Search results for: k-nearest neighbor algorithm

Authors: Yuriy A. Shevchenko, Konstantin V. Nefedev

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We consider the antiferromagnetic systems of Ising spins located at the sites of the hexagonal, triangular and pyrochlore lattices. Such systems can be diluted to a certain concentration level by randomly replacing the magnetic spins with nonmagnetic ones. Quite recently we studied density of states (DOS) was calculated by the Wang-Landau method. Based on the obtained data, we calculated the dependence of the residual entropy (entropy at a temperature tending to zero) on the dilution concentration for quite large systems (more than 2000 spins). In the current study, we obtained the same data for small systems (less than 20 spins) by a complete search of all possible magnetic configurations and compared the result with the result for large systems. The shape of the curve remains unchanged in both cases, but the specific values of the residual entropy are different because of the finite size effect.

Keywords: entropy, pyrochlore, spin ice, Wang-Landau algorithm

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Authors: Ali Cheraghian, Farshid Hajati, Soheila Gheisari, Yongsheng Gao

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In this paper, we present a novel 2.5D face recognition method based on Gabor Discrete Cosine Transform (GDCT). In the proposed method, the Gabor filter is applied to extract feature vectors from the texture and the depth information. Then, Discrete Cosine Transform (DCT) is used for dimensionality and redundancy reduction to improve computational efficiency. The system is combined texture and depth information in the decision level, which presents higher performance compared to methods, which use texture and depth information, separately. The proposed algorithm is examined on publically available Bosphorus database including models with pose variation. The experimental results show that the proposed method has a higher performance compared to the benchmark.

Keywords: Gabor filter, discrete cosine transform, 2.5d face recognition, pose

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Authors: K. Roushanger, A. Soleymanzadeh

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Weirs are structures often used in irrigation techniques, sewer networks and flood protection. However, the hydraulic behavior of this type of weir is complex and difficult to predict accurately. An accurate flow prediction over a weir mainly depends on the proper estimation of discharge coefficient. In this study, the Genetic Expression Programming (GEP) approach was used for predicting trapezoidal and rectangular sharp-crested side weirs discharge coefficient. Three different performance indexes are used as comparing criteria for the evaluation of the model’s performances. The obtained results approved capability of GEP in prediction of trapezoidal and rectangular side weirs discharge coefficient. The results also revealed the influence of downstream Froude number for trapezoidal weir and upstream Froude number for rectangular weir in prediction of the discharge coefficient for both of side weirs.

Keywords: discharge coefficient, genetic expression programming, trapezoidal weir

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Authors: Mohammad Ghavami, Reza S. Dilmaghani

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This paper presents an adaptive framework for modelling financial markets using equity risk premiums, risk free rates and volatilities. The recorded economic factors are initially used to train four adaptive filters for a certain limited period of time in the past. Once the systems are trained, the adjusted coefficients are used for modelling and prediction of an important financial market index. Two different approaches based on least mean squares (LMS) and recursive least squares (RLS) algorithms are investigated. Performance analysis of each method in terms of the mean squared error (MSE) is presented and the results are discussed. Computer simulations carried out using recorded data show MSEs of 4% and 3.4% for the next month prediction using LMS and RLS adaptive algorithms, respectively. In terms of twelve months prediction, RLS method shows a better tendency estimation compared to the LMS algorithm.

Keywords: adaptive methods, LSE, MSE, prediction of financial Markets

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Authors: Beema Akbar, Varun P. Gopi, V. Suresh Babu

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Colon cancer causes the deaths of about half a million people every year. The common method of its detection is histopathological tissue analysis, it leads to tiredness and workload to the pathologist. A novel method is proposed that combines both structural and statistical pattern recognition used for the detection of colon cancer. This paper presents a comparison among the different classifiers such as Multilayer Perception (MLP), Sequential Minimal Optimization (SMO), Bayesian Logistic Regression (BLR) and k-star by using classification accuracy and error rate based on the percentage split method. The result shows that the best algorithm in WEKA is MLP classifier with an accuracy of 83.333% and kappa statistics is 0.625. The MLP classifier which has a lower error rate, will be preferred as more powerful classification capability.

Keywords: colon cancer, histopathological image, structural and statistical pattern recognition, multilayer perception

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Authors: Boukhris Lahouari, Bouchetara Mostefa

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The active safety of a vehicle is mainly influenced by the properties of the installed braking system. With the increase in road traffic density and travel speeds, increasingly stringent requirements are placed on the vehicle's behaviour during braking. The achievable decelerations are limited by the physical aspect characterized by the coefficient of friction between the tires and the ground. As a result, it follows that an optimized distribution of braking forces becomes necessary for a better use of friction coefficients. This objective could only be achieved if sufficient knowledge is available on the theory of vehicle dynamics during braking and on current standards for the approval of braking systems. This will facilitate the development of a braking force calculation algorithm that will enable an optimized distribution of braking forces to be achieved. Operating safety is conditioned by the requirements of efficiency, progressiveness, regularity or fidelity of a braking system without obviously neglecting the recommendations imposed by the legislator.

Keywords: brake force distribution, distribution diagram, friction coefficient, brake by wire

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Authors: F. Karim

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In this paper, triangular lattice index-guiding photonic crystal fibers (PCFs) are synthesized to compensate the chromatic dispersion of a single mode fiber (SMF-28) for an 80 km optical link operating at 1.55 µm, by using the directed tabu search algorithm. Hole-to-hole distance, circular air-hole diameter, solid-core diameter, ring number and PCF length parameters are optimized for this purpose. Three Synthesized PCFs with different physical parameters are compared in terms of their objective functions values, residual dispersions and compensation ratios.

Keywords: triangular lattice index-guiding photonic crystal fiber, dispersion compensation, directed tabu search, synthesis

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Authors: I. Bentchikou, A. Tlemcani, F. Boudjema, D. Boukhetala, N. Ould Cherchali

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In this paper, hybrid approach is proposed to regulate the voltages of the floating capacitor multicell inverter and the current in the load. This structure makes it possible to ensure the distribution of the voltage stresses on the various low-voltage semiconductor components connected in series. And as the problem and to keep a constant voltage across the capacitors. Thus, it is necessary to ensure a distribution balanced voltages at the terminals of floating capacitors thanks to Algorithm develop for this, using the Petri nets. So we consider a three-cell converter represented as a hybrid system with eight modes of operation. The operating modes of the system are governed by the control reference voltage and a reference current. Finally, we present the results of the simulation with MATLAB/SIMULINK to illustrate the performances of this approach.

Keywords: hybrid control, floating condensers, multicellular converter, petri nets

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Authors: Pham Van Nha, Le Cam Binh

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Particle swarm optimization (PSO) is a population-based stochastic optimization algorithm. PSO was inspired by the natural behavior of birds and fish in migration and foraging for food. PSO is considered as a multidisciplinary optimization model that can be applied in various optimization problems. PSO’s ideas are simple and easy to understand but PSO is only applied in simple model problems. We think that in order to expand the applicability of PSO in complex problems, PSO should be described more explicitly in the form of a mathematical model. In this paper, we represent PSO in a mathematical model and apply in the multivariate data classification. First, PSOs general mathematical model (MPSO) is analyzed as a universal optimization model. Then, Model of Optimal Centroids (MOC) is proposed for the multivariate data classification. Experiments were conducted on some benchmark data sets to prove the effectiveness of MOC compared with several proposed schemes.

Keywords: analysis of optimization, artificial intelligence based optimization, optimization for learning and data analysis, global optimization

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Authors: Kelaiaia Mounia Samira, Labar Hocine, Mesbah Tarek, Kelaiaia samia

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The photovoltaic panel produces green power, and because of its availability across the globe, it can supply isolated loads (site away of the electrical network or difficult of access). Unfortunately this energy remains very expensive. The most application of these types of power needs storage devices, the Lithium batteries are commonly used because of its powerful storage capability. Using a solar panel or an array of panels without a controller that can perform MPPT will often result in wasted power, which results in the need to install more panels for the same power requirement. For devices that have the battery connected directly to the panel, this will also result in premature battery failure or capacity loss. In this paper it is proposed a modified P&O algorithm for the MPPT which takes in account the battery’s internal resistance vs temperature and stage of charging. Of course the temperature variation and irradiation of the PV panel are also introduced.

Keywords: modeling, battery, MPPT, charging, PV Panel

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Authors: Zhenqiu Liu

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Visualizing the heterogeneity within cell-populations for single-cell RNA-seq data is crucial for studying the functional diversity of a cell. However, because of the high level of noises, outlier, and dropouts, it is very challenging to measure the cell-to-cell similarity (distance), visualize and cluster the data in a low-dimension. Minimum volume embedding (MVE) projects the data into a lower-dimensional space and is a promising tool for data visualization. However, it is computationally inefficient to solve a semi-definite programming (SDP) when the sample size is large. Therefore, it is not applicable to single-cell RNA-seq data with thousands of samples. In this paper, we develop an efficient algorithm with an accelerated proximal gradient method and visualize the single-cell RNA-seq data efficiently. We demonstrate that the proposed approach separates known subpopulations more accurately in single-cell data sets than other existing dimension reduction methods.

Keywords: single-cell RNA-seq, minimum volume embedding, visualization, accelerated proximal gradient method

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Authors: Charalampos Saridakis, Stelios Tsafarakis

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Although environmental concern is on the rise across Europe, current market data indicate that adoption rates of environmentally friendly vehicles remain extremely low. Against this background, the aim of this paper is to a) assess preferences of European consumers for clean-fuel cars and their characteristics and b) design car lines that optimize the combination of fuel types among models in the line-up. In this direction, the authors introduce a new evolutionary mechanism and implement it to stated-preference data derived from a large-scale choice-based conjoint experiment that measures consumer preferences for various factors affecting clean-fuel vehicle (CFV) adoption. The proposed two-step methodology provides interesting insights into how new and existing fuel-types can be combined in a car line that maximizes customer satisfaction.

Keywords: clean-fuel vehicles, product line design, conjoint analysis, choice experiment, differential evolution

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Authors: Jessica A. Soto-Bear, Virginia González-Vélez, Norma Castañeda-Villa, Amparo Gil

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Glutamate release of the cochlear inner hair cell (IHC) ribbon synapse is a fundamental step in transferring sound information in the auditory pathway. Otoferlin is the calcium sensor in the IHC and its activity has been related to many auditory disorders. In order to simulate secretion dynamics occurring in the IHC in a few milliseconds timescale and with high spatial resolution, we proposed an active-zone model solved with Monte Carlo algorithms. We included models for calcium buffered diffusion, calcium-binding schemes for vesicle fusion, and L-type voltage-gated calcium channels. Our results indicate that calcium influx and calcium binding is managing IHC secretion as a function of voltage depolarization, which in turn mean that IHC response depends on sound intensity.

Keywords: inner hair cells, Monte Carlo algorithm, Otoferlin, secretion

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Authors: Li Hui, Riyadh Hindi

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Concrete structures frequently suffer from crack formation, a critical issue that can significantly reduce their lifespan by allowing damaging agents to enter. Traditional methods of crack detection depend on manual visual inspections, which heavily relies on the experience and expertise of inspectors using tools. In this study, a more efficient, computer vision-based approach is introduced by using the lightweight MobileNetV2 neural network. A dataset of 40,000 images was used to develop a specialized crack evaluation algorithm. The analysis indicates that MobileNetV2 matches the accuracy of traditional CNN methods but is more efficient due to its smaller size, making it well-suited for mobile device applications. The effectiveness and reliability of this new method were validated through experimental testing, highlighting its potential as an automated solution for crack detection in concrete structures.

Keywords: Concrete crack, computer vision, deep learning, MobileNetV2 neural network

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Authors: Richard Tanaka, Ying Zhu

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This paper studies a few randomized algorithms in application-layer peer-to-peer networks. The significant gain in scalability and resilience that peer-to-peer networks provide has made them widely used and adopted in many real-world distributed systems and applications. The unique properties of peer-to-peer networks make them particularly suitable for randomized algorithms such as random walks and gossip algorithms. Instead of simulations of peer-to-peer networks, we leverage the Docker virtual container technology to develop implementations of the peer-to-peer networks and these distributed randomized algorithms running on top of them. We can thus analyze their behaviour and performance in realistic settings. We further consider the problem of identifying high-risk bottleneck links in the network with the objective of improving the resilience and reliability of peer-to-peer networks. We propose a randomized algorithm to solve this problem and evaluate its performance by simulations.

Keywords: distributed randomized algorithms, peer-to-peer networks, virtual container technology, resilient networks

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Authors: S. Ghorbani, N. I. Polushin

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Vibration during machining process is crucial since it affects cutting tool, machine, and workpiece leading to a tool wear, tool breakage, and an unacceptable surface roughness. This paper applies a nonparametric statistical method, single decision tree (SDT), to identify factors affecting on vibration in machining process. Workpiece material (AISI 1045 Steel, AA2024 Aluminum alloy, A48-class30 Gray Cast Iron), cutting tool (conventional, cutting tool with holes in toolholder, cutting tool filled up with epoxy-granite), tool overhang (41-65 mm), spindle speed (630-1000 rpm), feed rate (0.05-0.075 mm/rev) and depth of cut (0.05-0.15 mm) were used as input variables, while vibration was the output parameter. It is concluded that workpiece material is the most important parameters for natural frequency followed by cutting tool and overhang.

Keywords: cutting condition, vibration, natural frequency, decision tree, CART algorithm

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Authors: Yi F. Wu, Ai Q. Li, Hao Wang

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Taking a novel type of bridge bearings with the diameter being 100mm as an example, the theoretical analysis, the experimental research as well as the numerical simulation of the bearing were conducted. Since the normal compression-shear machines cannot be applied to the small-size bearing, an improved device to test the properties of the bearing was proposed and fabricated. Besides, the simulation of the bearing was conducted on the basis of the explicit finite element software ANSYS/LS-DYNA, and some parameters of the bearing are modified in the finite element model to effectively reduce the computation cost. Results show that all the research methods are capable of revealing the fundamental properties of the small-size bearings, and a combined use of these methods can better catch both the integral properties and the inner detailed mechanical behaviors of the bearing.

Keywords: ANSYS/LS-DYNA, compression shear, contact analysis, explicit algorithm, small-size

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Authors: Danilo López, Edwin Rivas, Fernando Pedraza

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Currently, one of the major challenges in wireless networks is the optimal use of radio spectrum, which is managed inefficiently. One of the solutions to existing problem converges in the use of Cognitive Radio (CR), as an essential parameter so that the use of the available licensed spectrum is possible (by secondary users), well above the usage values that are currently detected; thus allowing the opportunistic use of the channel in the absence of primary users (PU). This article presents the results found when estimating or predicting the future use of a spectral transmission band (from the perspective of the PU) for a chaotic type channel arrival behavior. The time series prediction method (which the PU represents) used is ANFIS (Adaptive Neuro Fuzzy Inference System). The results obtained were compared to those delivered by the RNA (Artificial Neural Network) algorithm. The results show better performance in the characterization (modeling and prediction) with the ANFIS methodology.

Keywords: ANFIS, cognitive radio, prediction primary user, RNA

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Authors: Nikhat Nawaz, S. Srinivasulu, P. Kesava Rao

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Feature extraction plays an important role in many remote sensing applications. Automatic extraction of water bodies is of great significance in many remote sensing applications like change detection, image retrieval etc. This paper presents a procedure for automatic extraction of water information from remote sensing images. The algorithm uses the relative location of R-colour component of the chromaticity diagram. This method is then integrated with the effectiveness of the spatial scale transformation of whole method. The whole method is based on water index fitted from spectral library. Experimental results demonstrate the improved accuracy and effectiveness of the integrated method for automatic extraction of water bodies.

Keywords: feature extraction, remote sensing, image retrieval, chromaticity, water index, spectral library, integrated method

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Authors: Mohamed Barbary, Mohamed H. Abd El-azeem

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Maneuvering non-ellipsoidal extended object tracking (M-NEOT) using high-resolution inverse synthetic aperture radar (ISAR) observations is gaining momentum recently. This work presents a new robust implementation of the Jump Markov (JM) multi-Bernoulli (MB) filter for M-NEOT, where the M-NEOT’s ISAR observations are characterized using a skewed (SK) non-symmetrically normal distribution. To cope with the possible abrupt change of kinematic state, extension, and observation distribution over an extended object when a target maneuvers, a multiple model technique is represented based on an MB-track-before-detect (TBD) filter supported by SK-sub-random matrix model (RMM) or sub-ellipses framework. Simulation results demonstrate this remarkable impact.

Keywords: maneuvering extended objects, ISAR, skewed normal distribution, sub-RMM, JM-MB-TBD filter

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Authors: Atef Ibrahim, Hamed Elsimary, Abdullah Aljumah, Fayez Gebali

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This paper presents a novel semi-systolic array architecture for an optimized parallel sequence alignment algorithm. This architecture has the advantage that it can be modified to be reused for multiple pass processing in order to increase the number of processing elements that can be packed into a single FPGA and to increase the number of sequences that can be aligned in parallel in a single FPGA. This resolves the potential problem of many FPGA resources left unused for designs that have large values of short read length. When using the previously published conventional hardware design. FPGA implementation results show that, for large values of short read lengths (M>128), the proposed design has a slightly higher speed up and FPGA utilization over the the conventional one.

Keywords: bioinformatics, genome sequence alignment, re-sequencing applications, systolic array

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Authors: Kapila Warnakulasuriya, Walimuni Janaka Mendis

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In this study, an artificial intelligence-based approach is developed to diagnose abnormal tissues in human or animal bodies by analyzing magnetic resonance signals. As opposed to the conventional method of generating an image from the magnetic resonance signals, which are then evaluated by a radiologist for the diagnosis of abnormalities, in the discussed approach, the magnetic resonance signals are analyzed by an artificial intelligence algorithm without having to generate or analyze an image. The AI-based program compares magnetic resonance signals with millions of possible magnetic resonance waveforms which can be generated from various types of normal tissues. Waveforms generated by abnormal tissues are then identified, and images of the abnormal tissues are generated with the possible location of them in the body for further diagnostic tests.

Keywords: magnetic resonance, artificial intelligence, magnetic waveform analysis, abnormal tissues

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Authors: Jung–Min Yang

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Solvability of the model matching problem for input/output switched asynchronous sequential machines is discussed in this paper. The control objective is to determine the existence condition and design algorithm for a corrective controller that can match the stable-state behavior of the closed-loop system to that of a reference model. Switching operations and correction procedures are incorporated using output feedback so that the controlled switched machine can show the desired input/output behavior. A matrix expression is presented to address reachability of switched asynchronous sequential machines with output equivalence with respect to a model. The presented reachability condition for the controller design is validated in a simple example.

Keywords: asynchronous sequential machines, corrective control, model matching, input/output control

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Authors: Amira Dhokar, Lobna Hlaoua, Lotfi Ben Romdhane

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Tweet contextualization (TC) is a new issue that aims to answer questions of the form 'What is this tweet about?' The idea of this task was imagined as an extension of a previous area called multi-document summarization (MDS), which consists in generating a summary from many sources. In both TC and MDS, the summary should ideally contain the most relevant information of the topic that is being discussed in the source texts (for MDS) and related to the query (for TC). Furthermore of being informative, a summary should be coherent, i.e. well written to be readable and grammatically compact. Hence, coherence is an essential characteristic in order to produce comprehensible texts. In this paper, we propose a new approach to improve readability and coherence for tweet contextualization based on bipartite graphs. The main idea of our proposed method is to reorder sentences in a given paragraph by combining most expressive words detection and HITS (Hyperlink-Induced Topic Search) algorithm to make up a coherent context.

Keywords: bipartite graphs, readability, summarization, tweet contextualization

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Authors: Yuzhi Cai

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This talk presents a Bayesian approach to quantile autoregressive (QAR) time series model estimation and forecasting. We establish that the joint posterior distribution of the model parameters and future values is well defined. The associated MCMC algorithm for parameter estimation and forecasting converges to the posterior distribution quickly. We also present a combining forecasts technique to produce more accurate out-of-sample forecasts by using a weighted sequence of fitted QAR models. A moving window method to check the quality of the estimated conditional quantiles is developed. We verify our methodology using simulation studies and then apply it to currency exchange rate data. An application of the method to the USD to GBP daily currency exchange rates will also be discussed. The results obtained show that an unequally weighted combining method performs better than other forecasting methodology.

Keywords: combining forecasts, MCMC, quantile modelling, quantile forecasting, predictive density functions

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Authors: Amor Jnifene, Cedric Cocaud

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One of the most constraining problems facing the development of autonomous vehicles is the limitations of current technologies. Guidance and navigation controllers need to be faster and more robust. Communication data links need to be more reliable and secure. For an Unmanned Aerial Vehicles (UAV) to be useful, and fully autonomous, one important feature that needs to be an integral part of the navigation system is autonomous trajectory planning. The work discussed in this paper presents a method for on-line trajectory planning for UAV’s. This method takes into account various constraints of different types including specific vectors of approach close to target points, multiple objectives, and other constraints related to speed, altitude, and obstacle avoidance. The trajectory produced by the proposed method ensures a smooth transition between different segments, satisfies the minimum curvature imposed by the dynamics of the UAV, and finds the optimum velocity based on available atmospheric conditions. Given a set of objective points and waypoints a skeleton of the trajectory is constructed first by linking all waypoints with straight segments based on the order in which they are encountered in the path. Secondly, vectors of approach (VoA) are assigned to objective waypoints and their preceding transitional waypoint if any. Thirdly, the straight segments are replaced by 3D curvilinear trajectories taking into account the aircraft dynamics. In summary, this work presents a method for on-line 3D trajectory generation (TG) of Unmanned Aerial Vehicles (UAVs). The method takes as inputs a series of waypoints and an optional vector of approach for each of the waypoints. Using a dynamic model based on the performance equations of fixed wing aircrafts, the TG computes a set of 3D parametric curves establishing a course between every pair of waypoints, and assembling these sets of curves to construct a complete trajectory. The algorithm ensures geometric continuity at each connection point between two sets of curves. The geometry of the trajectory is optimized according to the dynamic characteristics of the aircraft such that the result translates into a series of dynamically feasible maneuvers. In summary, this work presents a method for on-line 3D trajectory generation (TG) of Unmanned Aerial Vehicles (UAVs). The method takes as inputs a series of waypoints and an optional vector of approach for each of the waypoints. Using a dynamic model based on the performance equations of fixed wing aircraft, the TG computes a set of 3D parametric curves establishing a course between every pair of waypoints, and assembling these sets of curves to construct a complete trajectory. The algorithm ensures geometric continuity at each connection point between two sets of curves. The geometry of the trajectory is optimized according to the dynamic characteristics of the aircraft such that the result translates into a series of dynamically feasible maneuvers.

Keywords: trajectory planning, unmanned autonomous air vehicle, vector of approach, waypoints

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Authors: Radhia Toujani, Jalel Akaichi

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Social Networks generally present a hierarchy of communities. To determine these communities and the relationship between them, detection algorithms should be applied. Most of the existing algorithms, proposed for hierarchical communities identification, are based on either agglomerative clustering or divisive clustering. In this paper, we present a hybrid hierarchical clustering approach for community detection based on both bottom-up and bottom-down clustering. Obviously, our approach provides more relevant community structure than hierarchical method which considers only divisive or agglomerative clustering to identify communities. Moreover, we performed some comparative experiments to enhance the quality of the clustering results and to show the effectiveness of our algorithm.

Keywords: agglomerative hierarchical clustering, community structure, divisive hierarchical clustering, hybrid hierarchical clustering, opinion mining, social network, social network analysis

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Authors: Kolade Olawande Owoeye, George R. S. Weir

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The widespread of terrorism and extremism activities on the internet has become a major threat to the government and national securities due to their potential dangers which have necessitated the need for intelligence gathering via web and real-time monitoring of potential websites for extremist activities. However, the manual classification for such contents is practically difficult or time-consuming. In response to this challenge, an automated classification system called composite technique was developed. This is a computational framework that explores the combination of both semantics and syntactic features of textual contents of a web. We implemented the framework on a set of extremist webpages dataset that has been subjected to the manual classification process. Therein, we developed a classification model on the data using J48 decision algorithm, this is to generate a measure of how well each page can be classified into their appropriate classes. The classification result obtained from our method when compared with other states of arts, indicated a 96% success rate in classifying overall webpages when matched against the manual classification.

Keywords: extremist, web pages, classification, semantics, posit

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Authors: Goran Begović

Abstract:

In recent years, many researchers are focusing on non-intrusive measuring methods when it comes to human biosignals. These methods provide solutions for everyday use, whether it’s health monitoring or finessing the workout routine. One of the biggest issues with these solutions is that the sensors’ accuracy is highly variable due to many factors, such as ambiental light, skin color diversity, etc. That is why we wanted to explore different outcomes under those kinds of circumstances in order to find the most optimal algorithm(s) for extracting heart rate (HR) information. The optimization of such algorithms can benefit the wider, cheaper, and safer application of home health monitoring, without having to visit medical professionals as often when it comes to observing heart irregularities. In this study, we explored the accuracy of infrared (IR), red, and green LED sensorics in a controlled environment and compared the results with a medically accurate ECG monitoring device.

Keywords: data science, ECG, heart rate, holter monitor, LED sensors

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Authors: Sakshi Piplani, Ajit Kumar

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Valproic acid (VPA) is the first synthetic therapeutic agent used to treat epileptic disorders, which account for affecting nearly 1% world population. Teratogenicity caused by VPA has prompted the search for next generation drug with better efficacy and lower side effects. Recent studies have posed HDAC8 as direct target of VPA that causes the teratogenic effect in foetus. We have employed molecular dynamics (MD) and docking simulations to understand the binding mode of VPA and their analogues onto HDAC8. A total of twenty 3D-structures of human HDAC8 isoforms were selected using BLAST-P search against PDB. Multiple sequence alignment was carried out using ClustalW and PDB-3F07 having least missing and mutated regions was selected for study. The missing residues of loop region were constructed using MODELLER and energy was minimized. A set of 216 structural analogues (>90% identity) of VPA were obtained from Pubchem and ZINC database and their energy was optimized with Chemsketch software using 3-D CHARMM-type force field. Four major neurotransmitters (GABAt, SSADH, α-KGDH, GAD) involved in anticonvulsant activity were docked with VPA and its analogues. Out of 216 analogues, 75 were selected on the basis of lower binding energy and inhibition constant as compared to VPA, thus predicted to have anti-convulsant activity. Selected hHDAC8 structure was then subjected to MD Simulation using licenced version YASARA with AMBER99SB force field. The structure was solvated in rectangular box of TIP3P. The simulation was carried out with periodic boundary conditions and electrostatic interactions and treated with Particle mesh Ewald algorithm. pH of system was set to 7.4, temperature 323K and pressure 1atm respectively. Simulation snapshots were stored every 25ps. The MD simulation was carried out for 20ns and pdb file of HDAC8 structure was saved every 2ns. The structures were analysed using castP and UCSF Chimera and most stabilized structure (20ns) was used for docking study. Molecular docking of 75 selected VPA-analogues with PDB-3F07 was performed using AUTODOCK4.2.6. Lamarckian Genetic Algorithm was used to generate conformations of docked ligand and structure. The docking study revealed that VPA and its analogues have more affinity towards ‘hydrophobic active site channel’, due to its hydrophobic properties and allows VPA and their analogues to take part in van der Waal interactions with TYR24, HIS42, VAL41, TYR20, SER138, TRP137 while TRP137 and SER138 showed hydrogen bonding interaction with VPA-analogues. 14 analogues showed better binding affinity than VPA. ADMET SAR server was used to predict the ADMET properties of selected VPA analogues for predicting their druggability. On the basis of ADMET screening, 09 molecules were selected and are being used for in-vivo evaluation using Danio rerio model.

Keywords: HDAC8, docking, molecular dynamics simulation, valproic acid

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