear 2d-QSAR models. The dataset consists of 115 compounds with their antifungal activity (log MIC) against «Candida albicans» (ATCC SC5314). Descriptors were calculated, and different models were generated using Chemoffice, Avogadro, GaussView software. The selected model was validated. The study suggests that the increase in lipophilicity and the reduction in the electronic character of the substituent in R1, as well as the reduction in the steric hindrance of the substituent in R2 and its aromatic character, supporting the potentiation of the antifungal effect. The results of QSAR could help scientists to propose new compounds with higher antifungal activities intended for immunocompromised patients susceptible to multi-resistant nosocomial infections.

Keywords: quantitative structure–activity relationship, imidazole, antifungal, candida albicans (ATCC SC5314)

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Authors: Ricardo Merlo

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Attitude is a hypothetical construct that can be significantly measured to know the favorable or unfavorable predisposition that students have towards the teaching of sciences such as Physics. Although the state-of-the-art attitude test used in Physics teaching indicated different design and validation models in different groups of students, the analysis of the weight given to each dimension that supported the attitude was scarcely evaluated. Then, in this work, a methodology of attitude questionnaire construction process was proposed that allowed the teacher to design and validate the measurement instrument for different subjects of Physics at the university level developed in the classroom according to the weight considered to the affective, knowledge, and behavioural dimensions. Finally, questionnaire models were tested for the case of incoming university students, achieving significant results in the improvement of Physics teaching.

Keywords: attitude, physics teaching, motivation, academic performance

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Authors: Leila Jafari, Viliam Makis, G. B. Akram Khaleghei

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In this paper, we present a maintenance model of a two-unit series system with economic dependence. Unit#1, which is considered to be more expensive and more important, is subject to condition monitoring (CM) at equidistant, discrete time epochs and unit#2, which is not subject to CM, has a general lifetime distribution. The multivariate observation vectors obtained through condition monitoring carry partial information about the hidden state of unit#1, which can be in a healthy or a warning state while operating. Only the failure state is assumed to be observable for both units. The objective is to find an optimal opportunistic maintenance policy minimizing the long-run expected average cost per unit time. The problem is formulated and solved in the partially observable semi-Markov decision process framework. An effective computational algorithm for finding the optimal policy and the minimum average cost is developed and illustrated by a numerical example.

Keywords: condition-based maintenance, semi-Markov decision process, multivariate Bayesian control chart, partially observable system, two-unit system

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Authors: Snigdha Sahai, Devaki Chikkavenkatappa Yellappa

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This study outlines approaches for testing and validating stochastic models used in epidemiology, focusing on the integration and functional testing of simulation code. It details methods for combining simple functions into comprehensive simulations, distinguishing between deterministic and stochastic components, and applying tests to ensure robustness. Techniques include isolating stochastic elements, utilizing large sample sizes for validation, and handling special cases. Practical examples are provided using R code to demonstrate integration testing, handling of incorrect inputs, and special cases. The study emphasizes the importance of both functional and defensive programming to enhance code reliability and user-friendliness.

Keywords: computational epidemiology, epidemiology, public health, infectious disease modeling, statistical analysis, health data analysis, disease transmission dynamics, predictive modeling in health, population health modeling, quantitative public health, random sampling simulations, randomized numerical analysis, simulation-based analysis, variance-based simulations, algorithmic disease simulation, computational public health strategies, epidemiological surveillance, disease pattern analysis, epidemic risk assessment, population-based health strategies, preventive healthcare models, infection dynamics in populations, contagion spread prediction models, survival analysis techniques, epidemiological data mining, host-pathogen interaction models, risk assessment algorithms for disease spread, decision-support systems in epidemiology, macro-level health impact simulations, socioeconomic determinants in disease spread, data-driven decision making in public health, quantitative impact assessment of health policies, biostatistical methods in population health, probability-driven health outcome predictions

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Authors: Roien Qiam, Shoshi Mizokami

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Parking demand in the Central Business District (CBD) has enlarged with the increase of the number of private vehicles due to rapid economic growth, lack of an efficient public transport and traffic management system. This has resulted in low mobility, poor accessibility, serious congestion, high rates of traffic accident fatalities and injuries and air pollution, mainly because people have to drive slowly around to find a vacant spot. With parking pricing and enforcement policy, considerable advancement could be found, and on-street parking spaces could be managed efficiently and effectively. To evaluate parking demand and making parking policy, it is required to understand the current parking condition and driver’s behavior, understand how drivers choose their parking type and location as well as their behavior toward finding a vacant parking spot under parking charges and search times. This study illustrates the result from an observational, revealed and stated preference surveys and experiment. Attained data shows that there is a gap between supply and demand in parking and it has maximized. For the modeling of the parking decision, a choice model was constructed based on discrete choice modeling theory and multinomial logit model estimated by using SP survey data; the model represents the choice of an alternative among different alternatives which are priced on-street, off-street, and illegal parking. Individuals choose a parking type based on their preference concerning parking charges, searching times, access times and waiting times. The parking assignment model was obtained directly from behavioral model and is used in parking simulation. The study concludes with an evaluation of parking policy.

Keywords: CBD, parking demand forecast, parking policy, parking choice model

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Authors: Babak Mohajeri

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In recent years, the conventional business model of ownership has been changed towards accessibility in a variety of markets. Two trends can be observed in the evolution of this rental-like business model. Firstly, the technological development that enables the emergence of new business models. These new business models increasingly become agile and flexible. For example Spotify, an online music stream company provides consumers access to over millions of music tracks, conveniently through the smartphone, tablet or computer. Similarly, Car2Go, the car sharing company accesses its members with flexible and nearby sharing cars. The second trend is the increasing communication and connections via social networks. This trend enables a shift to peer-to-peer accessibility based business models. Conventionally, companies provide access for their customers to own companies products or services. In peer-to-peer model, nonetheless, companies facilitate access and connection across their customers to use other customers owned property or skills, competencies or services .The is so-called the sharing economy business model. The aim of this study is to investigate into a new and emerging type of the sharing economy model in which role of customers and service providers may dramatically change. This new model is called Collaborative Service Networks. We propose a mechanism for Collaborative Service Networks business model. Uber and Airbnb, two successful growing companies, have been selected for our case studies and their business models are analyzed. Finally, we study the emergence of the collaborative service networks in the manufacturing domain. Our finding results to a new manufacturing paradigm called social manufacturing.

Keywords: sharing economy, collaborative service networks, social manufacturing, manufacturing development

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Authors: Vinayak Malaghan, Digvijay Pawar

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Speed is the independent parameter which plays a vital role in the highway design. Design consistency of the highways is checked based on the variation in the operating speed. Often the design consistency fails to meet the driver’s expectation which results in the difference between operating and design speed. Literature reviews have shown that significant crashes take place in horizontal curves due to lack of design consistency. The paper focuses on continuous speed profile study on tangent to curve transition for both day and night daytime. Data is collected using GPS device which gives continuous speed profile and other parameters such as acceleration, deceleration were analyzed along with Tangent to Curve Transition. In this present study, models were developed to predict operating speed on tangents and horizontal curves as well as model indicating the speed reduction from tangent to curve based on continuous speed profile data. It is observed from the study that vehicle tends to decelerate from approach tangent to between beginning of the curve and midpoint of the curve and then accelerates from curve to tangent transition. The models generated were compared for both day and night and can be used in the road safety improvement by evaluating the geometric design consistency.

Keywords: operating speed, design consistency, continuous speed profile data, day and night time

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Authors: Daniel Zarzo Montes, Manuel Zarzo Castelló

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Proteins play a fundamental role in biology, but their structure is complex, and it is a challenge for teachers to conceptually explain the differences between their primary, secondary, tertiary, and quaternary structures. On the other hand, there are currently many computer programs to visualize the 3D structure of proteins, but they require advanced training and knowledge. Moreover, it becomes difficult to visualize the sequence of amino acids in these models, and how the protein conformation is reached. Given this drawback, a simple and instructive procedure is proposed in order to teach the protein structure to undergraduate and graduate students. For this purpose, insulin has been chosen because it is a protein that consists of 51 amino acids, a relatively small number. The methodology has consisted of the use of plastic atom models, which are frequently used in organic chemistry and biochemistry to explain the chirality of biomolecules. For didactic purposes, when the aim is to teach the biochemical foundations of proteins, a manipulative system seems convenient, starting from the chemical structure of amino acids. It has the advantage that the bonds between amino acids can be conveniently rotated, following the pattern marked by the 3D models. First, the 51 amino acids were modeled, and then they were linked according to the sequence of this protein. Next, the three disulfide bonds that characterize the stability of insulin have been established, and then the alpha-helix structure has been formed. In order to reach the tertiary 3D conformation of this protein, different interactive models available on the Internet have been visualized. In conclusion, the proposed methodology seems very suitable for biology and biochemistry students because they can learn the fundamentals of protein modeling by means of a manipulative procedure as a basis for understanding the functionality of proteins. This methodology would be conveniently useful for a biology or biochemistry laboratory practice, either at the pre-graduate or university level.

Keywords: protein structure, 3D model, insulin, biomolecule

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Authors: H. Al-Hajeri

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The computation of the effectiveness of turbulence enhancement surface features, such as ribs as means of promoting mixing and hence heat transfer, has attracted the continued attention of the engineering community. In this study, the simulation of a three-dimensional cooling passage is carried out employing a number of turbulence models including Durbin model. The cooling passage consists of a square section duct whose upper and lower surfaces feature staggered cuboid ribs. The main objective of this paper is to provide comparisons of the performance of the v2-f model against other established turbulence models as implemented in the commercial CFD code Ansys Fluent. The present study demonstrates that the v2-f model can successfully capture the isothermal air flow phenomena in flow over obstacles.

Keywords: CFD, cooling passage, Durbin model, turbulence model

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Authors: J. Y. Heo, H. G. Sung

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Numerical simulations have been performed for assessment of compressibility correction of two-equation turbulence models suitable for large scale separation flows perturbed by pintle strokes. In order to take into account pintle movement, a sliding mesh method was applied. The chamber pressure, mass flow rate, and thrust have been analyzed, and the response lag and sensitivity at the chamber and nozzle were estimated for a movable pintle. The nozzle performance for pintle reciprocating as its insertion and extraction processes, were analyzed to better understand the dynamic performance of the pintle nozzle.

Keywords: pintle, sliding mesh, turbulent model, compressibility correction

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Authors: Nabil Shawkat, Jamil Saquer

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Social media has accelerated our ability to engage with others and eliminated many communication barriers. On the other hand, the widespread use of social media resulted in an increase in online hate speech. This has drastic impacts on vulnerable individuals and societies. Therefore, it is critical to detect hate speech to prevent innocent users and vulnerable communities from becoming victims of hate speech. We investigate the performance of different deep learning and machine learning algorithms on three different datasets. Our results show that the BERT model gives the best performance among all the models by achieving an F1-score of 90.6% on one of the datasets and F1-scores of 89.7% and 88.2% on the other two datasets.

Keywords: hate speech, machine learning, deep learning, abusive words, social media, text classification

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Authors: Vishal Das, Tianyi Mao, Zhicheng Geng, Carmen Flores, Diego Pelloso, Fang Wang

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Accurate sell-in and sell-out forecasting is a ubiquitous problem in the retail industry. It is an important element of any demand planning activity. As a global food and beverage company, Nestlé has hundreds of products in each geographical location that they operate in. Each product has its sell-in and sell-out time series data, which are forecasted on a weekly and monthly scale for demand and financial planning. To address this challenge, Nestlé Chilein collaboration with Amazon Machine Learning Solutions Labhas developed their in-house solution of using machine learning models for forecasting. Similar products are combined together such that there is one model for each product category. In this way, the models learn from a larger set of data, and there are fewer models to maintain. The solution is scalable to all product categories and is developed to be flexible enough to include any new product or eliminate any existing product in a product category based on requirements. We show how we can use the machine learning development environment on Amazon Web Services (AWS) to explore a set of forecasting models and create business intelligence dashboards that can be used with the existing demand planning tools in Nestlé. We explored recent deep learning networks (DNN), which show promising results for a variety of time series forecasting problems. Specifically, we used a DeepAR autoregressive model that can group similar time series together and provide robust predictions. To further enhance the accuracy of the predictions and include domain-specific knowledge, we designed an ensemble approach using DeepAR and XGBoost regression model. As part of the ensemble approach, we interlinked the sell-out and sell-in information to ensure that a future sell-out influences the current sell-in predictions. Our approach outperforms the benchmark statistical models by more than 50%. The machine learning (ML) pipeline implemented in the cloud is currently being extended for other product categories and is getting adopted by other geomarkets.

Keywords: sell-in and sell-out forecasting, demand planning, DeepAR, retail, ensemble machine learning, time-series

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Authors: Ramin Vafadary, Maryam Khanbaghi

Abstract:

Forecasting electricity load is important for various purposes like planning, operation, and control. Forecasts can save operating and maintenance costs, increase the reliability of power supply and delivery systems, and correct decisions for future development. This paper compares various time series methods to forecast 24 hours ahead of electricity load. The methods considered are the Holt-Winters smoothing, SARIMA Modeling, LSTM Network, Fbprophet, and Tensorflow probability. The performance of each method is evaluated by using the forecasting accuracy criteria, namely, the mean absolute error and root mean square error. The National Renewable Energy Laboratory (NREL) residential energy consumption data is used to train the models. The results of this study show that the SARIMA model is superior to the others for 24 hours ahead forecasts. Furthermore, a Bagging technique is used to make the predictions more robust. The obtained results show that by Bagging multiple time-series forecasts, we can improve the robustness of the models for 24 hours ahead of electricity load forecasting.

Keywords: bagging, Fbprophet, Holt-Winters, LSTM, load forecast, SARIMA, TensorFlow probability, time series

Procedia PDF Downloads 93

Authors: Jannes Quer, Amir Niknejad, Marcus Weber

Abstract:

Computational Drug Design is often based on Molecular Dynamics simulations of molecular systems. Molecular Dynamics can be used to simulate, e.g., the binding and unbinding event of a small drug-like molecule with regard to the active site of an enzyme or a receptor. However, the time-scale of the overall binding event is many orders of magnitude longer than the time-scale of simulation. Thus, there is a need to speed-up molecular simulations. In order to speed up simulations, the molecular dynamics trajectories have to be ”steared” out of local minimizers of the potential energy surface – the so-called metastabilities – of the molecular system. Increasing the kinetic energy (temperature) is one possibility to accelerate simulated processes. However, with temperature the entropy of the molecular system increases, too. But this kind ”stearing” is not directed enough to stear the molecule out of the minimum toward the saddle point. In this article, we give a new mathematical idea, how a potential energy surface can be changed in such a way, that entropy is kept under control while the trajectories are still steared out of the metastabilities. In order to compute the unsteared transition behaviour based on a steared simulation, we propose to use extrapolation methods. In the end we mathematically show, that our method accelerates the simulations along the direction, in which the curvature of the potential energy surface changes the most, i.e., from local minimizers towards saddle points.

Keywords: extrapolation, Eyring-Kramers, metastability, multilevel sampling

Procedia PDF Downloads 326

Authors: Victoria Goodall, Paul Fatti, Norman Owen-Smith

Abstract:

Hidden Markov Models have become popular for the analysis of animal tracking data. These models are being used to model the movements of a variety of species in many areas around the world. A common assumption of the model is that the observations need to have regular time steps. In many ecological studies, this will not be the case. The objective of the research is to modify the movement model to allow for irregularly spaced locations and investigate the effect on the inferences which can be made about the latent states. A modification of the likelihood function to allow for these irregular spaced locations is investigated, without using interpolation or averaging the movement rate. The suitability of the modification is investigated using GPS tracking data for lion (Panthera leo) in South Africa, with many observations obtained during the night, and few observations during the day. Many nocturnal predator tracking studies are set up in this way, to obtain many locations at night when the animal is most active and is difficult to observe. Few observations are obtained during the day, when the animal is expected to rest and is potentially easier to observe. Modifying the likelihood function allows the popular Hidden Markov Model framework to be used to model these irregular spaced locations, making use of all the observed data.

Keywords: hidden Markov Models, irregular observations, animal movement modelling, nocturnal predator

Procedia PDF Downloads 242