Search results for: quantum algorithms
1451 Glushkov's Construction for Functional Subsequential Transducers
Authors: Aleksander Mendoza
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Glushkov's construction has many interesting properties, and they become even more evident when applied to transducers. This article strives to show the vast range of possible extensions and optimisations for this algorithm. Special flavour of regular expressions is introduced, which can be efficiently converted to e-free functional subsequential weighted finite state transducers. Produced automata are very compact, as they contain only one state for each symbol (from input alphabet) of original expression and only one transition for each range of symbols, no matter how large. Such compactified ranges of transitions allow for efficient binary search lookup during automaton evaluation. All the methods and algorithms presented here were used to implement open-source compiler of regular expressions for multitape transducers.Keywords: weighted automata, transducers, Glushkov, follow automata, regular expressions
Procedia PDF Downloads 1621450 Hate Speech Detection Using Deep Learning and Machine Learning Models
Authors: Nabil Shawkat, Jamil Saquer
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Social media has accelerated our ability to engage with others and eliminated many communication barriers. On the other hand, the widespread use of social media resulted in an increase in online hate speech. This has drastic impacts on vulnerable individuals and societies. Therefore, it is critical to detect hate speech to prevent innocent users and vulnerable communities from becoming victims of hate speech. We investigate the performance of different deep learning and machine learning algorithms on three different datasets. Our results show that the BERT model gives the best performance among all the models by achieving an F1-score of 90.6% on one of the datasets and F1-scores of 89.7% and 88.2% on the other two datasets.Keywords: hate speech, machine learning, deep learning, abusive words, social media, text classification
Procedia PDF Downloads 1361449 Review and Comparison of Associative Classification Data Mining Approaches
Authors: Suzan Wedyan
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Data mining is one of the main phases in the Knowledge Discovery Database (KDD) which is responsible of finding hidden and useful knowledge from databases. There are many different tasks for data mining including regression, pattern recognition, clustering, classification, and association rule. In recent years a promising data mining approach called associative classification (AC) has been proposed, AC integrates classification and association rule discovery to build classification models (classifiers). This paper surveys and critically compares several AC algorithms with reference of the different procedures are used in each algorithm, such as rule learning, rule sorting, rule pruning, classifier building, and class allocation for test cases.Keywords: associative classification, classification, data mining, learning, rule ranking, rule pruning, prediction
Procedia PDF Downloads 5371448 Lanthanide-Mediated Aggregation of Glutathione-Capped Gold Nanoclusters Exhibiting Strong Luminescence and Fluorescence Turn-on for Sensing Alkaline Phosphatase
Authors: Jyun-Guo You, Wei-Lung Tseng
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Herein, this study represents a synthetic route for producing highly luminescent AuNCs based on the integration of two concepts, including thiol-induced luminescence enhancement of ligand-insufficient GSH-AuNCs and Ce3+-induced aggregation of GSH-AuNCs. The synthesis of GSH-AuNCs was conducted by modifying the previously reported procedure. To produce more Au(I)-GSH complexes on the surface of ligand-insufficient GSH-AuNCs, the extra GSH is added to attach onto the AuNC surface. The formed ligand-sufficient GSH-AuNCs (LS-GSH-AuNCs) emit relatively strong luminescence. The luminescence of LS-GSH-AuNCs is further enhanced by the coordination of two carboxylic groups (pKa1 = 2 and pKa2 = 3.5) of GSH and lanthanide ions, which induce the self-assembly of LS-GSH-AuNCs. As a result, the quantum yield of the self-assembled LS-GSH-AuNCs (SA-AuNCs) was improved to be 13%. Interestingly, the SA-AuNCs were dissembled into LS-GSH-AuNCs in the presence of adenosine triphosphate (ATP) because of the formation of the ATP- lanthanide ion complexes. Our assay was employed to detect alkaline phosphatase (ALP) activity over the range of 0.1−10 U/mL with a limit of detection (LOD) of 0.03 U/mL.Keywords: self-assembly, lanthanide ion, adenosine triphosphate, alkaline phosphatase
Procedia PDF Downloads 1701447 Analysis on Thermococcus achaeans with Frequent Pattern Mining
Authors: Jeongyeob Hong, Myeonghoon Park, Taeson Yoon
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After the advent of Achaeans which utilize different metabolism pathway and contain conspicuously different cellular structure, they have been recognized as possible materials for developing quality of human beings. Among diverse Achaeans, in this paper, we compared 16s RNA Sequences of four different species of Thermococcus: Achaeans genus specialized in sulfur-dealing metabolism. Four Species, Barophilus, Kodakarensis, Hydrothermalis, and Onnurineus, live near the hydrothermal vent that emits extreme amount of sulfur and heat. By comparing ribosomal sequences of aforementioned four species, we found similarities in their sequences and expressed protein, enabling us to expect that certain ribosomal sequence or proteins are vital for their survival. Apriori algorithms and Decision Tree were used. for comparison.Keywords: Achaeans, Thermococcus, apriori algorithm, decision tree
Procedia PDF Downloads 2901446 A Probabilistic View of the Spatial Pooler in Hierarchical Temporal Memory
Authors: Mackenzie Leake, Liyu Xia, Kamil Rocki, Wayne Imaino
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In the Hierarchical Temporal Memory (HTM) paradigm the effect of overlap between inputs on the activation of columns in the spatial pooler is studied. Numerical results suggest that similar inputs are represented by similar sets of columns and dissimilar inputs are represented by dissimilar sets of columns. It is shown that the spatial pooler produces these results under certain conditions for the connectivity and proximal thresholds. Following the discussion of the initialization of parameters for the thresholds, corresponding qualitative arguments about the learning dynamics of the spatial pooler are discussed.Keywords: hierarchical temporal memory, HTM, learning algorithms, machine learning, spatial pooler
Procedia PDF Downloads 3451445 Unsupervised Learning of Spatiotemporally Coherent Metrics
Authors: Ross Goroshin, Joan Bruna, Jonathan Tompson, David Eigen, Yann LeCun
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Current state-of-the-art classification and detection algorithms rely on supervised training. In this work we study unsupervised feature learning in the context of temporally coherent video data. We focus on feature learning from unlabeled video data, using the assumption that adjacent video frames contain semantically similar information. This assumption is exploited to train a convolutional pooling auto-encoder regularized by slowness and sparsity. We establish a connection between slow feature learning to metric learning and show that the trained encoder can be used to define a more temporally and semantically coherent metric.Keywords: machine learning, pattern clustering, pooling, classification
Procedia PDF Downloads 4561444 Modeling Methodologies for Optimization and Decision Support on Coastal Transport Information System (Co.Tr.I.S.)
Authors: Vassilios Moussas, Dimos N. Pantazis, Panagioths Stratakis
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The aim of this paper is to present the optimization methodology developed in the frame of a Coastal Transport Information System. The system will be used for the effective design of coastal transportation lines and incorporates subsystems that implement models, tools and techniques that may support the design of improved networks. The role of the optimization and decision subsystem is to provide the user with better and optimal scenarios that will best fulfill any constrains, goals or requirements posed. The complexity of the problem and the large number of parameters and objectives involved led to the adoption of an evolutionary method (Genetic Algorithms). The problem model and the subsystem structure are presented in detail, and, its support for simulation is also discussed.Keywords: coastal transport, modeling, optimization
Procedia PDF Downloads 4991443 Pythagorean-Platonic Lattice Method for Finding all Co-Prime Right Angle Triangles
Authors: Anthony Overmars, Sitalakshmi Venkatraman
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This paper presents a method for determining all of the co-prime right angle triangles in the Euclidean field by looking at the intersection of the Pythagorean and Platonic right angle triangles and the corresponding lattice that this produces. The co-prime properties of each lattice point representing a unique right angle triangle are then considered. This paper proposes a conjunction between these two ancient disparaging theorists. This work has wide applications in information security where cryptography involves improved ways of finding tuples of prime numbers for secure communication systems. In particular, this paper has direct impact in enhancing the encryption and decryption algorithms in cryptography.Keywords: Pythagorean triples, platonic triples, right angle triangles, co-prime numbers, cryptography
Procedia PDF Downloads 2391442 Rescheduling of Manufacturing Flow Shop under Different Types of Disruption
Authors: M. Ndeley
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Now our days, Almost all manufacturing facilities need to use production planning and scheduling systems to increase productivity and to reduce production costs. Real-life production operations are subject to a large number of unexpected disruptions that may invalidate the original schedules. In these cases, rescheduling is essential to minimize the impact on the performance of the system. In this work we consider flow shop layouts that have seldom been studied in the rescheduling literature. We generate and employ three types of disruption that interrupt the original schedules simultaneously. We develop rescheduling algorithms to finally accomplish the twofold objective of establishing a standard framework on the one hand; and proposing rescheduling methods that seek a good trade-off between schedule quality and stability on the other.Keywords: flow shop scheduling, uncertainty, rescheduling, stability
Procedia PDF Downloads 4401441 Simulink Library for Reference Current Generation in Active DC Traction Substations
Authors: Mihaela Popescu, Alexandru Bitoleanu
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This paper is focused on the reference current calculation in the compensation mode of the active DC traction substations. The so-called p-q theory of the instantaneous reactive power is used as theoretical foundation. The compensation goal of total compensation is taken into consideration for the operation under both sinusoidal and nonsinusoidal voltage conditions, through the two objectives of unity power factor and perfect harmonic cancelation. Four blocks of reference current generation implement the conceived algorithms and they are included in a specific Simulink library, which is useful in a DSP dSPACE-based platform working under Matlab/Simulink. The simulation results validate the correctness of the implementation and fulfillment of the compensation tasks.Keywords: active power filter, DC traction, p-q theory, Simulink library
Procedia PDF Downloads 6741440 FengShui Paradigm as Philosophy of Sustainable Design
Authors: E. Erdogan, H. A. Erdogan
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FengShui, an old Chinese discipline, dates back to more than 5000 years, is one of the design principles that aim at creating habitable and sustainable spaces in harmony with nature by systematizing data within its own structure. Having emerged from Chinese mysticism and embodying elements of faith in its principles, FengShui argues that the positive energy in the environment channels human behavior and psychology. This argument is supported with the thesis of quantum physics that ‘everything is made up of energy’ and gains an important place. In spaces where living and working take place with several principles and systematized rules, FengShui promises a happier, more peaceful and comfortable life by influencing human psychology, acts, and soul as well as the professional and social life of the individual. Observing these design properties in houses, workplaces, offices, the environment, and daily life as a design paradigm is significant. In this study, how FengShui, a Central Asian culture emanated from Chinese mysticism, shapes design and how it is used as an element of sustainable design will be explained.Keywords: Feng Shui, design principle, sustainability, philosophy
Procedia PDF Downloads 5421439 Drug Delivery of Cyclophosphamide Functionalized Zigzag (8,0) CNT, Armchair (4,4) CNT, and Nanocone Complexes in Water
Authors: Morteza Keshavarz
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In this work, using density functional theory (DFT) thermodynamic stability and quantum molecular descriptors of cyclophoshphamide (an anticancer drug)-functionalized zigzag (8,0) CNT, armchair (4,4) CNT and nanocone complexes in water, for two attachment namely the sidewall and tip, is considered. Calculation of the total electronic energy (Et) and binding energy (Eb) of all complexes indicates that the most thermodynamic stability belongs to the sidewall-attachment of cyclophosphamide into functional nanocone. On the other hand, results from chemical hardness show that drug-functionalized zigzag (8,0) and armchair (4,4) complexes in the tip-attachment configuration possess the smallest and greatest chemical hardness, respectively. By computing the solvation energy, it is found that the solution of the drug and all complexes are spontaneous in water. Furthermore, chirality, type of nanovector (nanotube or nanocone), or attachment configuration have no effects on solvation energy of complexes.Keywords: carbon nanotube, drug delivery, cyclophosphamide drug, density functional theory (DFT)
Procedia PDF Downloads 3701438 A Comparative Analysis of a Custom Optimization Experiment with Confidence Intervals in Anylogic and Optquest
Authors: Felipe Haro, Soheila Antar
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This paper introduces a custom optimization experiment developed in AnyLogic, based on genetic algorithms, designed to ensure reliable optimization results by incorporating Montecarlo simulations and achieving a specified confidence level. To validate the custom experiment, we compared its performance with AnyLogic's built-in OptQuest optimization method across three distinct problems. Statistical analyses, including Welch's t-test, were conducted to assess the differences in performance. The results demonstrate that while the custom experiment shows advantages in certain scenarios, both methods perform comparably in others, confirming the custom approach as a reliable and effective tool for optimization under uncertainty.Keywords: optimization, confidence intervals, Montecarlo simulation, optQuest, AnyLogic
Procedia PDF Downloads 191437 New Coordinate System for Countries with Big Territories
Authors: Mohammed Sabri Ali Akresh
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The modern technologies and developments in computer and Global Positioning System (GPS) as well as Geographic Information System (GIS) and total station TS. This paper presents a new proposal for coordinates system by a harmonic equations “United projections”, which have five projections (Mercator, Lambert, Russell, Lagrange, and compound of projection) in one zone coordinate system width 14 degrees, also it has one degree for overlap between zones, as well as two standards parallels for zone from 10 S to 45 S. Also this paper presents two cases; first case is to compare distances between a new coordinate system and UTM, second case creating local coordinate system for the city of Sydney to measure the distances directly from rectangular coordinates using projection of Mercator, Lambert and UTM.Keywords: harmonic equations, coordinate system, projections, algorithms, parallels
Procedia PDF Downloads 4731436 Modelling the Choice of Global Systems of Mobile Networks in Nigeria Using the Analytical Hierarchy Process
Authors: Awal Liman Sale
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The world is fast becoming a global village; and a necessary tool for this process is communication, of which telecommunication is a key player. The quantum development is very rapid as one innovation replaces another in a matter of weeks. Interconnected phone calls across the different Nigerian Telecom service providers are mostly difficult to connect and often diverted, incurring unnecessary charges on the customers. This compels the consumers to register and use multiple subscriber information modules (SIM) so that they can switch to another if one fails. This study aims to identify and prioritize the key factors in selecting telecom service providers by subscribers in Nigeria using the Analytical Hierarchy Process (AHP) in order to match the factors with the GSM network providers and create a hierarchical structure. Opinions of 400 random subscribers of different service providers will be sought using the questionnaire. In general, four components and ten sub-components will be examined in this study. After determining the weight of these components, the importance of each in choosing the service will be prioritized in Nigeria.Keywords: analytical hierarchy process, global village, Nigerian telecommunication, subscriber information modules
Procedia PDF Downloads 2451435 Cognitive SATP for Airborne Radar Based on Slow-Time Coding
Authors: Fanqiang Kong, Jindong Zhang, Daiyin Zhu
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Space-time adaptive processing (STAP) techniques have been motivated as a key enabling technology for advanced airborne radar applications. In this paper, the notion of cognitive radar is extended to STAP technique, and cognitive STAP is discussed. The principle for improving signal-to-clutter ratio (SCNR) based on slow-time coding is given, and the corresponding optimization algorithm based on cyclic and power-like algorithms is presented. Numerical examples show the effectiveness of the proposed method.Keywords: space-time adaptive processing (STAP), airborne radar, signal-to-clutter ratio, slow-time coding
Procedia PDF Downloads 2731434 Maximizing the Output of Solar Photovoltaic System
Authors: Vipresh Mehta , Aman Abhishek, Jatin Batra, Gautam Iyer
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Huge amount of solar radiation reaching the earth can be harnessed to provide electricity through Photo voltaic (PV) panels. The solar PV is an exciting technology but suffers from low efficiency. A study on low efficiency in multi MW solar power plants reveals that the electric yield of the PV modules is reduced due to reflection of the irradiation from the sun and when a module’s temperature is elevated, as there is decrease in the voltage and efficiency. We intend to alter the structure of the PV system, We also intend to improve the efficiency of the Solar Photo Voltaic Panels by active cooling to reduce the temperature losses considerably and decrease reflection losses to some extent. Reflectors/concentrators and anti-reflecting coatings are also used to intensify the amount of output produced from the system. Apart from this, transformer-less Grid-tied Inverter. And also, a T-LCL immitance circuit is used to reduce the harmonics and produce a constant output from the entire system.Keywords: PV panels, efficiency improvement, active cooling, quantum dots, organic-inorganic hybrid 3D panel, ground water tunneling
Procedia PDF Downloads 7721433 MP-SMC-I Method for Slip Suppression of Electric Vehicles under Braking
Authors: Tohru Kawabe
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In this paper, a new SMC (Sliding Mode Control) method with MP (Model Predictive Control) integral action for the slip suppression of EV (Electric Vehicle) under braking is proposed. The proposed method introduce the integral term with standard SMC gain , where the integral gain is optimized for each control period by the MPC algorithms. The aim of this method is to improve the safety and the stability of EVs under braking by controlling the wheel slip ratio. There also include numerical simulation results to demonstrate the effectiveness of the method.Keywords: sliding mode control, model predictive control, integral action, electric vehicle, slip suppression
Procedia PDF Downloads 5611432 Optimized Algorithm for Particle Swarm Optimization
Authors: Fuzhang Zhao
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Particle swarm optimization (PSO) is becoming one of the most important swarm intelligent paradigms for solving global optimization problems. Although some progress has been made to improve PSO algorithms over the last two decades, additional work is still needed to balance parameters to achieve better numerical properties of accuracy, efficiency, and stability. In the optimal PSO algorithm, the optimal weightings of (√ 5 − 1)/2 and (3 − √5)/2 are used for the cognitive factor and the social factor, respectively. By the same token, the same optimal weightings have been applied for intensification searches and diversification searches, respectively. Perturbation and constriction effects are optimally balanced. Simulations of the de Jong, the Rosenbrock, and the Griewank functions show that the optimal PSO algorithm indeed achieves better numerical properties and outperforms the canonical PSO algorithm.Keywords: diversification search, intensification search, optimal weighting, particle swarm optimization
Procedia PDF Downloads 5821431 Emotion Detection in a General Human-Robot Interaction System Optimized for Embedded Platforms
Authors: Julio Vega
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Expression recognition is a field of Artificial Intelligence whose main objectives are to recognize basic forms of affective expression that appear on people’s faces and contributing to behavioral studies. In this work, a ROS node has been developed that, based on Deep Learning techniques, is capable of detecting the facial expressions of the people that appear in the image. These algorithms were optimized so that they can be executed in real time on an embedded platform. The experiments were carried out in a PC with a USB camera and in a Raspberry Pi 4 with a PiCamera. The final results shows a plausible system, which is capable to work in real time even in an embedded platform.Keywords: python, low-cost, raspberry pi, emotion detection, human-robot interaction, ROS node
Procedia PDF Downloads 1291430 Investigation of the Effects of Sampling Frequency on the THD of 3-Phase Inverters Using Space Vector Modulation
Authors: Khattab Al Qaisi, Nicholas Bowring
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This paper presents the simulation results of the effects of sampling frequency on the total harmonic distortion (THD) of three-phase inverters using the space vector pulse width modulation (SVPWM) and space vector control (SVC) algorithms. The relationship between the variables was studied using curve fitting techniques, and it has been shown that, for 50 Hz inverters, there is an exponential relation between the sampling frequency and THD up to around 8500 Hz, beyond which the performance of the model becomes irregular, and there is an negative exponential relation between the sampling frequency and the marginal improvement to the THD. It has also been found that the performance of SVPWM is better than that of SVC with the same sampling frequency in most frequency range, including the range where the performance of the former is irregular.Keywords: DSI, SVPWM, THD, DC-AC converter, sampling frequency, performance
Procedia PDF Downloads 4851429 Exploring the Intersection of Categorification and Computation in Algebraic Combinatorial Structures
Authors: Gebreegziabher Hailu Gebrecherkos
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This study explores the intersection of categorification and computation within algebraic combinatorial structures, aiming to deepen the understanding of how categorical frameworks can enhance computational methods. We investigate the role of higher-dimensional categories in organizing and analyzing combinatorial data, revealing how these structures can lead to new computational techniques for solving complex problems in algebraic combinatory. By examining examples such as species, posets, and operads, we illustrate the transformative potential of categorification in generating new algorithms and optimizing existing ones. Our findings suggest that integrating categorical insights with computational approaches not only enriches the theoretical landscape but also provides practical tools for tackling intricate combinatorial challenges, ultimately paving the way for future research in both fields.Keywords: categorification, computation, algebraic structures, combinatorics
Procedia PDF Downloads 141428 Obstacle Detection and Path Tracking Application for Disables
Authors: Aliya Ashraf, Mehreen Sirshar, Fatima Akhtar, Farwa Kazmi, Jawaria Wazir
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Vision, the basis for performing navigational tasks, is absent or greatly reduced in visually impaired people due to which they face many hurdles. For increasing the navigational capabilities of visually impaired people a desktop application ODAPTA is presented in this paper. The application uses camera to capture video from surroundings, apply various image processing algorithms to get information about path and obstacles, tracks them and delivers that information to user through voice commands. Experimental results show that the application works effectively for straight paths in daylight.Keywords: visually impaired, ODAPTA, Region of Interest (ROI), driver fatigue, face detection, expression recognition, CCD camera, artificial intelligence
Procedia PDF Downloads 5491427 Secure Transfer of Medical Images Using Hybrid Encryption
Authors: Boukhatem Mohamed Belkaid, Lahdi Mourad
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In this paper, we propose a new encryption system for security issues medical images. The hybrid encryption scheme is based on AES and RSA algorithms to validate the three security services are authentication, integrity, and confidentiality. Privacy is ensured by AES, authenticity is ensured by the RSA algorithm. Integrity is assured by the basic function of the correlation between adjacent pixels. Our system generates a unique password every new session of encryption, that will be used to encrypt each frame of the medical image basis to strengthen and ensure his safety. Several metrics have been used for various tests of our analysis. For the integrity test, we noticed the efficiencies of our system and how the imprint cryptographic changes at reception if a change affects the image in the transmission channel.Keywords: AES, RSA, integrity, confidentiality, authentication, medical images, encryption, decryption, key, correlation
Procedia PDF Downloads 4431426 An Optimization Algorithm Based on Dynamic Schema with Dissimilarities and Similarities of Chromosomes
Authors: Radhwan Yousif Sedik Al-Jawadi
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Optimization is necessary for finding appropriate solutions to a range of real-life problems. In particular, genetic (or more generally, evolutionary) algorithms have proved very useful in solving many problems for which analytical solutions are not available. In this paper, we present an optimization algorithm called Dynamic Schema with Dissimilarity and Similarity of Chromosomes (DSDSC) which is a variant of the classical genetic algorithm. This approach constructs new chromosomes from a schema and pairs of existing ones by exploring their dissimilarities and similarities. To show the effectiveness of the algorithm, it is tested and compared with the classical GA, on 15 two-dimensional optimization problems taken from literature. We have found that, in most cases, our method is better than the classical genetic algorithm.Keywords: chromosome injection, dynamic schema, genetic algorithm, similarity and dissimilarity
Procedia PDF Downloads 3481425 Conception of a Reliable Low Cost, Autonomous Explorative Hovercraft 1
Authors: A. Brand, S. Burgalat, E. Chastel, M. Jumeline, L. Teilhac
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The paper presents actual benefits and drawbacks of a multidirectional Hovercraft conceived with limited resources and designed for indoor exploration. Recent developments in the field have led to apparition of very powerful automotive systems capable of very high calculation and exploration in complex unknown environments. They usually propose very complex algorithms, high precision/cost sensors and sometimes have heavy calculation consumption with complex data fusion. Those systems are usually powerful but have a certain price and the benefits may not be worth the cost, especially considering their hardware limitations and their power consumption. Present approach is to build a compromise between cost, power consumption and results preciseness.Keywords: Hovercraft, indoor exploration, autonomous, multidirectional, wireless control
Procedia PDF Downloads 4171424 Review on Green Synthesis of Gold Nanoparticles
Authors: Shabnam, Jagdeep Kumar
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Because of the impact of their greater surface area and smaller quantum sizes in comparison with other metal atoms or bulk metals, metal nanoparticles, such as those formed of gold, exhibit a variety of unusual chemical and physical properties. The size- and shape-dependent properties of gold nanoparticles (GNPs) are particularly notable. Metal nanoparticles have received a lot of attention due to their unique properties and exciting prospective uses in photonics, electronics, biological sensing, and imaging. The latest developments in GNP synthesis are discussed in this review. Green chemistry measures were used to assess the production of gold nanoparticles, with a focus on Process Mass Intensity (PMI). Based on these measurements, opportunities for improving synthetic approaches were found. With PMIs that were often in the thousands, solvent usage was found to be the main obstacle for nanoparticle synthesis, even ones that were otherwise considered to be environmentally friendly. Since ligated metal nanoparticles are the most industrially relevant but least environmentally friendly, their synthesis by arrested precipitation was chosen as the best chance for significant advances. Gold nanoparticles of small sizes and bio-stability are produced biochemically, and they are used in many biological applications.Keywords: gold, nanoparticles, green synthesis, AuNP
Procedia PDF Downloads 831423 Similarity of the Disposition of the Electrostatic Potential of Tetrazole and Carboxylic Group to Investigate Their Bioisosteric Relationship
Authors: Alya A. Arabi
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Bioisosteres are functional groups that can be interchangeably used without affecting the potency of the drug. Bioisosteres have similar pharmacological properties. Bioisosterism is useful for modifying the physicochemical properties of a drug while obeying the Lipinski’s rules. Bioisosteres are key in optimizing the pharmacokinetic and pharmacodynamics properties of a drug. Tetrazole and carboxylate anions are non-classic bioisosteres. Density functional theory was used to obtain the wavefunction of the molecules and the optimized geometries. The quantum theory of atoms in molecules (QTAIM) was used to uncover the similarity of the average electron density in tetrazole and carboxylate anions. This similarity between the bioisosteres capped by a methyl group was valid despite the fact that the groups have different volumes, charges, energies, or electron populations. The biochemical correspondence of tetrazole and carboxylic acid was also determined to be a result of the similarity of the topography of the electrostatic potential (ESP). The ESP demonstrates the pharmacological and biochemical resemblance for a matching “key-and-lock” interaction.Keywords: bioisosteres, carboxylic acid, density functional theory, electrostatic potential, tetrazole
Procedia PDF Downloads 4351422 Spectroscopic, Molecular Structure and Electrostatic Potential, Polarizability, Hyperpolarizability, and HOMO–LUMO Analysis of Monomeric and Dimeric Structures of N-(2-Methylphenyl)-2-Nitrobenzenesulfonamide
Authors: A. Didaoui, N. Benhalima, M. Elkeurti, A. Chouaih, F. Hamzaoui
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The monomer and dimer structures of the title molecule have been obtained from density functional theory (DFT) B3LYP method with 6-31G (d,p) as basis set calculations. The optimized geometrical parameters obtained by B3LYP/6-31G (d,p) method show good agreement with xperimental X-ray data. The polarizability and first order hyperpolarizabilty of the title molecule were calculated and interpreted. the intermolecular N–H•••O hydrogen bonds are discussed in dimer structure of the molecule. The vibrational wave numbers and their assignments were examined theoretically using the Gaussian 03 set of quantum chemistry codes. The predicted frontier molecular orbital energies at B3LYP/6-31G(d,p) method set show that charge transfer occurs within the molecule. The frontier molecular orbital calculations clearly show the inverse relationship of HOMO–LUMO gap with the total static hyperpolarizability. The results also show that N-(2-Methylphenyl)-2-nitrobenzenesulfonamide molecule may have nonlinear optical (NLO) comportment with non-zero values.Keywords: DFT, Gaussian 03, NLO, N-(2-Methylphenyl)-2-nitrobenzenesulfonamide
Procedia PDF Downloads 549