Search results for: Multi-layer Perceptron (MLP) Neural Networks;Global Solar Radiation (GSR)

Authors: Dr.K.Sri Rama Krishna, J.Lakshmi Narayana, Dr.L.Pratap Reddy

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Microstrip lines, widely used for good reason, are broadband in frequency and provide circuits that are compact and light in weight. They are generally economical to produce since they are readily adaptable to hybrid and monolithic integrated circuit (IC) fabrication technologies at RF and microwave frequencies. Although, the existing EM simulation models used for the synthesis and analysis of microstrip lines are reasonably accurate, they are computationally intensive and time consuming. Neural networks recently gained attention as fast and flexible vehicles to microwave modeling, simulation and optimization. After learning and abstracting from microwave data, through a process called training, neural network models are used during microwave design to provide instant answers to the task learned.This paper presents simple and accurate ANN models for the synthesis and analysis of Microstrip lines to more accurately compute the characteristic parameters and the physical dimensions respectively for the required design specifications.

Keywords: Neural Models, Algorithms, Microstrip Lines, Analysis, Synthesis

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Authors: A. Joseph, D.B.L. Bong, D.A.A. Mat

Abstract:

Security has been an important issue and concern in the smart home systems. Smart home networks consist of a wide range of wired or wireless devices, there is possibility that illegal access to some restricted data or devices may happen. Password-based authentication is widely used to identify authorize users, because this method is cheap, easy and quite accurate. In this paper, a neural network is trained to store the passwords instead of using verification table. This method is useful in solving security problems that happened in some authentication system. The conventional way to train the network using Backpropagation (BPN) requires a long training time. Hence, a faster training algorithm, Resilient Backpropagation (RPROP) is embedded to the MLPs Neural Network to accelerate the training process. For the Data Part, 200 sets of UserID and Passwords were created and encoded into binary as the input. The simulation had been carried out to evaluate the performance for different number of hidden neurons and combination of transfer functions. Mean Square Error (MSE), training time and number of epochs are used to determine the network performance. From the results obtained, using Tansig and Purelin in hidden and output layer and 250 hidden neurons gave the better performance. As a result, a password-based user authentication system for smart home by using neural network had been developed successfully.

Keywords: Neural Network, User Authentication, Smart Home, Security

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Authors: N. Todorovic, I. Bikit, J. Nikolov, S. Forkapic, D. Mrdja, S. Todorovic

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Interventional cardiologists are at greater risk from radiation exposure as a result of the procedures they undertake than most other medical specialists. A study was performed to evaluate operator dose during interventional cardiology procedures and to establish methods of operator dose reduction with a radiation protective device. Different procedure technique and use of protective tools can explain big difference in the annual equivalent dose received by the professionals. Strategies to prevent and monitor radiation exposure, advanced protective shielding and effective radiation monitoring methods should be applied.

Keywords: absorbed dose rate measurements, annualequivalent dose, protective device.

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Authors: Thanut Kallaka, Ching-Jong Wang

Abstract:

High level and high velocity flood flows are potentially harmful to bridge piers as evidenced in many toppled piers, and among them the single-column piers were considered as the most vulnerable. The flood flow characteristic parameters including drag coefficient, scouring and vortex shedding are built into a pier-flood interaction model to investigate structural safety against flood hazards considering the effects of local scouring, hydrodynamic forces, and vortex induced resonance vibrations. By extracting the pier-flood simulation results embedded in a neural networks code, two cases of pier toppling occurred in typhoon days were reexamined: (1) a bridge overcome by flash flood near a mountain side; (2) a bridge washed off in flood across a wide channel near the estuary. The modeling procedures and simulations are capable of identifying the probable causes for the tumbled bridge piers during heavy floods, which include the excessive pier bending moments and resonance in structural vibrations.

Keywords: Bridge piers, Neural networks, Scour depth, Structural safety, Vortex shedding

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Authors: Ramanarayana Kandikattu, Lillykutty Jacob

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'Secure routing in Mobile Ad hoc networks' and 'Internet connectivity to Mobile Ad hoc networks' have been dealt separately in the past research. This paper proposes a light weight solution for secure routing in integrated Mobile Ad hoc Network (MANET)-Internet. The proposed framework ensures mutual authentication of Mobile Node (MN), Foreign Agent (FA) and Home Agent (HA) to avoid various attacks on global connectivity and employs light weight hop-by-hop authentication and end-to-end integrity to protect the network from most of the potential security attacks. The framework also uses dynamic security monitoring mechanism to monitor the misbehavior of internal nodes. Security and performance analysis show that our proposed framework achieves good security while keeping the overhead and latency minimal.

Keywords: Internet, Mobile Ad hoc Networks, Secure routing.

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Authors: A. A. Penin, A. S. Sidorenko

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A convenient and physically sound mathematical model of the external or I - V characteristic of solar cells generators is presented in this paper. This model is compared with the traditional model of p-n junction. The direct analytical calculation of load regime leads to a quadratic equation, which is importantly to simplify the calculations in the real time.

Keywords: A solar cell generator, I−V characteristic, activetwo-pole.

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Authors: Costa, E.S., Borges, E.N.M., Afonso, M.M.

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The modeling of sound radiation is of fundamental importance for understanding the propagation of acoustic waves and, consequently, develop mechanisms for reducing acoustic noise. The propagation of acoustic waves, are involved in various phenomena such as radiation, absorption, transmission and reflection. The radiation is studied through the linear equation of the acoustic wave that is obtained through the equation for the Conservation of Momentum, equation of State and Continuity. From these equations, is the Helmholtz differential equation that describes the problem of acoustic radiation. In this paper we obtained the solution of the Helmholtz differential equation for an infinite cylinder in a pulsating through free and homogeneous. The analytical solution is implemented and the results are compared with the literature. A numerical formulation for this problem is obtained using the Boundary Element Method (BEM). This method has great power for solving certain acoustical problems in open field, compared to differential methods. BEM reduces the size of the problem, thereby simplifying the input data to be worked and reducing the computational time used.

Keywords: Acoustic radiation, boundary element

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Authors: Chokri Slim

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The neural network's performance can be measured by efficiency and accuracy. The major disadvantages of neural network approach are that the generalization capability of neural networks is often significantly low, and it may take a very long time to tune the weights in the net to generate an accurate model for a highly complex and nonlinear systems. This paper presents a novel Neuro-fuzzy architecture based on Extended Kalman filter. To test the performance and applicability of the proposed neuro-fuzzy model, simulation study of nonlinear complex dynamic system is carried out. The proposed method can be applied to an on-line incremental adaptive learning for the prediction of financial time series. A benchmark case studie is used to demonstrate that the proposed model is a superior neuro-fuzzy modeling technique.

Keywords: Neuro-fuzzy, Extended Kalman filter, nonlinear systems, financial time series.

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Authors: Kumaresh Sarmah, Kandarpa Kumar Sarma

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Artificial Neural Network (ANN)s are best suited for prediction and optimization problems. Trained ANNs have found wide spread acceptance in several antenna design systems. Four parameters namely antenna radiation resistance, loss resistance, efficiency, and inductance can be used to design an antenna layout though there are several other parameters available. An ANN can be trained to provide the best and worst case precisions of an antenna design problem defined by these four parameters. This work describes the use of an ANN to generate the four mentioned parameters for a loop antenna for the specified frequency range. It also provides insights to the prediction of best and worst-case design problems observed in applications and thereby formulate a model for physical layout design of a loop antenna.

Keywords: MLP, ANN, parameter, prediction, optimization.

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Authors: Ren Jian, Yang Shulin

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In this paper, the difference between the Alternating Direction Method (ADM) and the Non-Splitting Method (NSM) is investigated, while both methods applied to the simulations for 2-D multimaterial radiation diffusion issues. Although the ADM have the same accuracy orders with the NSM on the uniform meshes, the accuracy of ADM will decrease on the distorted meshes or the boundary of domain. Numerical experiments are carried out to confirm the theoretical predication.

Keywords: Alternating Direction Method, Non-SplittingMethod, Radiation Diffusion.

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Authors: Sonia Manhas, Parvinder S. Sandhu, Vinay Chopra, Nirvair Neeru

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The cost of developing the software from scratch can be saved by identifying and extracting the reusable components from already developed and existing software systems or legacy systems [6]. But the issue of how to identify reusable components from existing systems has remained relatively unexplored. We have used metric based approach for characterizing a software module. In this present work, the metrics McCabe-s Cyclometric Complexity Measure for Complexity measurement, Regularity Metric, Halstead Software Science Indicator for Volume indication, Reuse Frequency metric and Coupling Metric values of the software component are used as input attributes to the different types of Neural Network system and reusability of the software component is calculated. The results are recorded in terms of Accuracy, Mean Absolute Error (MAE) and Root Mean Squared Error (RMSE).

Keywords: Software reusability, Neural Networks, MAE, RMSE, Accuracy.

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Authors: A. A. Penin

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An empirical linearly-hyperbolic approximation of the I - V characteristic of a solar cell is presented. This approximation is based on hyperbolic dependence of a current of p-n junctions on voltage for large currents. Such empirical approximation is compared with the early proposed formal linearly-hyperbolic approximation of a solar cell. The expressions defining laws of change of parameters of formal approximation at change of a photo current of family of characteristics are received. It allows simplifying a finding of parameters of approximation on actual curves, to specify their values. Analytical calculation of load regime for linearly - hyperbolic model leads to quadratic equation. Also, this model allows to define soundly a deviation from the maximum power regime and to compare efficiency of regimes of solar cells with different parameters.

Keywords: a solar cell generator, I − V characteristic, p − n junction, approximation

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Authors: Helyane B. Borges, Julio Cesar Nievola

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Hierarchical classification is a problem with applications in many areas as protein function prediction where the dates are hierarchically structured. Therefore, it is necessary the development of algorithms able to induce hierarchical classification models. This paper presents experimenters using the algorithm for hierarchical classification called Multi-label Hierarchical Classification using a Competitive Neural Network (MHC-CNN). It was tested in ten datasets the Gene Ontology (GO) Cellular Component Domain. The results are compared with the Clus-HMC and Clus-HSC using the hF-Measure.

Keywords: Hierarchical Classification, Competitive Neural Network, Global Classifier.

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Authors: Rehab I. Abdul Rahman, Mazhar B. Tayel

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This paper presents a method of hardening the 8051 micro-controller, able to assure reliable operation in the presence of bit flips caused by radiation. Aiming at avoiding such faults in the 8051 micro-controller, Hamming code protection was used in its SRAM memory and registers. A VHDL code has been used for this hamming code protection.

Keywords: Radiation, hardening, bitflip, hamming code.

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Authors: Zanariah Mohd Yusof, Siti Khuzaimah Soid, Ahmad Sukri Abd Aziz, Seripah Awang Kechil

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Unsteady magnetohydrodynamics (MHD) boundary layer flow and heat transfer over a continuously stretching surface in the presence of radiation is examined. By similarity transformation, the governing partial differential equations are transformed to a set of ordinary differential equations. Numerical solutions are obtained by employing the Runge-Kutta-Fehlberg method scheme with shooting technique in Maple software environment. The effects of unsteadiness parameter, radiation parameter, magnetic parameter and Prandtl number on the heat transfer characteristics are obtained and discussed. It is found that the heat transfer rate at the surface increases as the Prandtl number and unsteadiness parameter increase but decreases with magnetic and radiation parameter.

Keywords: Heat transfer, magnetohydrodynamics, radiation, unsteadiness.

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Authors: Ahmad M. Khalil, Ahmad M. Alshamali, Marwan H. Gagaa

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We investigated oxidative DNA damage caused by radio frequency radiation using 8-oxo-7, 8-dihydro-2'- deoxyguanosine (8-oxodG) generated in mice tissues after exposure to 900 MHz mobile phone radio frequency in three independent experiments. The RF was generated by a Global System for Mobile Communication (GSM) signal generator. The radio frequency field was adjusted to 25 V/m. The whole body specific absorption rate (SAR) was 1.0 W/kg. Animals were exposed to this field for 30 min daily for 30 days. 24 h post-exposure, blood serum, brain and spleen were removed and DNA was isolated. Enzyme-linked immunosorbent assay (ELISA) was used to measure 8-oxodG concentration. All animals survived the whole experimental period. The body weight of animals did not change significantly at the end of the experiment. No statistically significant differences observed in the levels of oxidative stress. Our results are not in favor of the hypothesis that 900 MHz RF induces oxidative damage.

Keywords: Mice, Mobile phone radiation, oxidative stress, 8-oxo-7, 8-dihydro-2'-deoxyguanosine

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Authors: Carlos Machado, José A. Mendes

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Home Automation is a field that, among other subjects, is concerned with the comfort, security and energy requirements of private homes. The configuration of automatic functions in this type of houses is not always simple to its inhabitants requiring the initial setup and regular adjustments. In this work, the ubiquitous computing system vision is used, where the users- action patterns are captured, recorded and used to create the contextawareness that allows the self-configuration of the home automation system. The system will try to free the users from setup adjustments as the home tries to adapt to its inhabitants- real habits. In this paper it is described a completely automated process to determine the light state and act on them, taking in account the users- daily habits. Artificial Neural Network (ANN) is used as a pattern recognition method, classifying for each moment the light state. The work presented uses data from a real house where a family is actually living.

Keywords: ANN, Home Automation, Neural Systems, PatternRecognition, Ubiquitous Computing.

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Authors: T. Zalabsky, P. Bezousek, T. Shejbal

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The paper describes new concept of the ribbon beam antenna for RFID technology. Antenna is located near to railway lines to monitor tags situated on trains. Antenna works at 2.45 GHz and it is fabricated by microstrip technology. Antenna contains two same mirrored parts having the same radiation patterns. Each part consists of three dielectric layers. The first layer has on one side radiation elements. The second layer is only for mechanical construction and it sets optimal electromagnetic field for each radiating elements. The third layer has on its top side a ground plane and on the bottom side a microstrip circuit used for individual radiation elements feeding.

Keywords: RFID, cosecant radiation pattern, ribbon beam, patch antenna, microstrip.

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Authors: Florin Gorunescu

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Diagnosis can be achieved by building a model of a certain organ under surveillance and comparing it with the real time physiological measurements taken from the patient. This paper deals with the presentation of the benefits of using Data Mining techniques in the computer-aided diagnosis (CAD), focusing on the cancer detection, in order to help doctors to make optimal decisions quickly and accurately. In the field of the noninvasive diagnosis techniques, the endoscopic ultrasound elastography (EUSE) is a recent elasticity imaging technique, allowing characterizing the difference between malignant and benign tumors. Digitalizing and summarizing the main EUSE sample movies features in a vector form concern with the use of the exploratory data analysis (EDA). Neural networks are then trained on the corresponding EUSE sample movies vector input in such a way that these intelligent systems are able to offer a very precise and objective diagnosis, discriminating between benign and malignant tumors. A concrete application of these Data Mining techniques illustrates the suitability and the reliability of this methodology in CAD.

Keywords: Endoscopic ultrasound elastography, exploratorydata analysis, neural networks, non-invasive cancer detection.

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Authors: Hossein Lotfizadeh, André McDonald, Amit Kumar

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Renewable energy resources, which can supplement space and water heating for residential buildings, can have a noticeable impact on natural gas consumption and air pollution. This study considers a technical analysis of a combined solar water heating system with evacuated tube solar collectors for different solar coverage, ranging from 20% to 100% of the total roof area of a typical residential building located in Edmonton, Alberta, Canada. The alternative heating systems were conventional (non-condensing) and condensing tankless water heaters and condensing boilers that were coupled to solar water heating systems. The performance of the alternative heating systems was compared to a traditional heating system, consisting of a conventional boiler, applied to houses of various gross floor areas. A comparison among the annual natural gas consumption, carbon dioxide (CO₂) mitigation, and emissions for the various house sizes indicated that the combined solar heating system can reduce the natural gas consumption and CO₂ emissions, and increase CO₂ mitigation for all the systems that were studied. The results suggest that solar water heating systems are potentially beneficial for residential heating system applications in terms of energy savings and CO₂ mitigation.

Keywords: CO2 emissions, CO2 mitigation, natural gas consumption, solar water heating system, tankless water heater.

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Authors: Mathew Wakefield, Matthew Mitchell, Lisa Wise, Christopher McCarthy

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This paper aims to provide an interpretation of artificial neural networks (ANNs) and explore some of its implications. The interpretation views ANNs as a memory which encodes instances of experience. An experiment explores the behavior of encoding and retrieval of instances from memory. A localised representation ANN is created that allows control over encoding and retrieved memory sample size and is experimented with using the MNIST digits dataset. The relationship between input familiarity, conflict within retrieved samples, and error rates is described and demonstrated to be an effective driver for memory encoding. Results indicate that selective encoding and retrieval samples that allow detection of memory conflicts produce optimal performance, and that error rates are normally distributed with input familiarity and conflict. By using input familiarity and sample consistency to guide memory encoding, the number of encoding trials on the dataset were reduced to 18.33% of the training data while maintaining good recognition performance on the test data.

Keywords: Artificial Neural Networks, ANNs, representation, memory, conflict monitoring, confidence.

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Authors: Mohammad Heidari

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Horizontal wells are proven to be better producers because they can be extended for a long distance in the pay zone. Engineers have the technical means to forecast the well productivity for a given horizontal length. However, experiences have shown that the actual production rate is often significantly less than that of forecasted. It is a difficult task, if not impossible to identify the real reason why a horizontal well is not producing what was forecasted. Often the source of problem lies in the drilling of horizontal section such as permeability reduction in the pay zone due to mud invasion or snaky well patterns created during drilling. Although drillers aim to drill a constant inclination hole in the pay zone, the more frequent outcome is a sinusoidal wellbore trajectory. The two factors, which play an important role in wellbore tortuosity, are the inclination and side force at bit. A constant inclination horizontal well can only be drilled if the bit face is maintained perpendicular to longitudinal axis of bottom hole assembly (BHA) while keeping the side force nil at the bit. This approach assumes that there exists no formation force at bit. Hence, an appropriate BHA can be designed if bit side force and bit tilt are determined accurately. The Artificial Neural Network (ANN) is superior to existing analytical techniques. In this study, the neural networks have been employed as a general approximation tool for estimation of the bit side forces. A number of samples are analyzed with ANN for parameters of bit side force and the results are compared with exact analysis. Back Propagation Neural network (BPN) is used to approximation of bit side forces. Resultant low relative error value of the test indicates the usability of the BPN in this area.

Keywords: Artificial Neural Network, BHA, Horizontal Well, Stabilizer.

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Authors: B. I. Lee, S. I. Kim, D. H. Suh, J. I. Kim, Y. K. Lim

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A total of 33,680 nuclear power plants (NPPs) workers were monitored and recorded from 1990 to 2007. According to the record, the average individual radiation dose has been decreasing continually from it 3.20 mSv/man in 1990 to 1.12 mSv/man at the end of 2007. After the International Commission on Radiological Protection (ICRP) 60 recommendation was generalized in South Korea, no nuclear power plant workers received above 20 mSv radiation, and the numbers of relatively highly exposed workers have been decreasing continuously. The age distribution of radiation workers in nuclear power plants was composed of mainly 20-30- year-olds (83%) for 1990 ~ 1994 and 30-40-year-olds (75%) for 2003 ~ 2007. The difference in individual average dose by age was not significant. Most (77%) of NPP radiation exposures from 1990 to 2007 occurred mostly during the refueling period. With regard to exposure type, the majority of exposures were external exposures, representing 95% of the total exposures, while internal exposures represented only 5%. External effective dose was affected mainly by gamma radiation exposure, with an insignificant amount of neutron exposure. As for internal effective dose, tritium (3H) in the pressurized heavy water reactor (PHWR) was the biggest cause of exposure.

Keywords: Dose distribution, External exposure, Nuclear powerplant, Occupational radiation dose

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Authors: Aqsa Ali, Aleem Mushtaq, Attaullah Memon, Monna

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In this paper, we present a low cost design for a smart glove that can perform sign language recognition to assist the speech impaired people. Specifically, we have designed and developed an Assistive Hand Gesture Interpreter that recognizes hand movements relevant to the American Sign Language (ASL) and translates them into text for display on a Thin-Film-Transistor Liquid Crystal Display (TFT LCD) screen as well as synthetic speech. Linear Bayes Classifiers and Multilayer Neural Networks have been used to classify 11 feature vectors obtained from the sensors on the glove into one of the 27 ASL alphabets and a predefined gesture for space. Three types of features are used; bending using six bend sensors, orientation in three dimensions using accelerometers and contacts at vital points using contact sensors. To gauge the performance of the presented design, the training database was prepared using five volunteers. The accuracy of the current version on the prepared dataset was found to be up to 99.3% for target user. The solution combines electronics, e-textile technology, sensor technology, embedded system and machine learning techniques to build a low cost wearable glove that is scrupulous, elegant and portable.

Keywords: American sign language, assistive hand gesture interpreter, human-machine interface, machine learning, sensing glove.

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Authors: Kai-Long Hsiao

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In this study, an analysis has been performed for free convection with radiation effect over a thermal forming nonlinearly stretching sheet. Parameters n, k0, Pr, G represent the dominance of the nonlinearly effect, radiation effect, heat transfer and free convection effects which have been presented in governing equations, respectively. The similarity transformation and the finite-difference methods have been used to analyze the present problem. From the results, we find that the effects of parameters n, k0, Pr, Ec and G to the nonlinearly stretching sheet. The increase of Prandtl number Pr, free convection parameter G or radiation parameter k0 resulting in the increase of heat transfer effects, but increase of the viscous dissipation number Ec will decrease of heat transfer effect.

Keywords: Nonlinearly stretching sheet, Free convection, Finite-difference, Radiation effect.

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Authors: Ventura Assuncao

Abstract:

In automotive systems almost all steps concerning the calibration of several control systems, e.g., low idle governor or boost pressure governor, are made with the vehicle because the timeto- production and cost requirements on the projects do not allow for the vehicle analysis necessary to build reliable models. Here is presented a procedure using parametric and NN (neural network) models that enables the generation of vehicle system models based on normal ECU engine control unit) vehicle measurements. These models are locally valid and permit pre and follow-up calibrations so that, only the final calibrations have to be done with the vehicle.

Keywords: Automotive systems, neuro-hybrid models, demodulator, nonlinear systems, identification, and neural networks.

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Authors: Norbik Bashah, Idris Bharanidharan Shanmugam, Abdul Manan Ahmed

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Intrusion Detection Systems are increasingly a key part of systems defense. Various approaches to Intrusion Detection are currently being used, but they are relatively ineffective. Artificial Intelligence plays a driving role in security services. This paper proposes a dynamic model Intelligent Intrusion Detection System, based on specific AI approach for intrusion detection. The techniques that are being investigated includes neural networks and fuzzy logic with network profiling, that uses simple data mining techniques to process the network data. The proposed system is a hybrid system that combines anomaly, misuse and host based detection. Simple Fuzzy rules allow us to construct if-then rules that reflect common ways of describing security attacks. For host based intrusion detection we use neural-networks along with self organizing maps. Suspicious intrusions can be traced back to its original source path and any traffic from that particular source will be redirected back to them in future. Both network traffic and system audit data are used as inputs for both.

Keywords: Intrusion Detection, Network Security, Data mining, Fuzzy Logic.

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Authors: P. Selvam, S. Senthil Kumar

Abstract:

Maximum Power Point Tracking (MPPT) has played a vital role to enhance the efficiency of solar photovoltaic (PV) power generation under varying atmospheric temperature and solar irradiation. However, it is hard to track the maximum power point using conventional linear controllers due to the natural inheritance of nonlinear I-V and P-V characteristics of solar PV systems. Fuzzy Logic Controller (FLC) is suitable for nonlinear system control applications and eliminating oscillations, circuit complexities present in the conventional perturb and observation and incremental conductance methods respectively. Hence, in this paper, FLC is proposed for tracking exact MPPT of solar PV power generation system under varying solar irradiation conditions. The effectiveness of the proposed FLC-based MPPT controller is validated through simulation and analysis using MATLAB/Simulink.

Keywords: Fuzzy logic controller, maximum power point tracking, photovoltaic.

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Authors: R. Ramaprabha

Abstract:

This paper presents an extraction of maximum energy from Solar Photovoltaic Array (SPVA) under partial shaded conditions by optimum selection of array size using Particle Swarm Optimization (PSO) technique. In this paper a detailed study on the output reduction of different SPVA configurations under partial shaded conditions have been carried out. A generalized MATLAB M-code based software model has been used for any required array size, configuration, shading patterns and number of bypass diodes. Comparative study has been carried out on different configurations by testing several shading scenarios. While the number of shading patterns and the rate of change are very low for stationary SPVA but these may be quite large for SPVA mounted on a mobile platforms. This paper presents the suitability of PSO technique to select optimum configuration for mobile arrays by calculating the global peak (GP) of different configurations and to transfer maximum power to the load.

Keywords: Global peak, Mobile PV arrays, Partial shading, optimization, PSO.

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Authors: Nishant Rodrigues, Nicole Spanedda, Chilukuri K. Mohan, Arindam Chakraborty

Abstract:

A crucial objective in quantum chemistry is the computation of the energy levels of chemical systems. This task requires electron-repulsion integrals as inputs and the steep computational cost of evaluating these integrals poses a major numerical challenge in efficient implementation of quantum chemical software. This work presents a moment-based machine learning approach for the efficient evaluation of electron-repulsion integrals. These integrals were approximated using linear combinations of a small number of moments. Machine learning algorithms were applied to estimate the coefficients in the linear combination. A random forest approach was used to identify promising features using a recursive feature elimination approach, which performed best for learning the sign of each coefficient, but not the magnitude. A neural network with two hidden layers was then used to learn the coefficient magnitudes, along with an iterative feature masking approach to perform input vector compression, identifying a small subset of orbitals whose coefficients are sufficient for the quantum state energy computation. Finally, a small ensemble of neural networks (with a median rule for decision fusion) was shown to improve results when compared to a single network.

Keywords: Quantum energy calculations, atomic orbitals, electron-repulsion integrals, ensemble machine learning, random forests, neural networks, feature extraction.

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