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Molecular properties with dual basis set methods
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Massively parallel linear-scaling Hartree–Fock exchange and hybrid exchange–correlation functionals with plane wave basis set accuracy
PublikacjaWe extend our linear-scaling approach for the calculation of Hartree–Fock exchange energy using localized in situ optimized orbitals [Dziedzic et al., J. Chem. Phys. 139, 214103 (2013)] to leverage massive parallelism. Our approach has been implemented in the ONETEP (Order-N Electronic Total Energy Package) density functional theory framework, which employs a basis of non-orthogonal generalized Wannier functions (NGWFs) to achieve...
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Trim Optimisation - Theory and Practice
PublikacjaForce Technology has been working intensively with trim optimisation tests for almost last 10 years. Focus has primarily been put on the possible power savings and exhaust gases reduction. This paper describes the trim optimisation process for a large cargo vessel. The physics behind changed propulsive power is described and the analyses in order to elaborate the optimum trimmed conditions are presented. Different methods for prediction...
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Rapid multi-objective design optimisation of compact microwave couplers by means of physics-based surrogates
PublikacjaThe authors introduce a methodology for fast multi-objective design optimisation of miniaturised microwave couplers. The approach exploits the surrogate-based optimisation paradigm with an underlying low-fidelity model constructed from an equivalent circuit of the structure under consideration, corrected through implicit and frequency space mapping. A fast prediction tool obtained this way is subsequently optimised by a multi-objective...
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Two-criteria optimisation problem for ventral hernia repair
PublikacjaTwo-criteria optimisation problem related to laparoscopic ventral hernia repair is formulated in this paper. An optimal implant from a given set and its orientation is sought. The implant is subjected to kinematic extortions due to a patient’s body movement and intra-abdominal pressure. The first criterion of the optimisation problem deals with the reaction force in the implant fastener, while the deflection of the implant constitutes...
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Domain segmentation for low-cost surrogate-assisted multi-objective design optimisation of antennas
PublikacjaAbstract: Information regarding the best possible design trade-offs of an antenna structure can be obtained through multiobjective optimisation (MO). Unfortunately, MO is extremely challenging if full-wave electromagnetic (EM) simulation models are used for performance evaluation. Yet, for the majority of contemporary antennas, EM analysis is the only tool that ensures reliability. This study introduces a procedure for accelerated...
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Reduced-cost electromagnetic-driven optimisation of antenna structures by means of trust-region gradient-search with sparse Jacobian updates
PublikacjaNumerical optimisation plays more and more important role in the antenna design. Because of lack of design-ready theoretical models, electromagnetic (EM)-simulation-driven adjustment of geometry parameters is a necessary step of the design process. At the same time, traditional parameter sweeping cannot handle complex topologies and large number of design variables. On the other hand, high computational cost of the conventional...
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Low-fidelity model considerations for simulation-based optimisation of miniaturised wideband antennas
PublikacjaHere, variable-fidelity electromagnetic (EM)-based design optimisation of miniaturised antennas is discussed. The authors focus on an appropriate selection of discretisation density of the low-fidelity EM model, which results in good performance of the optimisation algorithm in terms of its computational complexity and reliability. Trust-region gradient search with low-fidelity model corrected by means of non-linear frequency scaling...
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Framework of an Evolutionary Multi-Objective Optimisation Method for Planning a Safe Trajectory for a Marine Autonomous Surface Ship
PublikacjaThis paper represents the first stage of research into a multi-objective method of planning safe trajectories for marine autonomous surface ships (MASSs) involved in encounter situations. Our method applies an evolutionary multi-objective optimisation (EMO) approach to pursue three objectives: minimisation of the risk of collision, minimisation of fuel consumption due to collision avoidance manoeuvres, and minimisation of the extra...
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Bandwidth-size design trade-offs for compact spline-parameterised patch couplers by means of electromagnetic-driven multi-objective optimisation
PublikacjaBroad bandwidth and small size are the key performance figures for contemporary microwave couplers. These requirements are conflicting, i.e. improvement of one generally leads to degradation of the other assuming fixed topology of the circuit at hand. From a designer's perspective, the knowledge about available design trade-offs is indispensable as it permits for tailoring the circuit for particular applications as well as comparing...
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The Discrete-Continuous, Global Optimisation of an Axial Flow Blood Pump
PublikacjaThis paper presents the results of the discrete-continuous optimisation of an axial flow blood pump. Differential evolution (DE) is used as a global optimisation method in order to localise the optimal solution in a relatively short time. The whole optimisation process is fully automated. This also applies to geometry modelling. Numerical simulations of the flow inside the pump are performed by means of the Reynolds-Average Navier-Stokes...
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OPTIMISING RIG DESIGN FOR SAILING YACHTS WITH EVOLUTIONARY MULTIOBJECTIVE ALGORITHM
PublikacjaThe paper presents a framework for optimising a sailing yacht rig using Multi-objective Evolutionary Algorithms and for filtering obtained solutions by means of a Multi-criteria Decision Making method. A Bermuda sloop with discontinuous rig is taken under consideration as a model rig configuration. It has been decomposed into its elements and described by a set of control parameters to form a responsive model which can be used...
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Shape Optimisation of Kaplan Turbine Blades Using Genetic Algorithms
PublikacjaThis monograph is a comprehensive guide to a method of blade profile optimisation for Kaplan-type turbines. This method is based on modelling the interaction between rotor and stator blades. Additionally, the shape of the draft tube is investigated. The influence of the periodic boundary condition vs. full geometry is also discussed. Evolutionary algorithms (EA) are used as an optimisation method together with artificial neural...
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Rotor Blade Geometry Optimisation in Kaplan Turbine
PublikacjaThe paper presents the description of method and results of rotor blade shape optimisation. The rotor blading constitutes a part ofturbine flow path. Optimisation consists in selection of the shape that minimises ratio of polytrophic loss. Shape of the blade isdefined by the mean camber line and thickness of the airfoil. Thickness is distributed around the camber line based on the ratio ofdistribution. Global optimisation was done...
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Discrete-continuous optimisation of an axial flow blood pump
PublikacjaThis paper presents results of discrete-continuous optimisation of an axial flow blood pump. Evolution Strategies (ES) are used as a global optimisation method in order to localise the optimal solution in relatively short time. The whole optimisation process is fully automated. This also applies to geometry modelling. Numerical simulations of the flow inside the pump is performed by means of the Reynolds-Average Navier-Stokes...
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Computationally-efficient design optimisation of antennas by accelerated gradient search with sensitivity and design change monitoring
PublikacjaElectromagnetic (EM) simulation tools are of primary importance in the design of contemporary antennas. The necessity of accurate performance evaluation of complex structures is a reason why the final tuning of antenna dimensions, aimed at improvement of electrical and field characteristics, needs to be based on EM analysis. Design automation is highly desirable and can be achieved by coupling EM solvers with numerical optimisation...
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Multi-fidelity EM simulations and constrained surrogate modelling for low-cost multi-objective design optimisation of antennas
PublikacjaIn this study, a technique for low-cost multi-objective design optimisation of antenna structures has been proposed. The proposed approach is an enhancement of a recently reported surrogate-assisted technique exploiting variable-fidelity electromagnetic (EM) simulations and auxiliary kriging interpolation surrogate, the latter utilised to produce the initial approximation of the Pareto set. A bottleneck of the procedure for higher-dimensional...
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Local response surface approximations and variable-fidelity electromagnetic simulations for computationally efficient microwave design optimisation
PublikacjaIn this study, the authors propose a robust and computationally efficient algorithm for simulation-driven design optimisation of microwave structures. Our technique exploits variable-fidelity electromagnetic models of the structure under consideration. The low-fidelity model is optimised using its local response surface approximation surrogates. The high-fidelity model is refined by space mapping with polynomial interpolation of...
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A stochastic approach for the solution of single and multi – objective optimisation problems of biological processes in sequencing batch reactor
PublikacjaThis paper investigates the impact of implementing single and multi-optimisation solutions on the biological treatment process in a sequencing batch reactor (SBR). The research is based on a case study of the water resource recovery facility (WRRF) in Swarzewo, Northern Poland. The paper introduces the adaptive extremum seeking control (ESC) method for dissolved oxygen (DO) concentration control and places it in a layered control structure....
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Reliable low-cost surrogate modeling and design optimisation of antennas using implicit space mapping with substrate segmentation
PublikacjaAbstract: In this work, a reliable methodology for fast simulation-driven design optimisation of antenna structures is proposed. The authors’ approach exploits implicit space mapping (ISM) technology. To adopt it for handling antenna structures, they introduce substrate segmentation with separate dielectric permittivity value assigned for each segment as ISM preassigned parameters. At the same time, the coarse model for space mapping...
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Optimisation of the Energy Consumption of a Small Passenger Ferry with Hybrid Propulsion
PublikacjaThe main goal in the design phase is to create a safe ship with a very efficient (and preferably zero-emission) propulsion system. To obtain such ships, new concepts are being developed for both propulsion systems and individual components. The choice of a propulsion system is not straightforward. To optimise the selection of the propulsion system, it is valuable to optimise the energy demand of this unit, which can be done by...
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EVOLUTIONARY MULTI–OBJECTIVE WEATHER ROUTING OF SAILBOATS
PublikacjaThe paper presents a multi-objective method, which optimises the route of a sailboat. The presented method makes use of an evolutionary multi-objective (EMO) algorithm, which performs the optimisation according to three objective functions: total passage time, a sum of all course alterations made during the voyage and the average angle of heel. The last two of the objective functions reflect the navigator’s and passenger’s comfort,...
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Accelerated simulation-driven design optimisation of compact couplers by means of two-level space mapping
PublikacjaIn this study, the authors discuss a robust and efficient technique for rapid design of compact couplers. The approach exploits two-level space mapping (SM) correction of an equivalent circuit model of the coupler structure under design. The first SM layer (local correction) is utilised to ensure good matching between the equivalent circuit and the electromagnetic model at the component level. Subsequent global correction allows...
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Optimisation of turbine shaft heating process under steam turbine run-up conditions
PublikacjaAn important operational task for thermal turbines during run-up and run-down is to keep the stresses in the structural elements at a right level. This applies not only to their instantaneous values, but also to the impact of them on the engine lifetime. The turbine shaft is a particularly important element. The distribution of stresses depends on geometric characteristics of the shaft and its specific locations. This means a groove manufactured...
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Rapid design of miniaturised branch-line couplers through concurrent cell optimisation and surrogate-assisted fine-tuning
PublikacjaIn this study, the authors introduce a methodology for low-cost simulation-driven design optimisation of highly miniaturised branch-line couplers (BLCs). The first stage of their design approach exploits fast concurrent optimisation of geometrically dependent, but electromagnetically isolated cells that constitute a BLC. The cross-coupling effects between the cells are taken into account in the second stage, where a surrogate-assisted...
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Constrained optimization for generating gain-bandwidth design trade-offs of wideband unidirectional antennas
PublikacjaBroadband unidirectional antennas realised in microstrip technology find applications in many wireless communication systems. One of their design challenges is the necessity of handling multiple performance figures which is difficult when using traditional design methods, largely based on parameter sweeping. This work presents a simple optimisation-based framework that permits generation of gain-bandwidth trade-off designs for...
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Customized crossover in evolutionary sets of safe ship trajectories
PublikacjaThe paper presents selected aspects of evolutionary sets of safe ship trajectories-a method which applies evolutionary algorithms and some of the assumptions of game theory to solving ship encounter situations. For given positions and motion parameters of the ships, the method finds a near optimal set of safe trajectories of all ships involved in an encounter. The method works in real time and the solutions must be returned within...
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Hybrid use of the building as a method supporting epidemic safety
PublikacjaThe COVID-19 pandemic has resulted in changing organisational and technical requirements in the operation of treatment facilities. This paper summarises the available knowledge on the principles of hybrid design of the architecture of treatment units to ensure that different levels of sanitary and hygienic safeguards can be implemented. The basis of this narrative overview is an analysis of the existing Polish legislation on required...
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Multi-objective Weather Routing with Customised Criteria and Constraints
PublikacjaThe paper presents a weather routing algorithm utilising a multi-objective optimisation with constraints, namely the Multi-objective Evolutionary Weather Routing Algorithm (MEWRA). In the proposed approach weather route recommendations can be made simultaneously e.g. for passage time, fuel consumption and safety of passage by means of Pareto optimisation. The sets of criteria and constraints in the optimisation process are fully...
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On a Method of Efficiency Increasing in Kaplan Turbine
PublikacjaThis paper presents a method of increasing efficiency in Kaplan-type turbine. The method is based on blade profile optimisation together with modelling the interaction between rotor and stator blades. Loss coefficient was chosen as the optimisation criterion, which is related directly to efficiency. Global optimum was found by means of Genetic Algorithms, and Artificial Neural Networks were utilised for approximations to reduce...
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Projekt systemu sterowania dwukołowym robotem balansującym
PublikacjaW niniejszym artykule rozważony został problem sterowania dwukołowym robotem balansującym. Celem zaprezentowanych prac było zaprojektowanie systemu sterowania tego typu obiektem z wykorzystaniem metod nowoczesnej teorii sterowania. W ramach syntezy, bazując na wyprowadzonym w oparciu o zasady dynamiki Newtona modelu, dobrana została struktura systemu sterowania w postaci regulatora wykorzystującego sprzężenie zwrotne od stanu oraz...
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Simulation-driven size-reduction-oriented design of multi-band antennas by means of response features
PublikacjaThis study addresses the problem of explicit size reduction of multi-band antennas by means of simulation-driven optimisation. The principal difficulty of electromagnetic (EM)-based miniaturisation of multi-band antennas is that several resonances have to be controlled independently (both in terms of their frequency allocation and depth) while attempting to reduce physical dimensions of the structure at hand. The design method...
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A nine-input 1.25 mW, 34 ns CMOS analog median filter for image processing in real time
PublikacjaIn this paper an analog voltage-mode median filter, which operates on a 3 × 3 kernel is presented. The filter is implemented in a 0.35 μm CMOS technology. The proposed solution is based on voltage comparators and a bubble sort configuration. As a result, a fast (34 ns) time response with low power consumption (1.25 mW for 3.3 V) is achieved. The key advantage of the configuration is relatively high accuracy of signal processing,...
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Revealing dynamic changes of the volatile profile of food samples using PTR–MS
PublikacjaVolatile compounds carry valuable information regarding the properties of foodstuffs. Volatiles emitted from food can be used as, for example, indicators of quality, shelf-life, or authenticity. A better understanding of the multitude of transformations which occur during food processing could facilitate the optimisation of production, increase the desirability of food products, and also their wholesomeness. However, as some of...
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Ring thruster - a preliminary optimisation study
PublikacjaThe ring thruster is a new type of propeller, for which there is no experimental data to verify analytical design calculations. A significant feature of the ring thruster is the absence of a shaft. Propeller blades are mounted to the ring rotating inside the housing, which has the shape of a nozzle. For this reason the ring thruster is closest, with respect to both the construction and principle of operation, to the Kort nozzle...
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A new approach to a fast and accurate design of microwave circuits with complex topologies
PublikacjaA robust simulation-driven design methodology of microwave circuits with complex topologies has been presented. The general method elaborated is suitable for a wide class of N-port unconventional microwave circuits constructed as a deviation from classic design solutions. The key idea of the approach proposed lies in an iterative redesign of a conventional circuit by a sequential modification and optimisation of its atomic building...
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A Generative Approach to Hull Design for a Small Watercraft
PublikacjaIn the field of ocean engineering, the task of spatial hull modelling is one of the most complicated problems in ship design. This study presents a procedure applied as a generative approach to the design problems for the hull geometry of small vessels using elements of concurrent design with multi-criteria optimisation processes. Based upon widely available commercial software, an algorithm for the mathematical formulation of...
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Validation of atmospheric aerosols sampling in equivalent fractions
PublikacjaPhysical properties and chemical composition of atmospheric aerosols are of extreme importance, in many fields of interest, namely the Environment even with legal implications. Atmospheric sampling poses inherent problems with consequent demands on sampling optimisation, with sampling strategies requiring validation. In this work a study was conducted aiming at validating the collection of atmospheric aerosols in equivalent fractions....
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Minimum drag shape bodies moving in inviscid fluid - revisited
PublikacjaThis paper presents the classic approach to minimum drag shape body problem, moving at hypersonic speeds, leading to famous power law shapes with value of the exponent of 3/4. Two- and three-dimensional cases are considered. Furthermore, an exact pseudo solution is given and its uselessness is discussed. Two new solutions are introduced, namely an approximate solution due to form of the functional and solution by means of optimisation...
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Optimisation of cooperation of hybrid renewable energy sources with hydrogen energy storage toward the lowest net present cost
PublikacjaThe paper presents the results of a technical and economic analysis of the power supply for a model industrial facility based on intermittent renewable energy sources in the form of wind turbines and photovoltaic modules, supplemented with hydrogen energy storage. The adopted power supply strategy assumed the maximisation of self-consumption of self-produced electricity. Six variants were considered, including two with an energy...
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An adaptive approach to non-destructive evaluation (NDE) of cast irons containing precipitated graphite particles with the help of magnetoacoustic emission
PublikacjaPhysical properties of cast irons strongly depend on both their microstructure and the presence of casting defects. The paper analyses the possibility of application of magnetoacoustic emission (MAE) for nondestructive detection of flawed cast iron components. The investigated samples containing dross, chunky graphite and lamellar graphite were compared with the reference, flawless, spheroidal cast iron sample. The optimisation...
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A three-dimensional periodic beam for vibroacoustic isolation purposes
PublikacjaThis paper presents results of investigations on a three-dimensional (3-D) isotropic periodic beam. The beam can represent a vibroacoustic isolator of optimised dynamic characteristics in the case of its longitudinal, flexural and torsional behaviour. The optimisation process concerned both the widths as well as the positions of particular frequency band gaps that are present in the frequency spectrum of the beam. Since the dynamic...
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Multiprocessor Implementation of Parallel Multiobjective Genetic Algorithm for Optimized Allocation of Chlorination Stations in Drinking Water Distribution System a New Water Quality Model Approach
PublikacjaThe Critical Infrastructure Systems (CISs) have received in recent years a considerable attention due to their heavy impact on sustainable development of modern societies. Most CISs may be classied as large scale complex systems of network structure, in uenced by strong interactions form the surrounding environment, internal and external interconnections. The later is a result of inter-CIS dependencies. The control, monitoring...
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Zastosowanie algorytmu MSA (Multiple Similar Areas) do wyznaczania map głębi w wielowidokowych systemach widzenia komputerowego
PublikacjaArtykuł podejmuje temat pozyskiwania map głębi (ang. depth map) na podstawie zdjęć z wielu kamer w wyniku widzenia stereoskopowego. Mapa głębi zawierająca odległości od obiektów będących w zasięgu widzenia kamer pozyskana może zostać na podstawie zdjęć z co najmniej dwóch kamer pełniących funkcję kamery stereoskopowej. W mapach głębi pozyskanych w ten sposób występują jednak błędy. Artykuł dotyczy metod redukcji błędów dzięki zwiększeniu...
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BeesyBees: A mobile agent-based middleware for a reliable and secure execution of service-based workflow applications in BeesyCluster
PublikacjaIntegrating distributed services into workflows comes with its own set of challenges, including security, coordination, fault tolerance and optimisation of execution time. This paper presents an architecture and implementation - nicknamed BeesyBees - that allows distributed execution of workflow applications in BeesyCluster using agents. BeesyCluster is a middleware that allows users to access distributed resources as well as publish...
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An automatic selection of optimal recurrent neural network architecture for processes dynamics modelling purposes
PublikacjaA problem related to the development of algorithms designed to find the structure of artificial neural network used for behavioural (black-box) modelling of selected dynamic processes has been addressed in this paper. The research has included four original proposals of algorithms dedicated to neural network architecture search. Algorithms have been based on well-known optimisation techniques such as evolutionary algorithms and...
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Energy Efficiency Analysis of Railway Turnout Heating With a Simplified Snow Model Using Classical and Contactless Heating Method
PublikacjaElectrical heating of railway turnouts is a considerable technical and economic challenge, hence the need to conduct research for optimisation of a railway turnouts heating system. This paper presents results of a numerical analysis and experimental research on heating systems mounted on rail turnouts in line with the classical method and including a heater thermally insulated from the base of a rail. The numerical calculations...
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Open-Set Speaker Identification Using Closed-Set Pretrained Embeddings
PublikacjaThe paper proposes an approach for extending deep neural networks-based solutions to closed-set speaker identification toward the open-set problem. The idea is built on the characteristics of deep neural networks trained for the classification tasks, where there is a layer consisting of a set of deep features extracted from the analyzed inputs. By extracting this vector and performing anomaly detection against the set of known...
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Born–Oppenheimer potential energy curves of NaK from the optimised atomic basis sets
PublikacjaThe article presents adiabatic potential energy curves of the ground and excited electronic states for the diatomic NaK molecule. The calculations were made using the ab initio computational methods to include electron correlation. The studied molecule was calculated as the effective two-electron problem, in which only the valence electrons of the molecule are explicitly taken into account. The remaining electrons with atomic nuclei...
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Basic Hand Gestures Classification Based on Surface Electromyography
PublikacjaThis paper presents an innovative classification system for hand gestures using 2-channel surface electromyography analysis. The system developed uses the Support Vector Machine classifier, for which the kernel function and parameter optimisation are conducted additionally by the Cuckoo Search swarm algorithm. The system developed is compared with standard Support Vector Machine classifiers with various kernel functions. The average...