Search results for: BP neural network model.

Authors: P. Subbaraj, V. Rajasekaran

Abstract:

This paper presents a new approach using Combined Artificial Neural Network (CANN) module for daily peak load forecasting. Five different computational techniques –Constrained method, Unconstrained method, Evolutionary Programming (EP), Particle Swarm Optimization (PSO), and Genetic Algorithm (GA) – have been used to identify the CANN module for peak load forecasting. In this paper, a set of neural networks has been trained with different architecture and training parameters. The networks are trained and tested for the actual load data of Chennai city (India). A set of better trained conventional ANNs are selected to develop a CANN module using different algorithms instead of using one best conventional ANN. Obtained results using CANN module confirm its validity.

Keywords: Combined ANN, Evolutionary Programming, Particle Swarm Optimization, Genetic Algorithm and Peak load forecasting.

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Authors: Carlos Machado, José A. Mendes

Abstract:

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: H. El Ayech, A. Trabelsi

Abstract:

In this article we are going to discuss the improvement of the multi classes- classification problem using multi layer Perceptron. The considered approach consists in breaking down the n-class problem into two-classes- subproblems. The training of each two-class subproblem is made independently; as for the phase of test, we are going to confront a vector that we want to classify to all two classes- models, the elected class will be the strongest one that won-t lose any competition with the other classes. Rates of recognition gotten with the multi class-s approach by two-class-s decomposition are clearly better that those gotten by the simple multi class-s approach.

Keywords: Artificial neural network, letter-recognition, Multi class Classification, Multi Layer Perceptron.

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Authors: Sule Yucelbas, Gulay Tezel, Cuneyt Yucelbas, Seral Ozsen

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In this study, it was tried to identify some heart rhythm disorders by electrocardiography (ECG) data that is taken from MIT-BIH arrhythmia database by subtracting the required features, presenting to artificial neural networks (ANN), artificial immune systems (AIS), artificial neural network based on artificial immune system (AIS-ANN) and particle swarm optimization based artificial neural network (PSO-NN) classifier systems. The main purpose of this study is to evaluate the performance of hybrid AIS-ANN and PSO-ANN classifiers with regard to the ANN and AIS. For this purpose, the normal sinus rhythm (NSR), atrial premature contraction (APC), sinus arrhythmia (SA), ventricular trigeminy (VTI), ventricular tachycardia (VTK) and atrial fibrillation (AF) data for each of the RR intervals were found. Then these data in the form of pairs (NSR-APC, NSR-SA, NSR-VTI, NSR-VTK and NSR-AF) is created by combining discrete wavelet transform which is applied to each of these two groups of data and two different data sets with 9 and 27 features were obtained from each of them after data reduction. Afterwards, the data randomly was firstly mixed within themselves, and then 4-fold cross validation method was applied to create the training and testing data. The training and testing accuracy rates and training time are compared with each other.

As a result, performances of the hybrid classification systems, AIS-ANN and PSO-ANN were seen to be close to the performance of the ANN system. Also, the results of the hybrid systems were much better than AIS, too. However, ANN had much shorter period of training time than other systems. In terms of training times, ANN was followed by PSO-ANN, AIS-ANN and AIS systems respectively. Also, the features that extracted from the data affected the classification results significantly.

Keywords: AIS, ANN, ECG, hybrid classifiers, PSO.

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Authors: Zhong Ma, Zhuping Wang, Congxin Liu, Xiangzeng Liu

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Satellite imagery classification is a challenging problem with many practical applications. In this paper, we designed a deep convolution neural network (DCNN) to classify the satellite imagery. The contributions of this paper are twofold — First, to cope with the large-scale variance in the satellite image, we introduced the inception module, which has multiple filters with different size at the same level, as the building block to build our DCNN model. Second, we proposed a genetic algorithm based method to efficiently search the best hyper-parameters of the DCNN in a large search space. The proposed method is evaluated on the benchmark database. The results of the proposed hyper-parameters search method show it will guide the search towards better regions of the parameter space. Based on the found hyper-parameters, we built our DCNN models, and evaluated its performance on satellite imagery classification, the results show the classification accuracy of proposed models outperform the state of the art method.

Keywords: Satellite imagery classification, deep convolution network, genetic algorithm, hyper-parameter optimization.

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Authors: Alessio Plebe

Abstract:

One astonishing capability of humans is to recognize thousands of different objects visually, and to learn the semantic association between those objects and words referring to them. This work is an attempt to build a computational model of such capacity,simulating the process by which infants learn how to recognize objects and words through exposure to visual stimuli and vocal sounds.One of the main fact shaping the brain of a newborn is that lights and colors come from entities of the world. Gradually the visual system learn which light sensations belong to same entities, despite large changes in appearance. This experience is common between humans and several other mammals, like non-human primates. But humans only can recognize a huge variety of objects, most manufactured by himself, and make use of sounds to identify and categorize them. The aim of this model is to reproduce these processes in a biologically plausible way, by reconstructing the essential hierarchy of cortical circuits on the visual and auditory neural paths.

Keywords: Auditory cortex, object recognition, self-organizingmaps

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Authors: Hamdi. A. Awad, Mohamed A. Al-Zorkany

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Developing techniques for mobile robot navigation constitutes one of the major trends in the current research on mobile robotics. This paper develops a local model network (LMN) for mobile robot navigation. The LMN represents the mobile robot by a set of locally valid submodels that are Multi-Layer Perceptrons (MLPs). Training these submodels employs Back Propagation (BP) algorithm. The paper proposes the fuzzy C-means (FCM) in this scheme to divide the input space to sub regions, and then a submodel (MLP) is identified to represent a particular region. The submodels then are combined in a unified structure. In run time phase, Radial Basis Functions (RBFs) are employed as windows for the activated submodels. This proposed structure overcomes the problem of changing operating regions of mobile robots. Read data are used in all experiments. Results for mobile robot navigation using the proposed LMN reflect the soundness of the proposed scheme.

Keywords: Mobile Robot Navigation, Neural Networks, Local Model Networks

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Authors: Carmen Grigoraş, Victor Grigoraş, Daniela Boişteanu

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The standard investigational method for obstructive sleep apnea syndrome (OSAS) diagnosis is polysomnography (PSG), which consists of a simultaneous, usually overnight recording of multiple electro-physiological signals related to sleep and wakefulness. This is an expensive, encumbering and not a readily repeated protocol, and therefore there is need for simpler and easily implemented screening and detection techniques. Identification of apnea/hypopnea events in the screening recordings is the key factor for the diagnosis of OSAS. The analysis of a solely single-lead electrocardiographic (ECG) signal for OSAS diagnosis, which may be done with portable devices, at patient-s home, is the challenge of the last years. A novel artificial neural network (ANN) based approach for feature extraction and automatic identification of respiratory events in ECG signals is presented in this paper. A nonlinear principal component analysis (NLPCA) method was considered for feature extraction and support vector machine for classification/recognition. An alternative representation of the respiratory events by means of Kohonen type neural network is discussed. Our prospective study was based on OSAS patients of the Clinical Hospital of Pneumology from Iaşi, Romania, males and females, as well as on non-OSAS investigated human subjects. Our computed analysis includes a learning phase based on cross signal PSG annotation.

Keywords: Artificial neural networks, feature extraction, obstructive sleep apnea syndrome, pattern recognition, signalprocessing.

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Authors: Ming-Jen Huang, Chun-Fang Huang, Chiching Wei

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With the recent advance of the deep neural network, we observe new applications of NLP (natural language processing) and CV (computer vision) powered by deep neural networks for processing business documents. However, creating a real-world document processing system needs to integrate several NLP and CV tasks, rather than treating them separately. There is a need to have a unified approach for processing documents containing textual and graphical elements with rich formats, diverse layout arrangement, and distinct semantics. In this paper, a framework that fulfills this unified approach is presented. The framework includes a representation model definition for holding the information generated by various tasks and specifications defining the coordination between these tasks. The framework is a blueprint for building a system that can process documents with rich formats, styles, and multiple types of elements. The flexible and lightweight design of the framework can help build a system for diverse business scenarios, such as contract monitoring and reviewing.

Keywords: Document processing, framework, formal definition, machine learning.

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Authors: S.Baskar, P.S.Ramkumar, R.Kesavan

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This paper presents a new heuristic algorithm useful for long-term planning of survivable WDM networks. A multi-period model is formulated that combines network topology design and capacity expansion. The ability to determine network expansion schedules of this type becomes increasingly important to the telecommunications industry and to its customers. The solution technique consists of a Genetic Algorithm that allows generating several network alternatives for each time period simultaneously and shortest-path techniques to deduce from these alternatives a least-cost network expansion plan over all time periods. The multi-period planning approach is illustrated on a realistic network example. Extensive simulations on a wide range of problem instances are carried out to assess the cost savings that can be expected by choosing a multi-period planning approach instead of an iterative network expansion design method.

Keywords: Wavelength Division Multiplexing, Genetic Algorithm, Network topology, Multi-period reliable network planning

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Authors: K. A. Sumitra Devi, N. P. Banashree, Annamma Abraham

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Partitioning is a critical area of VLSI CAD. In order to build complex digital logic circuits its often essential to sub-divide multi -million transistor design into manageable Pieces. This paper looks at the various partitioning techniques aspects of VLSI CAD, targeted at various applications. We proposed an evolutionary time-series model and a statistical glitch prediction system using a neural network with selection of global feature by making use of clustering method model, for partitioning a circuit. For evolutionary time-series model, we made use of genetic, memetic & neuro-memetic techniques. Our work focused in use of clustering methods - K-means & EM methodology. A comparative study is provided for all techniques to solve the problem of circuit partitioning pertaining to VLSI design. The performance of all approaches is compared using benchmark data provided by MCNC standard cell placement benchmark net lists. Analysis of the investigational results proved that the Neuro-memetic model achieves greater performance then other model in recognizing sub-circuits with minimum amount of interconnections between them.

Keywords: VLSI, circuit partitioning, memetic algorithm, genetic algorithm.

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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: K. Vidya, V.Rhymend Uthariaraj

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Traffic Engineering (TE) is the process of controlling how traffic flows through a network in order to facilitate efficient and reliable network operations while simultaneously optimizing network resource utilization and traffic performance. TE improves the management of data traffic within a network and provides the better utilization of network resources. Many research works considers intra and inter Traffic Engineering separately. But in reality one influences the other. Hence the effective network performances of both inter and intra Autonomous Systems (AS) are not optimized properly. To achieve a better Joint Optimization of both Intra and Inter AS TE, we propose a joint Optimization technique by considering intra-AS features during inter – AS TE and vice versa. This work considers the important criterion say latency within an AS and between ASes. and proposes a Bi-Criteria Latency optimization model. Hence an overall network performance can be improved by considering this jointoptimization technique in terms of Latency.

Keywords: Inter-Domain Routing , Measurement, OptimizationPerformance, Traffic Engineering.

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Authors: Mohammad Akbarpour, Reza Nasiri Mahalati, Caro Lucas

Abstract:

The existence of many biological systems, especially human societies, is based on cooperative behavior [1, 2]. If natural selection favors selfish individuals, then what mechanism is at work that we see so many cooperative behaviors? One answer is the effect of network structure. On a graph, cooperators can evolve by forming network bunches [2, 3, 4]. In a research, Ohtsuki et al used the idea of iterated prisoners- dilemma on a graph to model an evolutionary game. They showed that the average number of neighbors plays an important role in determining whether cooperation is the ESS of the system or not [3]. In this paper, we are going to study the dynamics of evolution of cooperation in a social network. We show that during evolution, the ratio of cooperators among individuals with fewer neighbors to cooperators among other individuals is greater than unity. The extent to which the fitness function depends on the payoff of the game determines this ratio.

Keywords: Evolution of cooperation, Iterated prisoner's dilemma, Model dynamics, Social network structure, Intensity of selection.

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Authors: Ling-fei Xu, Qi Zhao, Yan-ru Chen, Mu-chun Zhou, Meng Zhang, Shi-xue Xu

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SVM ( Support Vector Machine ) is a new method in the artificial neural network ( ANN ). In the steel making, how to use computer to predict the end point of BOF accuracy is a great problem. A lot of method and theory have been claimed, but most of the results is not satisfied. Now the hot topic in the BOF end point predicting is to use optical way the predict the end point in the BOF. And we found that there exist some regular in the characteristic curve of the flame from the mouse of pudding. And we can use SVM to predict end point of the BOF, just single spectrum intensity should be required as the input parameter. Moreover, its compatibility for the input space is better than the BP network.

Keywords: SVM, predict, BOF, single spectrum intensity.

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Authors: Christian Mayr, Matthias Ehrlich, Stephan Henker, Karsten Wendt, René Schüffny

Abstract:

Traditionally, VLSI implementations of spiking neural nets have featured large neuron counts for fixed computations or small exploratory, configurable nets. This paper presents the system architecture of a large configurable neural net system employing a dedicated mapping algorithm for projecting the targeted biology-analog nets and dynamics onto the hardware with its attendant constraints.

Keywords: Large scale VLSI neural net, topology mapping, complex pulse communication.

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Authors: Latha Parthiban, R. Subramanian

Abstract:

Heart disease (HD) is a major cause of morbidity and mortality in the modern society. Medical diagnosis is an important but complicated task that should be performed accurately and efficiently and its automation would be very useful. All doctors are unfortunately not equally skilled in every sub specialty and they are in many places a scarce resource. A system for automated medical diagnosis would enhance medical care and reduce costs. In this paper, a new approach based on coactive neuro-fuzzy inference system (CANFIS) was presented for prediction of heart disease. The proposed CANFIS model combined the neural network adaptive capabilities and the fuzzy logic qualitative approach which is then integrated with genetic algorithm to diagnose the presence of the disease. The performances of the CANFIS model were evaluated in terms of training performances and classification accuracies and the results showed that the proposed CANFIS model has great potential in predicting the heart disease.

Keywords: CANFIS, genetic algorithms, heart disease, membership function.

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Authors: Tae Kyung Kim, Hee Suk Seo

Abstract:

Adapting various sensor devices to communicate within sensor networks empowers us by providing range of possibilities. The sensors in sensor networks need to know their measurable belief of trust for efficient and safe communication. In this paper, we suggested a trust model using fuzzy logic in sensor network. Trust is an aggregation of consensus given a set of past interaction among sensors. We applied our suggested model to sensor networks in order to show how trust mechanisms are involved in communicating algorithm to choose the proper path from source to destination.

Keywords: Fuzzy, Sensor Networks, Trust.

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Authors: Supachai Tangwongsan, Labhidhorn Pangphuthipong

Abstract:

This research work proposes a model of network security systems aiming to prevent production system in a data center from being attacked by intrusions. Conceptually, we introduce a decoy system as a part of the security system for luring intrusions, and apply network intrusion detection (NIDS), coupled with the decoy system to perform intrusion prevention. When NIDS detects an activity of intrusions, it will signal a redirection module to redirect all malicious traffics to attack the decoy system instead, and hence the production system is protected and safe. However, in a normal situation, traffic will be simply forwarded to the production system as usual. Furthermore, we assess the performance of the model with various bandwidths, packet sizes and inter-attack intervals (attacking frequencies).

Keywords: Intrusion detection, Decoy, Snort, Intrusion prevention.

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Authors: Taneli Eisto, Venlakaisa Hölttä, Katrine Mahlamäki, Janne Kollanus, Marko Nieminen

Abstract:

Early supplier involvement (ESI) benefits new product development projects several ways. Nevertheless, many castuser companies do not know the advantages of ESI and therefore do not utilize it. This paper presents reasons why to utilize ESI in casting industry and how that can be done. Further, this paper presents advantages and challenges related to ESI in casting industry, and introduces a Casting-Network Collaboration Model. The model presents practices for companies to build advantageous collaborative relationships. More detailed, the model describes three levels for company-network relationships in casting industry with different degrees of collaboration, and requirements for operating in each level. In our research, ESI was found to influence, for example, on project time, component cost, and quality. In addition, challenges related to ESI, such as, a lack of mutual trust and unawareness about the advantages were found. Our research approach was a case study including four cases.

Keywords: Casting Industry, Collaboration Model, EarlySupplier Involvement, New Product Development.

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Authors: Hsin-Yun Lee, Hao-Hsi Tseng

Abstract:

Previous studies mass evacuation route network does not fully reflect the step-by-step behavior and evacuees make routing decisions. Therefore, they do not work as expected when applied to the evacuation route planning is valid. This article describes where evacuees may have to make a direction to select all areas were identified as guiding points to improve evacuation routes network. This improved route network can be used as a basis for the layout can be used to guide the signs indicate that provides the required evacuation direction. This article also describes that combines simulation and artificial bee colony algorithm to provide the proposed routing solutions, to plan an integrated routing mode. The improved network and the model used is the cinema as a case study to assess the floor. The effectiveness of guidance solution in the total evacuation time is significant by verification.

Keywords: Artificial bee colony, Evacuation, Simulation.

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Authors: Anilkumar Kothalil Gopalakrishnan

Abstract:

A subjectively influenced router for vehicles in a fourjunction traffic system is presented. The router is based on a 3-layer Backpropagation Neural Network (BPNN) and a greedy routing procedure. The BPNN detects priorities of vehicles based on the subjective criteria. The subjective criteria and the routing procedure depend on the routing plan towards vehicles depending on the user. The routing procedure selects vehicles from their junctions based on their priorities and route them concurrently to the traffic system. That is, when the router is provided with a desired vehicles selection criteria and routing procedure, it routes vehicles with a reasonable junction clearing time. The cost evaluation of the router determines its efficiency. In the case of a routing conflict, the router will route the vehicles in a consecutive order and quarantine faulty vehicles. The simulations presented indicate that the presented approach is an effective strategy of structuring a subjective vehicle router.

Keywords: Backpropagation Neural Network, Backpropagationalgorithm, Greedy routing procedure, Subjective criteria, Vehiclepriority, Cost evaluation, Route generation

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Authors: Ali Rafiee, Ahad Salimi, Ali Reza Roosta

Abstract:

Prostate cancer is one of the most frequent cancers in men and is a major cause of mortality in the most of countries. In many diagnostic and treatment procedures for prostate disease accurate detection of prostate boundaries in transrectal ultrasound (TRUS) images is required. This is a challenging and difficult task due to weak prostate boundaries, speckle noise and the short range of gray levels. In this paper a novel method for automatic prostate segmentation in TRUS images is presented. This method involves preprocessing (edge preserving noise reduction and smoothing) and prostate segmentation. The speckle reduction has been achieved by using stick filter and top-hat transform has been implemented for smoothing. A feed forward neural network and local binary pattern together have been use to find a point inside prostate object. Finally the boundary of prostate is extracted by the inside point and an active contour algorithm. A numbers of experiments are conducted to validate this method and results showed that this new algorithm extracted the prostate boundary with MSE less than 4.6% relative to boundary provided manually by physicians.

Keywords: Prostate segmentation, stick filter, neural network, active contour.

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Authors: Manasjyoti Bhuyan, Kandarpa Kumar Sarma

Abstract:

All the available algorithms for blind estimation namely constant modulus algorithm (CMA), Decision-Directed Algorithm (DDA/DFE) suffer from the problem of convergence to local minima. Also, if the channel drifts considerably, any DDA looses track of the channel. So, their usage is limited in varying channel conditions. The primary limitation in such cases is the requirement of certain overhead bits in the transmit framework which leads to wasteful use of the bandwidth. Also such arrangements fail to use channel state information (CSI) which is an important aid in improving the quality of reception. In this work, the main objective is to reduce the overhead imposed by the pilot symbols, which in effect reduces the system throughput. Also we formulate an arrangement based on certain dynamic Artificial Neural Network (ANN) topologies which not only contributes towards the lowering of the overhead but also facilitates the use of the CSI. A 2×2 Multiple Input Multiple Output (MIMO) system is simulated and the performance variation with different channel estimation schemes are evaluated. A new semi blind approach based on dynamic ANN is proposed for channel tracking in varying channel conditions and the performance is compared with perfectly known CSI and least square (LS) based estimation.

Keywords: MIMO, Artificial Neural Network (ANN), CMA, LS, CSI.

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Authors: Zahra Ghadampour, Gholamreza Rakhshandehroo

Abstract:

A concern that researchers usually face in different applications of Artificial Neural Network (ANN) is determination of the size of effective domain in time series. In this paper, trial and error method was used on groundwater depth time series to determine the size of effective domain in the series in an observation well in Union County, New Jersey, U.S. different domains of 20, 40, 60, 80, 100, and 120 preceding day were examined and the 80 days was considered as effective length of the domain. Data sets in different domains were fed to a Feed Forward Back Propagation ANN with one hidden layer and the groundwater depths were forecasted. Root Mean Square Error (RMSE) and the correlation factor (R2) of estimated and observed groundwater depths for all domains were determined. In general, groundwater depth forecast improved, as evidenced by lower RMSEs and higher R2s, when the domain length increased from 20 to 120. However, 80 days was selected as the effective domain because the improvement was less than 1% beyond that. Forecasted ground water depths utilizing measured daily data (set #1) and data averaged over the effective domain (set #2) were compared. It was postulated that more accurate nature of measured daily data was the reason for a better forecast with lower RMSE (0.1027 m compared to 0.255 m) in set #1. However, the size of input data in this set was 80 times the size of input data in set #2; a factor that may increase the computational effort unpredictably. It was concluded that 80 daily data may be successfully utilized to lower the size of input data sets considerably, while maintaining the effective information in the data set.

Keywords: Neural networks, groundwater depth, forecast.

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Authors: M. Sedighizadeh, A. Rezazadeh

Abstract:

Movable power sources of proton exchange membrane fuel cells (PEMFC) are the important research done in the current fuel cells (FC) field. The PEMFC system control influences the cell performance greatly and it is a control system for industrial complex problems, due to the imprecision, uncertainty and partial truth and intrinsic nonlinear characteristics of PEMFCs. In this paper an adaptive PI control strategy using neural network adaptive Morlet wavelet for control is proposed. It is based on a single layer feed forward neural networks with hidden nodes of adaptive morlet wavelet functions controller and an infinite impulse response (IIR) recurrent structure. The IIR is combined by cascading to the network to provide double local structure resulting in improving speed of learning. The proposed method is applied to a typical 1 KW PEMFC system and the results show the proposed method has more accuracy against to MLP (Multi Layer Perceptron) method.

Keywords: Adaptive Control, Morlet Wavelets, PEMFC.

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Authors: Yifan Fan, Xudong Luo, Pingping Lin

Abstract:

Nowadays, dialogue systems increasingly become the way for humans to access many computer systems. So, humans can interact with computers in natural language. A dialogue system consists of three parts: understanding what humans say in natural language, managing dialogue, and generating responses in natural language. In this paper, we survey deep learning based methods for dialogue management, response generation and dialogue evaluation. Specifically, these methods are based on neural network, long short-term memory network, deep reinforcement learning, pre-training and generative adversarial network. We compare these methods and point out the further research directions.

Keywords: Dialogue management, response generation, reinforcement learning, deep learning, evaluation.

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Authors: D. Prangchumpol

Abstract:

This paper is a description approach to predict incoming and outgoing data rate in network system by using association rule discover, which is one of the data mining techniques. Information of incoming and outgoing data in each times and network bandwidth are network performance parameters, which needed to solve in the traffic problem. Since congestion and data loss are important network problems. The result of this technique can predicted future network traffic. In addition, this research is useful for network routing selection and network performance improvement.

Keywords: Traffic prediction, association rule, data mining.

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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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Authors: Daniel Rivero, Julián Dorado, Juan R. Rabuñal, Alejandro Pazos, Javier Pereira

Abstract:

The development of Artificial Neural Networks (ANNs) is usually a slow process in which the human expert has to test several architectures until he finds the one that achieves best results to solve a certain problem. This work presents a new technique that uses Genetic Programming (GP) for automatically generating ANNs. To do this, the GP algorithm had to be changed in order to work with graph structures, so ANNs can be developed. This technique also allows the obtaining of simplified networks that solve the problem with a small group of neurons. In order to measure the performance of the system and to compare the results with other ANN development methods by means of Evolutionary Computation (EC) techniques, several tests were performed with problems based on some of the most used test databases. The results of those comparisons show that the system achieves good results comparable with the already existing techniques and, in most of the cases, they worked better than those techniques.

Keywords: Artificial Neural Networks, Evolutionary Computation, Genetic Programming.

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