Search results for: distributed fusion architecture
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 1834

Search results for: distributed fusion architecture

904 Design of OTA with Common Drain and Folded Cascade Used in ADC

Authors: Gu Wei, Gao Wei

Abstract:

In this report, an OTA which is used in fully differential pipelined ADC was described. Using gain-boost architecture with difference-ended amplifier, this OTA achieve high-gain and high-speed. Besides, the CMFB circuit is also used, and some methods are concerned to improve the performance. Then, by optimization the layout design, OTA-s mismatch was reduced. This design was using TSMC 0.18um CMOS process and simulation both schematic and layout in Cadence. The result of the simulation shows that the OTA has a gain up to 80dB,a unity gain bandwidth of about 1.437GHz for a 2pF load, a slew rate is about 428V/μs, a output swing is 0.2V~1.35V, with the power supply of 1.8V, the power consumption is 88mW. This amplifier was used in a 10bit 150MHz pipelined ADC.

Keywords: OTA, common drain, CMFB, pipelined ADC

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903 Optimizing the Probabilistic Neural Network Training Algorithm for Multi-Class Identification

Authors: Abdelhadi Lotfi, Abdelkader Benyettou

Abstract:

In this work, a training algorithm for probabilistic neural networks (PNN) is presented. The algorithm addresses one of the major drawbacks of PNN, which is the size of the hidden layer in the network. By using a cross-validation training algorithm, the number of hidden neurons is shrunk to a smaller number consisting of the most representative samples of the training set. This is done without affecting the overall architecture of the network. Performance of the network is compared against performance of standard PNN for different databases from the UCI database repository. Results show an important gain in network size and performance.

Keywords: Classification, probabilistic neural networks, network optimization, pattern recognition.

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902 Integrating Agents and Computational Intelligence Techniques in E-learning Environments

Authors: Konstantinos C. Giotopoulos, Christos E. Alexakos, Grigorios N. Beligiannis, Spiridon D.Likothanassis

Abstract:

In this contribution a newly developed elearning environment is presented, which incorporates Intelligent Agents and Computational Intelligence Techniques. The new e-learning environment is constituted by three parts, the E-learning platform Front-End, the Student Questioner Reasoning and the Student Model Agent. These parts are distributed geographically in dispersed computer servers, with main focus on the design and development of these subsystems through the use of new and emerging technologies. These parts are interconnected in an interoperable way, using web services for the integration of the subsystems, in order to enhance the user modelling procedure and achieve the goals of the learning process.

Keywords: E-learning environments, intelligent agents, user modeling, Bayesian Networks, computational intelligence.

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901 Fiber Optic Sensors

Authors: Bahareh Gholamzadeh, Hooman Nabovati

Abstract:

Fiber optic sensor technology offers the possibility of sensing different parameters like strain, temperature, pressure in harsh environment and remote locations. these kinds of sensors modulates some features of the light wave in an optical fiber such an intensity and phase or use optical fiber as a medium for transmitting the measurement information. The advantages of fiber optic sensors in contrast to conventional electrical ones make them popular in different applications and now a day they consider as a key component in improving industrial processes, quality control systems, medical diagnostics, and preventing and controlling general process abnormalities. This paper is an introduction to fiber optic sensor technology and some of the applications that make this branch of optic technology, which is still in its early infancy, an interesting field.

Keywords: Fiber optic sensors, distributed sensors, sensorapplication, crack sensor.

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900 Generating Normally Distributed Clusters by Means of a Self-organizing Growing Neural Network– An Application to Market Segmentation –

Authors: Reinhold Decker, Christian Holsing, Sascha Lerke

Abstract:

This paper presents a new growing neural network for cluster analysis and market segmentation, which optimizes the size and structure of clusters by iteratively checking them for multivariate normality. We combine the recently published SGNN approach [8] with the basic principle underlying the Gaussian-means algorithm [13] and the Mardia test for multivariate normality [18, 19]. The new approach distinguishes from existing ones by its holistic design and its great autonomy regarding the clustering process as a whole. Its performance is demonstrated by means of synthetic 2D data and by real lifestyle survey data usable for market segmentation.

Keywords: Artificial neural network, clustering, multivariatenormality, market segmentation, self-organization

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899 Facilitating Familial Support of Saudi Arabians Living with HIV/AIDS

Authors: Noor Attar

Abstract:

This paper provides an overview of the current situation of HIV/AIDS patients in the Kingdom of Saudi Arabia (KSA) and a literature review of the concepts of stigma communication, communication of social support. These concepts provide the basis for the proposed methods, which will include conducting a textual analysis of materials that are currently distributed to family members of people living with HIV/AIDS (PLWHIV/A) in KSA and creating an educational brochure. The brochure will aim to help families of PLWHIV/A in KSA (1) understand how stigma shapes the experience of PLWHIV/A, (2) realize the role of positive communication as a helpful social support, and (3) develop the ability to provide positive social support for their loved ones.

Keywords: HIV/AIDS, Saudi Arabia, social support, stigma communication.

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898 Architecture Based on Dynamic Graphs for the Dynamic Reconfiguration of Farms of Computers

Authors: Carmen Navarrete, Eloy Anguiano

Abstract:

In the last years, the computers have increased their capacity of calculus and networks, for the interconnection of these machines. The networks have been improved until obtaining the actual high rates of data transferring. The programs that nowadays try to take advantage of these new technologies cannot be written using the traditional techniques of programming, since most of the algorithms were designed for being executed in an only processor,in a nonconcurrent form instead of being executed concurrently ina set of processors working and communicating through a network.This paper aims to present the ongoing development of a new system for the reconfiguration of grouping of computers, taking into account these new technologies.

Keywords: Dynamic network topology, resource and task allocation, parallel computing, heterogeneous computing, dynamic reconfiguration.

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897 Performance Modeling for Web based J2EE and .NET Applications

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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896 QoS Management in the Future Internet

Authors: S. Rao, S. Khavtasi, C. Chassot, N. Van Wambeke, F. Armando, S. P. Romano, T. Castaldi

Abstract:

The talks about technological convergence had been around for almost twenty years. Today Internet made it possible. And this is not only technical evolution. The way it changed our lives reflected in variety of applications, services and technologies used in day-to-day life. Such benefits imposed even more requirements on heterogeneous and unreliable IP networks. Current paper outlines QoS management system developed in the NetQoS [1] project. It describes an overall architecture of management system for heterogeneous networks and proposes automated multi-layer QoS management. Paper focuses on the structure of the most crucial modules of the system that enable autonomous and multi-layer provisioning and dynamic adaptation.

Keywords: Automated QoS management, multi-layerprovisioning and adaptation, QoS, QoE.

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895 Estimation of Train Operation Using an Exponential Smoothing Method

Authors: Taiyo Matsumura, Kuninori Takahashi, Takashi Ono

Abstract:

The purpose of this research is to improve the convenience of waiting for trains at level crossings and stations and to prevent accidents resulting from forcible entry into level crossings, by providing level crossing users and passengers with information that tells them when the next train will pass through or arrive. For this paper, we proposed methods for estimating operation by means of an average value method, variable response smoothing method, and exponential smoothing method, on the basis of open data, which has low accuracy, but for which performance schedules are distributed in real time. We then examined the accuracy of the estimations. The results showed that the application of an exponential smoothing method is valid.

Keywords: Exponential smoothing method, open data, operation estimation, train schedule.

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894 Face Recognition using a Kernelization of Graph Embedding

Authors: Pang Ying Han, Hiew Fu San, Ooi Shih Yin

Abstract:

Linearization of graph embedding has been emerged as an effective dimensionality reduction technique in pattern recognition. However, it may not be optimal for nonlinearly distributed real world data, such as face, due to its linear nature. So, a kernelization of graph embedding is proposed as a dimensionality reduction technique in face recognition. In order to further boost the recognition capability of the proposed technique, the Fisher-s criterion is opted in the objective function for better data discrimination. The proposed technique is able to characterize the underlying intra-class structure as well as the inter-class separability. Experimental results on FRGC database validate the effectiveness of the proposed technique as a feature descriptor.

Keywords: Face recognition, Fisher discriminant, graph embedding, kernelization.

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893 Security of Mobile Agent in Ad hoc Network using Threshold Cryptography

Authors: S.M. Sarwarul Islam Rizvi, Zinat Sultana, Bo Sun, Md. Washiqul Islam

Abstract:

In a very simple form a Mobile Agent is an independent piece of code that has mobility and autonomy behavior. One of the main advantages of using Mobile Agent in a network is - it reduces network traffic load. In an, ad hoc network Mobile Agent can be used to protect the network by using agent based IDS or IPS. Besides, to deploy dynamic software in the network or to retrieve information from network nodes Mobile Agent can be useful. But in an ad hoc network the Mobile Agent itself needs some security. Security services should be guaranteed both for Mobile Agent and for Agent Server. In this paper to protect the Mobile Agent and Agent Server in an ad hoc network we have proposed a solution which is based on Threshold Cryptography, a new vibe in the cryptographic world where trust is distributed among multiple nodes in the network.

Keywords: Ad hoc network, Mobile Agent, Security, Threats, Threshold Cryptography.

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892 Computational Intelligence Techniques and Agents- Technology in E-learning Environments

Authors: Konstantinos C. Giotopoulos, Christos E. Alexakos, Grigorios N. Beligiannis, Spiridon D.Likothanassis

Abstract:

In this contribution a newly developed e-learning environment is presented, which incorporates Intelligent Agents and Computational Intelligence Techniques. The new e-learning environment is constituted by three parts, the E-learning platform Front-End, the Student Questioner Reasoning and the Student Model Agent. These parts are distributed geographically in dispersed computer servers, with main focus on the design and development of these subsystems through the use of new and emerging technologies. These parts are interconnected in an interoperable way, using web services for the integration of the subsystems, in order to enhance the user modelling procedure and achieve the goals of the learning process.

Keywords: Computational Intelligence, E-learning Environments, Intelligent Agents, User Modelling, Bayesian Networks.

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891 Relationship among Leisure Satisfaction, Spiritual Wellness, and Self-Esteem of Older Adults

Authors: Cheng-Yu Tsai, Li-Wei Liu, Ming-Tsang Wu

Abstract:

This study sought to determine whether there were relationships existed among leisure satisfaction, self-esteem, and spiritual wellness. Four hundred survey instruments were distributed, and 334 effective instruments were returned, for an effective rate of 83.5%. The participants were recruited from a purposive sampling that subjects were at least 60 years of age and retired in Tainan City, Taiwan. Three instruments were used in this research: Leisure Satisfaction Scale (LSS), Self-Esteem Scale (SES), and Spirituality Assessment Scale (SAS). The collected data were analyzed statistically. The findings of this research were as follows: 1. There is significantly correlated between leisure satisfaction and spiritual wellness. 2. There is significantly correlated between leisure satisfaction and self-esteem. 3. There is significantly correlated between spiritual wellness and self-esteem.

Keywords: Leisure satisfaction, spiritual wellness, self-esteem.

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890 Achieving Implementable Nature-Based Solutions While Reshaping Architectural Education: A Case Study of URBiNAT and BUILD Solutions

Authors: C. Farinea, A. Conserva, F. Demeur

Abstract:

Nature has often been something humans have fought against. However, with the changing climate and urban challenges such as air pollution and food shortages, to name but a few, it has never been more crucial to work with nature to find solutions that can help us to adapt to the current planetary situation and mitigate the challenges that we will continue to face in the future. Nature-based solutions (NBS) have been gaining ground as one strategy that can help to create more sustainable solutions for our planet and simultaneously, provide several ecosystem services. As designers, there are a lot of insights that can be extracted and gained from nature. However, nature is a complex and sometimes difficult to predict system and its implementation in cities requires a multidisciplinary knowledge. To keep up with the solutions and prepare the future generations of architects and designers with the skills to be able to implement NBS, educational systems also have to adapt with the times. Architecture is no longer solely about drawing buildings with beautiful forms. It is no longer discipline bound. With the input from different disciplines, the implementation of NBS can be significantly more successful. Transdisciplinary strategies can encourage architects and designers to think beyond their discipline, and ensure the success and realization of the NBS. The paper will demonstrate how transdisciplinary teaching methodologies, including also taking part in participatory processes with experts intended as gathering local knowledge, can be implemented with architectural master students to achieve implementable NBS. Through two projects co-funded by the European Union, strategies such as participatory co-design and transdisciplinary start-ups were implemented into seminars that focused on the development of NBS with a transdisciplinary approach. Within the “Design with Living Systems” seminar, students took part in participatory co-design strategies with experts to design solutions that will be implemented in Porto as part of a healthy corridor, and that respond to the needs of the users and site. On the other hand, within the “Design for Living Systems” seminar, the transdisciplinary start-up approach created start-ups with students of architecture, business and biology focusing on identifying a problem and designing a NBS as a product. Both seminars proved to be successful in achieving implementable NBS through strategies of transdisciplinary education and gave the students the skill sets to be able to work with nature in their future careers.

Keywords: Architectural higher education, digital fabrication, nature-based solutions, transdisciplinary approaches.

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889 Liberation as a Method for Monument Valorisation: The Case of the Defence Heritage Restoration

Authors: Donatella R. Fiorino, Marzia Loddo

Abstract:

The practice of freeing monuments from subsequent additions crosses the entire history of conservation and it is traditionally connected to the aim of valorisation, both for cultural and educational purpose and recently even for touristic exploitation. Defence heritage has been widely interested by these cultural and technical moods from philological restoration to critic innovations. A renovated critical analysis of Italian episodes and in particular the Sardinian case of the area of San Pancrazio in Cagliari, constitute an important lesson about the limits of this practice and the uncertainty in terms of results, towards the definition of a sustainable good practice in the restoration of military architectures.

Keywords: Defensive architecture, Liberation, Valorisation for tourism, Historical restoration.

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888 Impact of Financial System’s Development on Economic Development: An Empirical Investigation

Authors: Vilma Deltuvaitė

Abstract:

Comparisons of financial development across countries are central to answering many of the questions on factors leading to economic development. For this reason this study analyzes the implications of financial system’s development on country’s economic development. The aim of the article: to analyze the impact of financial system’s development on economic development. The following research methods were used: systemic, logical and comparative analysis of scientific literature, analysis of statistical data, time series model (Autoregressive Distributed Lag (ARDL) Model). The empirical results suggest about positive short and long term effect of stock market development on GDP per capita.

Keywords: Banking sector, economic development, financial system’s development, stock market, private bond market.

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887 An Innovational Intermittent Algorithm in Networks-On-Chip (NOC)

Authors: Ahmad M. Shafiee, Mehrdad Montazeri, Mahdi Nikdast

Abstract:

Every day human life experiences new equipments more automatic and with more abilities. So the need for faster processors doesn-t seem to finish. Despite new architectures and higher frequencies, a single processor is not adequate for many applications. Parallel processing and networks are previous solutions for this problem. The new solution to put a network of resources on a chip is called NOC (network on a chip). The more usual topology for NOC is mesh topology. There are several routing algorithms suitable for this topology such as XY, fully adaptive, etc. In this paper we have suggested a new algorithm named Intermittent X, Y (IX/Y). We have developed the new algorithm in simulation environment to compare delay and power consumption with elders' algorithms.

Keywords: Computer architecture, parallel computing, NOC, routing algorithm.

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886 CASTE: a Cloud-Based Automatic Software Test Environment

Authors: Fuyang Peng, Bo Deng, Chao Qi

Abstract:

This paper presents the design and implementation of CASTE, a Cloud-based automatic software test environment. We first present the architecture of CASTE, then the main packages and classes of it are described in detail. CASTE is built upon a private Infrastructure as a Service platform. Through concentrated resource management of virtualized testing environment and automatic execution control of test scripts, we get a better solution to the testing resource utilization and test automation problem. Experiments on CASTE give very appealing results.

Keywords: Software testing, test environment, test script, cloud computing, IaaS, test automation.

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885 Experimental Study of Subsurface Erosion in River Banks

Authors: F. Imanshoar, M. R. M. Tabatabai, Y. Hassanzadeh, M. Rostamipoor

Abstract:

Subsurface erosion in river banks and its details, in spite of its occurrence in various parts of the world has rarely been paid attention by researchers. In this paper, quantitative concept of the subsurface bank erosion has been investigated for vertical banks. Vertical banks were simulated experimentally by considering a sandy erodible layer overlaid by clayey one under uniformly distributed constant overhead pressure. Results of the experiments are indicated that rate of sandy layer erosion is decreased by an increase in overburden; likewise, substituting 20% of coarse (3.5 mm) sand layer bed material by fine material (1.4 mm) may lead to a decrease in erosion rate by one-third. This signifies the importance of the bed material composition effect on sandy layers erosion due to subsurface erosion in river banks.

Keywords: Subsurface Erosion, Vertical Banks, Bed Material Size

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884 Identifying the Traditional Color Scheme in Decorative Patterns Used by the Bahnar Ethnic Group in the Central Highlands of Vietnam

Authors: Nguyen Viet Tan

Abstract:

The Bahnar is one of 11 indigenous groups living in the Central Highlands of Vietnam. It is one among the four most popular groups in this area, including the Mnong who speak the same language of Mon Khmer family, while both groups of the Jrai and the Rhade belong to the Malayo-Polynesian language family. These groups once captured fertile plateaus, left their cultural and artistic heritage which affected the remaining small groups. Despite the difference in ethnic origins, these groups seem to share similar beliefs, customs and related folk arts after a very long time living beside each other. However, through an in-depth study, this paper points out the fact that the decorative patterns used by the Bahnar are different from the other ethnic groups, especially in color. Based on historical materials from the local museums and some studies in 1980s when all of the ethnic groups in this area had still lived in self-sufficient condition, this paper characterizes the traditional color scheme used by the Bahnar and identifies the difference in decorative motifs of this group compared to the others by pointing out they do not use green in their usual decorative patterns. Moreover, combined with some field surveys recently, through comparative analysis, it also discovers stylistic variations of these patterns in the process of cultural exchange with the other ethnic groups, both in and out of the region, in modern living conditions. This study helps to preserve and promote the traditional values and cultural identity of the Bahnar people in the Central Highlands of Vietnam, avoiding the fusion of styles among groups during the cultural exchange.

Keywords: Bahnar ethic group, decorative patterns, the central highland of Vietnam, traditional color scheme.

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883 A Redundant Dynamic Host Configuration Protocol for Collaborating Embedded Systems

Authors: M. Schukat, M.P. Cullen, D. O'Beirne

Abstract:

This paper describes a UDP over IP based, server-oriented redundant host configuration protocol (RHCP) that can be used by collaborating embedded systems in an ad-hoc network to acquire a dynamic IP address. The service is provided by a single network device at a time and will be dynamically reassigned to one of the other network clients if the primary provider fails. The protocol also allows all participating clients to monitor the dynamic makeup of the network over time. So far the algorithm has been implemented and tested on an 8-bit embedded system architecture with a 10Mbit Ethernet interface.

Keywords: Ad-Hoc Networks, Collaborating Embedded Systems, Dynamic Host Configuration, Redundancy.

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882 Device Discover: A Component for Network Management System using Simple Network Management Protocol

Authors: Garima Gupta, Daya Gupta

Abstract:

Virtually all existing networked system management tools use a Manager/Agent paradigm. That is, distributed agents are deployed on managed devices to collect local information and report it back to some management unit. Even those that use standard protocols such as SNMP fall into this model. Using standard protocol has the advantage of interoperability among devices from different vendors. However, it may not be able to provide customized information that is of interest to satisfy specific management needs. In this dissertation work, different approaches are used to collect information regarding the devices attached to a Local Area Network. An SNMP aware application is being developed that will manage the discovery procedure and will be used as data collector.

Keywords: ICMP Scanner, Network Discovery, NetworkManagement, SNMP Scanner.

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881 On a Discrete-Time GIX/Geo/1/N Queue with Single Working Vacation and Partial Batch Rejection

Authors: Shan Gao

Abstract:

This paper treats a discrete-time finite buffer batch arrival queue with a single working vacation and partial batch rejection in which the inter-arrival and service times are, respectively, arbitrary and geometrically distributed. The queue is analyzed by using the supplementary variable and the imbedded Markov-chain techniques. We obtain steady-state system length distributions at prearrival, arbitrary and outside observer-s observation epochs. We also present probability generation function (p.g.f.) of actual waiting-time distribution in the system and some performance measures.

Keywords: Discrete-time, finite buffer, single working vacation, batch arrival, partial rejection.

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880 Interactive Model Based On an Extended CPN

Authors: Shuzhen Yao, Fengjing Zhao, Jianwei He

Abstract:

The UML modeling of complex distributed systems often is a great challenge due to the large amount of parallel real-time operating components. In this paper the problems of verification of such systems are discussed. ECPN, an Extended Colored Petri Net is defined to formally describe state transitions of components and interactions among components. The relationship between sequence diagrams and Free Choice Petri Nets is investigated. Free Choice Petri Net theory helps verifying the liveness of sequence diagrams. By converting sequence diagrams to ECPNs and then comparing behaviors of sequence diagram ECPNs and statecharts, the consistency among models is analyzed. Finally, a verification process for an example model is demonstrated.

Keywords: Consistency, liveness, Petri Net, sequence diagram.

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879 Towards a Computational Model of Consciousness: Global Abstraction Workspace

Authors: Halim Djerroud, Arab Ali Cherif

Abstract:

We assume that conscious functions are implemented automatically. In other words that consciousness as well as the non-consciousness aspect of human thought, planning and perception, are produced by biologically adaptive algorithms. We propose that the mechanisms of consciousness can be produced using similar adaptive algorithms to those executed by the mechanism. In this paper, we present a computational model of consciousness, the ”Global Abstraction Workspace” which is an internal environmental modelling perceived as a multi-agent system. This system is able to evolve and generate new data and processes as well as actions in the environment.

Keywords: Artificial consciousness, cognitive architecture, global abstraction workspace, mutli-agents system.

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878 Target Tracking by Flying Drone with Fixed Camera

Authors: Guilhem Baccialone, Nicolas Delaunay, Juan-Diego Gonzales, Céline Leclercq, Adrien Leroux, Santa Pallier

Abstract:

This paper presents the software conception of a quadrotor UAV, named SKYWATCHER, which is able to follow a target. This capacity can at a long turn time permit to follow another drone and combine their performance in order to military missions for example.

From a low-cost architecture constructed by five students we implemented a software and added a camera to create a visual servoing. This project demonstrates the possibility to associate the technology of stabilization and the technology of visual enslavement.

Keywords: Quadrotor, visual servoing, student project, image processing, Unmanned Aerial Vehicles, stabilization.

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877 Bandwidth and Delay Aware Routing Protocol with Scheduling Algorithm for Multi Hop Mobile Ad Hoc Networks

Authors: Y. Harold Robinson, E. Golden Julie, S. Balaji

Abstract:

The scheduling based routing scheme is presented in this paper to avoid link failure. The main objective of this system is to introduce a cross-layer protocol framework that integrates routing with priority-based traffic management and distributed transmission scheduling. The reservation scheme is based on ID. The presented scheme guarantees that bandwidth reserved time slot is used by another packet in which end-to-end reservation is achieved. The Bandwidth and Delay Aware Routing Protocol with Scheduling Algorithm is presented to allocate channels efficiently. The experimental results show that the presented schemes performed well in various parameters compared to existing methods.

Keywords: Integrated routing, scheduling, MAC layer, IEEE 802.11.

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876 Toward Community-Based Personal Cloud Computing

Authors: Weichang Du

Abstract:

This paper proposes a new of cloud computing for individual computer users to share applications in distributed communities, called community-based personal cloud computing (CPCC). The paper also presents a prototype design and implementation of CPCC. The users of CPCC are able to share their computing applications with other users of the community. Any member of the community is able to execute remote applications shared by other members. The remote applications behave in the same way as their local counterparts, allowing the user to enter input, receive output as well as providing the access to the local data of the user. CPCC provides a peer-to-peer (P2P) environment where each peer provides applications which can be used by the other peers that are connected CPCC.

Keywords: applications, cloud computing, services, software.

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875 Accelerating Quantum Chemistry Calculations: Machine Learning for Efficient Evaluation of Electron-Repulsion Integrals

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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