Search results for: photogrammetry approach.

Authors: Milan Paudel, Fook Fah Yap, Anil K. Bastola

Abstract:

The difficulties in riding small wheel bicycles and their lesser stability have been perceived for a long time. Although small wheel bicycles are designed using the similar approach and guidelines that have worked well for big wheel bicycles, the performance of the big wheelers and the smaller wheelers are markedly different. Since both the big wheelers and small wheelers have same fundamental geometry, most blame the small wheel for this discrepancy in the performance. This paper reviews existing guidelines for bicycle design, especially the front steering geometry for the bicycle, and provides a systematic and quantitative analysis of different wheel sized bicycles. A validated mathematical model has been used as a tool to assess the dynamic performance of the bicycles in term of their self-stability. The results obtained were found to corroborate the subjective perception of cyclists for small wheel bicycles. The current approach for small wheel bicycle design requires higher speed to be self-stable. However, it was found that increasing the headtube angle and selecting a proper trail could improve the dynamic performance of small wheel bicycles. A range of parameters for front steering geometry has been identified for small wheel bicycles that have comparable stability as big wheel bicycles. Interestingly, most of the identified geometries are found to be beyond the ISO recommended range and seem to counter the current approach of small wheel bicycle design. Therefore, it was successfully shown that the guidelines for big wheelers do not translate directly to small wheelers, but careful selection of the front geometry could make small wheel bicycles as stable as big wheel bicycles.

Keywords: Big wheel bicycle, design approach, ISO requirements, small wheel bicycle, stability and performance.

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Authors: A.M. Al-Fahed Nuseirat, R. Abu-Zitar

Abstract:

In this paper the design of maximally flat linear phase finite impulse response (FIR) filters is considered. The problem is handled with totally two different approaches. The first one is completely deterministic numerical approach where the problem is formulated as a Linear Complementarity Problem (LCP). The other one is based on a combination of Markov Random Fields (MRF's) approach with messy genetic algorithm (MGA). Markov Random Fields (MRFs) are a class of probabilistic models that have been applied for many years to the analysis of visual patterns or textures. Our objective is to establish MRFs as an interesting approach to modeling messy genetic algorithms. We establish a theoretical result that every genetic algorithm problem can be characterized in terms of a MRF model. This allows us to construct an explicit probabilistic model of the MGA fitness function and introduce the Ising MGA. Experimentations done with Ising MGA are less costly than those done with standard MGA since much less computations are involved. The least computations of all is for the LCP. Results of the LCP, random search, random seeded search, MGA, and Ising MGA are discussed.

Keywords: Filter design, FIR digital filters, LCP, Ising model, MGA, Ising MGA.

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Authors: Mahawish Masud, Muhammad Iqbal, M. U. Khan, Farooque Azam

Abstract:

Manual writing of test cases from functional requirements is a time-consuming task. Such test cases are not only difficult to write but are also challenging to maintain. Test cases can be drawn from the functional requirements that are expressed in natural language. However, manual test case generation is inefficient and subject to errors.  In this paper, we have presented a systematic procedure that could automatically derive test cases from user stories. The user stories are specified in a restricted natural language using a well-defined template.  We have also presented a detailed methodology for writing our test ready user stories. Our tool “Test-o-Matic” automatically generates the test cases by processing the restricted user stories. The generated test cases are executed by using open source Selenium IDE.  We evaluate our approach on a case study, which is an open source web based application. Effectiveness of our approach is evaluated by seeding faults in the open source case study using known mutation operators.  Results show that the test case generation from restricted user stories is a viable approach for automated testing of web applications.

Keywords: Automated testing, natural language, user story modeling, software engineering, software testing, test case specification, transformation and automation, user story, web application testing.

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Authors: Mohammed Qasim, Kyoung-Dae Kim

Abstract:

In this paper, we present the design of the super-ellipsoidal potential function (SEPF), that can be used for autonomous collision avoidance of an unmanned aerial vehicle (UAV) in a 3-dimensional space. In the design of SEPF, we have the full control over the shape and size of the potential function. In particular, we can adjust the length, width, height, and the amount of flattening at the tips of the potential function so that the collision avoidance motion vector generated from the potential function can be adjusted accordingly. Based on the idea of the SEPF, we also propose an approach for the local autonomy of a UAV for its collision avoidance when the UAV is teleoperated by a human operator. In our proposed approach, a teleoperated UAV can not only avoid collision autonomously with other surrounding objects but also track the operator’s control input as closely as possible. As a result, an operator can always be in control of the UAV for his/her high-level guidance and navigation task without worrying too much about the UAVs collision avoidance while it is being teleoperated. The effectiveness of the proposed approach is demonstrated through a human-in-the-loop simulation of quadrotor UAV teleoperation using virtual robot experimentation platform (v-rep) and Matlab programs.

Keywords: Artificial potential function, autonomy, collision avoidance, teleoperation, quadrotor, UAV.

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Authors: Uday Hameed Farhan, Majid Tolouei-Rad, Simona O'Brien

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Modular fixtures (MFs) are very important tools in manufacturing processes in terms of reduction the cost and the production time. This paper introduces an automated approach for assembling MFs elements by employing SolidWorks as a powerful 3D CAD software. Visual Basic (VB) programming language was applied integrating with SolidWorks API (Application programming interface) functions. This integration allowed creating plug-in file and generating new menus in the SolidWorks environment. The menus allow the user to select, insert, and assemble MFs elements.

Keywords: Assembly automation, modular fixtures, SolidWorks, Visual Basic.

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Authors: Damith Senanayake, Lakmal Muthugama, Laksheen Mendis, Tiroshan Madushanka

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Customer churn prediction is one of the most useful areas of study in customer analytics. Due to the enormous amount of data available for such predictions, machine learning and data mining have been heavily used in this domain. There exist many machine learning algorithms directly applicable for the problem of customer churn prediction, and here, we attempt to experiment on a novel approach by using a cognitive learning based technique in an attempt to improve the results obtained by using a combination of supervised learning methods, with cognitive unsupervised learning methods.

Keywords: Growing Self Organizing Maps, Kernel Methods, Churn Prediction.

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Authors: Hamed Alqahtani, Manolya Kavakli-Thorne

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The large pose discrepancy is one of the critical challenges in face recognition during video surveillance. Due to the entanglement of pose attributes with identity information, the conventional approaches for pose-independent representation lack in providing quality results in recognizing largely posed faces. In this paper, we propose a practical approach to disentangle the pose attribute from the identity information followed by synthesis of a face using a classifier network in latent space. The proposed approach employs a modified generative adversarial network framework consisting of an encoder-decoder structure embedded with a classifier in manifold space for carrying out factorization on the latent encoding. It can be further generalized to other face and non-face attributes for real-life video frames containing faces with significant attribute variations. Experimental results and comparison with state of the art in the field prove that the learned representation of the proposed approach synthesizes more compelling perceptual images through a combination of adversarial and classification losses.

Keywords: Video surveillance, disentanglement, face detection.

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Authors: Yang Zhang, Yuncai Liu

Abstract:

Accurately predicting non-peak traffic is crucial to daily traffic for all forecasting models. In the paper, least squares support vector machines (LS-SVMs) are investigated to solve such a practical problem. It is the first time to apply the approach and analyze the forecast performance in the domain. For comparison purpose, two parametric and two non-parametric techniques are selected because of their effectiveness proved in past research. Having good generalization ability and guaranteeing global minima, LS-SVMs perform better than the others. Providing sufficient improvement in stability and robustness reveals that the approach is practically promising.

Keywords: Parametric and Nonparametric Techniques, Non-peak Traffic Forecasting

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Authors: Selim Yannier, Asif Sabanovic, Ahmet Onat, Muhammet Bastan

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In this work, we suggested a new approach for the control of a mobile robot capable of being a building block of an intelligent agent. This approach includes obstacle avoidance and goal tracking implemented as two different sliding mode controllers. A geometry based behavior arbitration is proposed for fusing the two outputs. Proposed structure is tested on simulations and real robot. Results have confirmed the high performance of the method.

Keywords: Autonomous Mobile Robot, Behavior Based Control, Fast Local Obstacle Avoidance, Sliding Mode Control.

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Authors: K. N. Penna, J. P. English

Abstract:

The destruction of the Juukan Gorge rock shelters in 2020 has catalysed impetus within Australian society for a significant change in engagement with Indigenous Peoples, and the approach to Indigenous cultural heritage, both within the Pilbara region and more broadly across Australia. Culture-based and people-centred approaches are inherent to inclusive sustainable development and Free, Prior, Informed Consent, outcomes encouraged by international and local recommendations on the human rights and cultural heritage preservation of Indigenous peoples. In this paper, we present an interpretive model of an evolved process for mining project development, incorporating culture-based and people-centred approaches, based on the Theory U system change method. The evolved process advocates a change in organisational mindset and culture, and a comprehensive understanding of Indigenous Peoples’ culture and values, as the foundations for increasing their influence and achieving mutually beneficial developments.

Keywords: Indigenous Engagement, mining industry, culture-based approach, people-centred approach, Theory U.

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Authors: Amal A. Abdel-Sattar

Abstract:

The curriculum of architecture department in Prince Sultan University includes ‘Building Surveying’ course which is usually a part of civil engineering courses. As a fundamental requirement of the course, it requires a strong background in mathematics and physics, which are not usually preferred subjects to the architecture students and many of them are not giving the required and necessary attention to these courses during their preparation year before commencing their architectural study. This paper introduces the concept and the methodology of the student-centered learning approach in the course of building surveying for architects. One of the major outcomes is the improvement in the students’ involvement in the course and how this will cover and strength their analytical weak points and improve their mathematical skills. The study is conducted through three semesters with a total number of 99 students. The effectiveness of the student-centered learning approach is studied using the student survey at the end of each semester and teacher observations. This survey showed great acceptance of the students for these methods. Also, the teachers observed a great improvement in the students’ mathematical abilities and how keener they became in attending the classes which were clearly reflected on the low absence record.

Keywords: Architecture, building surveying, student-centered learning, teaching, and learning.

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Authors: Chien-Wei Hung, Fu-Hau Hsu, Chuan-Sheng Wang, Chia-Hao Lee

Abstract:

Nowadays, the abuse of keyloggers is one of the most widespread approaches to steal sensitive information. In this paper, we propose an On-Screen Prompts Approach to Keyloggers (OSPAK) and its analysis, which is installed in public computers. OSPAK utilizes a canvas to cue users when their keystrokes are going to be logged or ignored by OSPAK. This approach can protect computers against recoding sensitive inputs, which obfuscates keyloggers with letters inserted among users' keystrokes. It adds a canvas below each password field in a webpage and consists of three parts: two background areas, a hit area and a moving foreground object. Letters at different valid time intervals are combined in accordance with their time interval orders, and valid time intervals are interleaved with invalid time intervals. It utilizes animation to visualize valid time intervals and invalid time intervals, which can be integrated in a webpage as a browser extension. We have tested it against a series of known keyloggers and also performed a study with 95 users to evaluate how easily the tool is used. Experimental results made by volunteers show that OSPAK is a simple approach.

Keywords: Authentication, computer security, keylogger, privacy, information leakage.

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Authors: Xiaoou Li, Wen Yu

Abstract:

Crude oil blending is an important unit operation in petroleum refining industry. A good model for the blending system is beneficial for supervision operation, prediction of the export petroleum quality and realizing model-based optimal control. Since the blending cannot follow the ideal mixing rule in practice, we propose a static neural network to approximate the blending properties. By the dead-zone approach, we propose a new robust learning algorithm and give theoretical analysis. Real data of crude oil blending is applied to illustrate the neuro modeling approach.

Keywords: Neural networks, modeling, stability, crude oil.

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Authors: Xing Jiankuan, Qin Zheng, Zhang Jinxue

Abstract:

Decentralized Tuple Space (DTS) implements tuple space model among a series of decentralized hosts and provides the logical global shared tuple repository. Replication has been introduced to promote performance problem incurred by remote tuple access. In this paper, we propose a replication approach of DTS allowing replication policies self-adapting. The accesses from users or other nodes are monitored and collected to contribute the decision making. The replication policy may be changed if the better performance is expected. The experiments show that this approach suitably adjusts the replication policies, which brings negligible overhead.

Keywords: Decentralization, Replication Management, SelfAdaption, Tuple Space.

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Authors: Prabh Preet Singh, Harpreet Kaur

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This paper presents a method for single image dehazing based on dark channel prior (DCP). The property that the intensity of the dark channel gives an approximate thickness of the haze is used to estimate the transmission and atmospheric light. Instead of constant atmospheric light, the proposed method employs scene depth to estimate spatially varying atmospheric light as it truly occurs in nature. Haze imaging model together with the soft matting method has been used in this work to produce high quality haze free image. Experimental results demonstrate that the proposed approach produces better results than the classic DCP approach as color fidelity and contrast of haze free image are improved and no over-saturation in the sky region is observed. Further, lifting Haar wavelet transform is employed to reduce overall execution time by a factor of two to three as compared to the conventional approach.

Keywords: Depth based atmospheric light, dark channel prior, lifting wavelet.

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Authors: Wei Lifan, Zhang Huaiyu, Yang Yunbin, Li Jia

Abstract:

Through the analysis of the process digital design based on digital mockup, the fact indicates that a distributed cooperative supporting environment is the foundation conditions to adopt design approach based on DMU. Data access authorization is concerned firstly because the value and sensitivity of the data for the enterprise. The access control for administrators is often rather weak other than business user. So authors established an enhanced system to avoid the administrators accessing the engineering data by potential approach and without authorization. Thus the data security is improved.

Keywords: access control, DMU, PLM, virtual prototype.

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Authors: Ridha Ghayoula, Mbarek Traii, Ali Gharsallah

Abstract:

In this paper, we intend to study the synthesis of the multibeam arrays. The synthesis implementation-s method for this type of arrays permits to approach the appropriated radiance-s diagram. The used approach is based on neural network that are capable to model the multibeam arrays, consider predetermined general criteria-s, and finally it permits to predict the appropriated diagram from the neural model. Our main contribution in this paper is the extension of a synthesis model of these multibeam arrays.

Keywords: Multibeam, modelling, neural networks, synthesis, antennas.

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Authors: Olumide Simeon Ogunnusi, Shukor Abd Razak, Michael Kolade Adu

Abstract:

Inter-agent communication manager facilitates communication among mobile agents via message passing mechanism. Until now, all Foundation for Intelligent Physical Agents (FIPA) compliant agent systems are capable of exchanging messages following the standard format of sending and receiving messages. Previous works tend to secure messages to be exchanged among a community of collaborative agents commissioned to perform specific tasks using cryptosystems. However, the approach is characterized by computational complexity due to the encryption and decryption processes required at the two ends. The proposed approach to secure agent communication allows only agents that are created by the host agent server to communicate via the agent communication channel provided by the host agent platform. These agents are assumed to be harmless. Therefore, to secure communication of legitimate agents from intrusion by external agents, a 2-phase policy enforcement system was developed. The first phase constrains the external agent to run only on the network server while the second phase confines the activities of the external agent to its execution environment. To implement the proposed policy, a controller agent was charged with the task of screening any external agent entering the local area network and preventing it from migrating to the agent execution host where the legitimate agents are running. On arrival of the external agent at the host network server, an introspector agent was charged to monitor and restrain its activities. This approach secures legitimate agent communication from Man-in-the Middle and Replay attacks.

Keywords: Agent communication, introspective agent, isolation of agent, policy enforcement system.

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Authors: Pavel V. Balabanov, Daria A. Liubimova, Aleksandr P. Savenkov

Abstract:

The increase of technogenic and natural accidents, accompanied by air pollution, for example, by combustion products, leads to the necessity of respiratory protection. This work is devoted to the development of a calorimetric method and a device which allows investigating quickly the kinetics of carbon dioxide sorption by chemisorbents on the base of potassium superoxide in order to assess the protective properties of respiratory protective closed circuit apparatus. The features of the traditional approach for determining the sorption properties in a thin layer of chemisorbent are described, as well as methods and devices, which can be used for the sorption kinetics study. The authors developed an approach (as opposed to the traditional approach) based on the power measurement of internal heat sources in the chemisorbent layer. The emergence of the heat sources is a result of exothermic reaction of carbon dioxide sorption. This approach eliminates the necessity of chemical analysis of samples and can significantly reduce the time and material expenses during chemisorbents testing. Error of determining the volume fraction of adsorbed carbon dioxide by the developed method does not exceed 12%. Taking into account the efficiency of the method, we consider that it is a good alternative to traditional methods of chemical analysis under the assessment of the protection sorbents quality.

Keywords: Carbon dioxide chemisorption, exothermic reaction, internal heat sources, respiratory protective apparatus.

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Authors: Bekim Fetaji, Majlinda Fetaji

Abstract:

The development and use of mobile devices as well as its integration within education systems to deliver electronic contents and to support real-time communications was the focus of this research. In order to investigate the software engineering issues in using mobile devices a research on electronic content was initiated. The Developed MP3 mobile software solution was developed as a prototype for testing and developing a strategy for designing a usable m-learning environment. The mobile software solution was evaluated using mobile device using the link: http://projects.seeu.edu.mk/mlearn. The investigation also tested the correlation between the two mobile learning indicators: electronic content and attention, based on the Task Based learning instructional method. The mobile software solution ''M-Learn“ was developed as a prototype for testing the approach and developing a strategy for designing usable m-learning environment. The proposed methodology is about what learning modeling approach is more appropriate to use when developing mobile learning software.

Keywords: M-learning, mobile software development, mobiledevices, learning instructions, task based learning.

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Authors: Kais Hafsaoui

Abstract:

In this paper, we propose to study the synthesis of the vertical dipole antenna over imperfect ground. The synthesis implementation-s method for this type of antenna permits to approach the appropriated radiance-s diagram. The used approach is based on neural network. Our main contribution in this paper is the extension of a synthesis model of this vertical dipole antenna over imperfect ground.

Keywords: Vertical dipole antenna, imperfect ground, neural network.

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Authors: S. S. Nafee, A. K. Al-Ramady, S. A. Shaheen

Abstract:

The mixed oxide nuclear fuel (MOX) of U and Pu contains several percent of fission products and minor actinides, such as neptunium, americium and curium. It is important to determine accurately the decay heat from Curium isotopes as they contribute significantly in the MOX fuel. This heat generation can cause samples to melt very quickly if excessive quantities of curium are present. In the present paper, we introduce a new approach that can predict the decay heat from curium isotopes. This work is a part of the project funded by King Abdulaziz City of Science and Technology (KASCT), Long-Term Comprehensive National Plan for Science, Technology and Innovations, and take place in King Abdulaziz University (KAU), Saudi Arabia. The approach is based on the numerical solution of coupled linear differential equations that describe decays and buildups of many nuclides to calculate the decay heat produced after shutdown. Results show the consistency and reliability of the approach applied.

Keywords: Decay heat, Mixed oxide nuclear fuel, Numerical Solution of Linear Differential Equations, and Curium isotopes

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Authors: Ramin Javadzadeh, Zahra Afsahi, MohammadReza Meybodi

Abstract:

The hybridization of artificial immune system with cellular automata (CA-AIS) is a novel method. In this hybrid model, the cellular automaton within each cell deploys the artificial immune system algorithm under optimization context in order to increase its fitness by using its neighbor-s efforts. The hybrid model CA-AIS is introduced to fix the standard artificial immune system-s weaknesses. The credibility of the proposed approach is evaluated by simulations and it shows that the proposed approach achieves better results compared to standard artificial immune system.

Keywords: Artificial Immune System, Cellular Automat, neighborhood

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Authors: B. S. Raghavendra, D. Narayana Dutt

Abstract:

Electroencephalogram (EEG) recordings are often contaminated with ocular and muscle artifacts. In this paper, the canonical correlation analysis (CCA) is used as blind source separation (BSS) technique (BSS-CCA) to decompose the artifact contaminated EEG into component signals. We combine the BSSCCA technique with wavelet filtering approach for minimizing both ocular and muscle artifacts simultaneously, and refer the proposed method as wavelet enhanced BSS-CCA. In this approach, after careful visual inspection, the muscle artifact components are discarded and ocular artifact components are subjected to wavelet filtering to retain high frequency cerebral information, and then clean EEG is reconstructed. The performance of the proposed wavelet enhanced BSS-CCA method is tested on real EEG recordings contaminated with ocular and muscle artifacts, for which power spectral density is used as a quantitative measure. Our results suggest that the proposed hybrid approach minimizes ocular and muscle artifacts effectively, minimally affecting underlying cerebral activity in EEG recordings.

Keywords: Blind source separation, Canonical correlationanalysis, Electroencephalogram, Muscle artifact, Ocular artifact, Power spectrum, Wavelet threshold.

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Authors: Shankar Kambhampaty, Venkata Srinivas Modali

Abstract:

When architecting an application, key nonfunctional requirements such as performance, scalability, availability and security, which influence the architecture of the system, are some times not adequately addressed. Performance of the application may not be looked at until there is a concern. There are several problems with this reactive approach. If the system does not meet its performance objectives, the application is unlikely to be accepted by the stakeholders. This paper suggests an approach for performance modeling for web based J2EE and .Net applications to address performance issues early in the development life cycle. It also includes a Performance Modeling Case Study, with Proof-of-Concept (PoC) and implementation details for .NET and J2EE platforms.

Keywords: Performance Measures, Performance Modeling, Performance Testing, Resource Utilization, Response Time, Throughput.

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Authors: Wiem Daoud Ben Amor, Luis Martínez López, Jr., Hela Moalla Frikha

Abstract:

Most of the multi-criteria group decision making (MCGDM) problems dealing with qualitative criteria require consideration of the large background of expert information. It is common that experts have different degrees of knowledge for giving their alternative assessments according to criteria. So, it seems logical that they use different evaluation scales to express their judgment, i.e., multi granular linguistic scales. In this context, we propose the extension of the classical additive ratio assessment (ARAS) method to the case of a hierarchical linguistics term for managing multi granular linguistic scales in uncertain context where uncertainty is modeled by means in linguistic information. The proposed approach is called the extended hierarchical linguistics-ARAS method (ELH-ARAS). Within the ELH-ARAS approach, the decision maker (DMs) can diagnose the results (the ranking of the alternatives) in a decomposed style i.e., not only at one level of the hierarchy but also at the intermediate ones. Also, the developed approach allows a feedback transformation i.e., the collective final results of all experts are able to be transformed at any level of the extended linguistic hierarchy that each expert has previously used. Therefore, the ELH-ARAS technique makes it easier for decision-makers to understand the results. Finally, an MCGDM case study is given to illustrate the proposed approach.

Keywords: Additive ratio assessment, extended hierarchical linguistic, multi-criteria group decision making problems, multi granular linguistic contexts.

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Authors: Vultchan T. Gueorgiev, Racho M. Ivanov, Ivan S. Yatchev, Krastyo L. Hinov

Abstract:

An approach for experimental measurement of the dynamic characteristics of linear electromagnet actuators is presented. It uses accelerometer sensor to register the armature acceleration. The velocity and displacement of the moving parts can be obtained by integration of the acceleration results. The armature movement of permanent magnet linear actuator is acquired using this technique. The results are analyzed and the performance of the supposed approach is compared with the most commonly used experimental setup where the displacement of the armature vs. time is measured instead of its acceleration.

Keywords: Dynamic characteristics, dynamic simulation, linearactuators.

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Authors: Oktay Nusratov, Ramin Rzaev, Aydin Goyushov

Abstract:

Fuzzy inference method based approach to the forming of modular intellectual system of assessment the quality of communication services is proposed. Developed under this approach the basic fuzzy estimation model takes into account the recommendations of the International Telecommunication Union in respect of the operation of packet switching networks based on IPprotocol. To implement the main features and functions of the fuzzy control system of quality telecommunication services it is used multilayer feedforward neural network.

Keywords: Quality of communication, IP-telephony, Fuzzy set, Fuzzy implication, Neural network.

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Authors: Alireza Tavakolinia

Abstract:

In order to understand the role of the injured party's fault in dividing liability, we studied its historical background. In common law, the traditional contributory negligence rule was a complete defense. Then the legislature and judicial procedure modified that rule to one of apportionment. In Islamic law, too, the Action rule was at first used when the injured party was the sole cause, but jurists expanded the scope of this rule, so this rule was used in cases where both the injured party's fault and that of the other party are involved. There are some popular approaches for apportionment of damages. Some common law countries like Britain had chosen ‘the causal potency approach’ and ‘fixed apportionment’. Islamic countries like Iran have chosen both ‘the relative blameworthiness’ and ‘equal apportionment’ approaches. The article concludes that both common law and Islamic law believe in the division of responsibility between a wrongdoer claimant and the defendant. In contrast, in the apportionment of responsibility, Islamic law mostly believes in equal apportionment that is way easier and saves time and money, but common law legal systems have chosen the causal potency approach which is more complicated than the rival approach but is fairer.

Keywords: Contributory negligence, common law, Islamic Law, Tort Law.

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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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