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Search results for: covid-19 molecular docking multi-epitopes vaccinesmm-pbsa/mm-gbsa analysis sars-cov-2 variants
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Bandwidth-size design trade-offs for compact spline-parameterised patch couplers by means of electromagnetic-driven multi-objective optimisation
PublicationBroad 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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Synthesis and hydrogen evolving catalysis of a panchromatic photochemical molecular device
PublicationA dinuclear hydrogen evolution photocatalyst [(tbbpy)2Os(tpphz)PtI2](PF6)2 (tbbpy = 4,4′-tert-butyl-2,2′-bipyridine; tpphz = tetrapyrido[3,2-a:2′,3′-c:2′′,3′′-h:2′′′,3′′′-j]phenazine) is synthesized in order to make use of the broader range of visible light absorption mitigated by the osmium center. In a first step, the activity of the complex for hydrogen evolution is investigated by evaluating the role of different electron donors...
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Molecular dynamics and verisimilitude - to what extent can one trust a computational simulation?
PublicationFor the last several tens of years, computer simulations have become of undeniable importance. Molecular Dynamics (MD) simulation techniques are used to examine the phenomena which occur at the level that cannot be observed directly. Thus, they can be successfully exploited in many different scientific fields such as: materials science, applied mathematics and theoretical physics, biochemistry, biophysics or drug design. Despite...
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Chitosan-Based Membranes as Gentamicin Carriers for Biomedical Applications — Influence of Chitosan Molecular Weight
PublicationOver the past decade, much attention has been paid to chitosan as a potential drug carrier because of its non-toxicity, biocompatibility, biodegradability and antibacterial properties. The effect of various chitosan characteristics on its ability to carry different antibiotics is discussed in the literature. In this work, we evaluated the influence of the different molecular weights of this polymer on its potential as an antibacterial...
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Expedited Simulation-Driven Multi-Objective Design Optimization of Quasi-Isotropic Dielectric Resonator Antenna
PublicationMajority of practical engineering design problems require simultaneous handling of several criteria. Although many of design tasks can be turned into single-objective problems using sufficient formulations, in some situations, acquiring comprehensive knowledge about possible trade-offs between conflicting objectives may be necessary. This calls for multi-objective optimization that aims at identifying a set of alternative, Pareto-optimal...
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Multi-Beam Antenna for Ka-Band CubeSat Connectivity Using 3-D Printed Lens and Antenna Array
PublicationIn this paper, the design of a passive multi-beam lens antenna is proposed for the CubeSat space communication system as an alternative application of a 2-D microstrip antenna array that has originally been designed for a 39 GHz 5 G MU-MIMO system. The half-ellipsoid lens is 3-D printed using stereolithography (SLA) technology. The antenna prototype is capable of selecting the main beam between 16 different directions with a gain...
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Solving highly-dimensional multi-objective optimization problems by means of genetic gender
PublicationPaper presents a computational optimization study using a genetic gender approach for solving multi-objective optimization problems of detection observers. In this methodology the information about an individual gender of all the considered solutions is applied for the purpose of making distinction between different groups of objectives. This information is drawn out of the fitness of individuals and applied during a current parental...
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Solving highly-dimensional multi-objective optimization problems by means of genetic gender
PublicationPaper presents a computational optimization study using a genetic gender approach for solving multi-objective optimization problems of detection observers. In this methodology the information about an individual gender of all the considered solutions is applied for the purpose of making distinction between different groups of objectives. This information is drawn out of the fitness of individuals and applied during a current parental...
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Positron collisions with molecular hydrogen: cross sections and annihilation parameters calculated using theR-matrix with pseudo-states method
PublicationThe molecular R-matrix with pseudo-states (MRMPS) method is employed to study positron collisions with H2. The calculations employ pseudo-continuum orbital sets containing up to h (l = 5) functions. Use of these high l functions is found to give converged eigenphase sums. Below the positronium formation threshold, the calculated cross sections agree with other high-accuracy theories and generally with the measurements. Calculation...
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Selective Harmonic Elimination PWM For a Cascaded Multi-level Inverter
PublicationThis paper deals with the selective harmonic elimination pulse width modulation (SHE-PWM) technique. This technique is used for the elimination of selected dominant low order harmonics in the multi-level inverter output voltage. The presence of these harmonics is the essential drawback of such kind of inverters; especially when it is used for the control of different AC drivers. The SHE-PWM is based...
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Implementation of multi-operand addition in FPGA using high-level synthesis
PublicationThe paper presents the results of high-level synthesis (HLS) of multi-operand adders in FPGA using the Vivado Xilinx environment. The aim was to estimate the hardware amount and latency of adders described in C-code. The main task of the presented experiments was to compare the implementations of the carry-save adder (CSA) type multi-operand adders obtained as the effect of the HLS synthesis and those based on the basic component...
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Crystal Growth, Structure, and Magnetism of the 2D Spin 1/2 Triangular Lattice Material Rb3Yb(PO4)2
PublicationThe single-crystal growth, crystal structure, heat capacity, and anisotropic magnetization characterization of Rb3Yb- (PO4)2, a Yb-based triangular lattice material, are presented. Single-crystal X-ray diffraction shows that Rb3Yb(PO4)2 exhibits [Yb(PO4)]∞ layers, with the Yb in an ordered plane of equilateral triangles. One phosphate group oxygen that is not a near neighbor of the magnetic Yb displays positional disorder. The...
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Analysis of Roughness, the Material Removal Rate, and the Acoustic Emission Signal Obtained in Flat Grinding Processes
PublicationIn this work, the analysis of the acoustic emission (AE) signal in grinding processes is addressed. The proposed analysis method decomposes the acoustic signal into three frequency ranges. The total energy of each range is determined, as well as the highest frequency. Different grinding experiments were carried out, according to a full factorial design of experiments (DOE), in which feed speed, depth of cut, and transversal step...
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Density functional theory-based simulations of sum frequency generation spectra involving methyl stretching vibrations: effect of the molecular model on the deduced molecular orientation and comparison with an analytical approach
PublicationThe knowledge of the first hyperpolarizability tensor elements of molecular groups is crucial for a quantitative interpretation of the sum frequency generation (SFG) activity of thin organic films at interfaces. Here, the SFG response of the terminal methyl group of a dodecanethiol (DDT) monolayer has been interpreted on the basis of calculations performed at the density functional theory (DFT) level of approximation. In particular,...
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Surface sliding in human abdominal wall numerical models: Comparison of single-surface and multi-surface composites
PublicationDetermining mechanical properties of abdominal soft tissues requires a coupled experimental-numerical study, but first an appropriate numerical model needs to be built. Precise modeling of human abdominal wall mechanics is difficult because of its complicated multi-layer composition and large variation between specimens. There are several approaches concerning simplification of numerical models, but it is unclear how far one could...
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Head movement compensation algorithm in multi-display communication by gaze
PublicationAn influence of head movements on the gaze estimation accuracy when using a head mounted eye tracking system is discussed in the paper. This issue has been examined for a multi-display environment. It was found that head movement (rotation) to some extent does not influence on the gaze estimation accuracy seriously. Acceptable results were obtained when using eye-tracker to communicate with a computer via in two displays simultaneously.
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Torque Transmitted by Multi-plate Wet Clutches in Relation to Number of Friction Plates and Their Dimensions
PublicationIn the paper results of experimental tests on multi-plate wet clutch torque capacity for various diameters and numbers of friction plates are presented. Construction of an apparatus for laboratory tests of wet clutch engagement, drag torque and maximum torque is shown. Methodology of maximum torque capacity experiment and hydraulic circuit diagram, which supplies a motor and an actuator for the experiment are described. Analytically...
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Hopping or Tunneling? Tailoring the Electron Transport Mechanisms through Hydrogen Bonding Geometry in the Boron-Doped Diamond Molecular Junctions
PublicationMechanisms of charge transport in molecular junctions involving hydrogen bonds are complex and remain mostly unclear. This study is focused on the elucidation of the electron transfer in a molecular device consisting of two boron-doped diamond interfaces bound with an aromatic linker and a hydrogen bonding surrogating molecule. The projected local density of states (PLODS) analysis coupled with transmission spectra and current−voltage...
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Multi-Channel Virtual Instrument for Measuring Temperature—A Case Study
PublicationThe article presents the hardware and software configuration of the developed multi-channel temperature measurement system as well as calibration procedures and measurement results verifying the properties of measurement channels. The system has been developed and dedicated primarily for measuring the temperature distribution in a laboratory model simulating underground power lines. With the adopted configuration of the analog...
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Rapid Surrogate-Aided Multi-Criterial Optimization of Compact Microwave Passives Employing Machine Learning and ANNs
PublicationThis article introduces an innovative method for achieving low-cost and reliable multi-objective optimization (MO) of microwave passive circuits. The technique capitalizes on the attributes of surrogate models, specifically artificial neural networks (ANNs), and multi-resolution electromagnetic (EM) analysis. We integrate the search process into a machine learning (ML) framework, where each iteration produces multiple infill points...
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Geometry optimization of steroid sulfatase inhibitors - the influence on the free binding energy with STS
PublicationIn the paper we review the application of two techniques (molecular mechanics and quantum mechanics) to study the influence of geometry optimization of the steroid sulfatase inhibitors on the values of descriptors coded their chemical structure and their free binding energy with the STS protein. We selected 22 STS-inhibitors and compared their structures optimized with MM+, PM7 and DFT B3LYP/6–31++G* approaches considering separately...
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Experimental investigation of thermal energy storage in shell-and-multi-tube unit with nano-enhanced phase change material
PublicationThis paper deals with thermal energy storage with use of nanoparticle enhanced phase change material in shell-and-multitube unit. The experiments are conducted under atmospheric pressure. Paraffin wax and two different fatty acids are used as base phase change material. Graphite and multi-walled carbon nanotubes serve as nanoparticles. Graphite nanoparticles are tested at the concentrations of 0.1%, 1% and 5% by weight, while multi-walled...
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Molecular Umbrellas Modulate the Selective Toxicity of Polyene Macrolide Antifungals
PublicationAntifungal polyene macrolide antibiotics Amphotericin B (AmB) and Nystatin (NYS) were conjugated through the ω-amino acid linkers with diwalled “molecular umbrellas” composed of spermidine-linked deoxycholic or cholic acids. The presence of “umbrella” substituents modulated biological properties of the antibiotics, especially their selective toxicity. Some of the AmB-umbrella conjugates demonstrated antifungal in vitro activity...
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Preference-based evolutionary multi-objective optimization in ship weather routing
PublicationIn evolutionary multi-objective optimization (EMO) the aim is to find a set of Pareto-optimal solutions. Such approach may be applied to multiple real-life problems, including weather routing (WR) of ships. The route should be optimal in terms of passage time, fuel consumption and safety of crew and cargo while taking into account dynamically changing weather conditions. Additionally it must not violate any navigational constraints...
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Elastic multi-layer resilient IP-over-Flexgrid networking: Detailed cost analysis with bandwidth-variable transponders
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Analysis of multi-class pharmaceuticals in fish tissues by ultra-high-performance liquid chromatography tandem mass spectrometry
PublicationA new sensitive method based on pressurized liquid extraction (PLE) and purification by gel permeation chromatography (GPC) prior to ultra-high-performance liquid chromatography coupled to tandem mass spectrometry (UHPLC–MS/MS) was developed for the determination in fish homogenate, liver and muscle of twenty pharmaceuticals compounds and metabolites from seven commonly used therapeutic families. An extensive matrix effect evaluation...
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Investigations on mixture preparation for two phase adiabatic pressure drop of R134a flowing in 5 mm diameter channel
PublicationThe article presents detailed two-phase adiabatic pressure drops data for refrigerant R134a. Study cases have been set for a mass flux varying from 200 to 400 kg/m2 s, at the saturation temperature of 19.4 ◦C. Obtained experimental data was compared with the available correlations from the literature for the frictional pressure drop during adiabatic flow. Influence of mixture preparation on pressure drop was investigated, for...
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Multi-level governance w procesie ustanowienia Wymiaru Północnego Unii Europejskiej
PublicationArtykuł ukazuje proces podejmowania decyzji w celu ustalenia Wymiaru Północnego w kontekście multi-level governance. Analiza koncentruje się na instytucjonalnych i proceduralnych aspektach wertykalnego przekazania władzy. Jej wyniki wykazały właściwości wielopoziomowego sprawowania rządów w fazie powołania zewnętrznej inicjatywy makroregionalnej Unii Europejskiej. Pozwoliły one także na włączenie się do debaty na temat możliwości...
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Fast Multi-Objective Antenna Design Through Variable-Fidelity EM Simulations
PublicationA technique for fast multi-objective antenna optimization is introduced. A kriging interpolation surrogate constructed from sampled coarse-mesh EM simulations is utilized by multi-objective evolutionary algorithm (MOEA) to obtain the initial Pareto front approximation. The surrogate is defined in a subset of the original design space, determined by means of independently optimized individual objectives. Response correction techniques...
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Hydration of N-Hydroxyurea from Ab Initio Molecular Dynamics Simulations
PublicationN-Hydroxyurea (HU) is an important chemotherapeutic agent used as a first-line treatment in conditions such as sickle cell disease and β-thalassemia, among others. To date, its properties as a hydrated molecule in the blood plasma or cytoplasm are dramatically understudied, although they may be crucial to the binding of HU to the radical catalytic site of ribonucleotide reductase, its molecular target. The purpose of this work...
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Strategies for computationally feasible multi-objective simulation-driven design of compact RF/microwave components
PublicationMulti-objective optimization is indispensable when possible trade-offs between various (and usually conflicting) design objectives are to be found. Identification of such design alternatives becomes very challenging when performance evaluation of the structure/system at hand is computationally expensive. Compact RF and microwave components are representative examples of such a situation: due to highly compressed layouts and considerable...
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n-butyl 2-(3-chloro-1,2-dihydropyrazin-2-ylidene)-2-cyanoacetate
PublicationStrukturę C11H12ClN3O2 wyznaczono metodą rentgenowskiej analizy strukturalnej. Geometria i długości wiązań w pierścieniu pirazynowym są typowe dla tej klasy związków. Cała cząsteczka, poza ogonem n-butylowym, jest płaska (r.m.s. 0.0131(1)Å). Występujące intramolekularne wiązanie wodorowe N2-H2BO1 tworzy S(6) pierścień stabilizując całą cząsteczkę. W sieci krystalicznej obserwuje się nieuporządkowanie statyczne dla reszty...
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Dissociative multi-photon ionization of isolated uracil and uracil-adenine complexes
PublicationRecent multi-photon ionization (MPI) experiments on uracil revealed a fragment ion at m/z 84 that was proposed as a potential marker for ring opening in the electronically excited neutral molecule. The present MPI measurements on deuterated uracil identify the fragment as C3H4N2O+ (uracil+ less CO), a plausible dissociative ionization product from the theoretically predicted open-ring isomer. Equivalent measurements on thymine...
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A multithreaded CUDA and OpenMP based power‐aware programming framework for multi‐node GPU systems
PublicationIn the paper, we have proposed a framework that allows programming a parallel application for a multi-node system, with one or more GPUs per node, using an OpenMP+extended CUDA API. OpenMP is used for launching threads responsible for management of particular GPUs and extended CUDA calls allow to manage CUDA objects, data and launch kernels. The framework hides inter-node MPI communication from the programmer who can benefit from...
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The influence of chitosan's molecular weight, concentration, and dissolution method on the properties of electrophoretically deposited coatings on the Ti13Nb13Zr alloy surface
PublicationIn this study, the effects of molecular weight (high, medium, and low), concentration (0.1 and 0.5 %) and dissolution method (in a rarely used hydroxyacetic acid and utilizing a novel CO2 saturation) of chitosan on the microstructure, chemical composition, wettability, surface roughness, adhesion, corrosion resistance and antibacterial activity of chitosan coatings electrophoretically deposited (10 V, 1 min) on β titanium alloy...
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Multi-GPU UNRES for scalable coarse-grained simulations of very large protein systems
PublicationGraphical Processor Units (GPUs) are nowadays widely used in all-atom molecular simulations because of the advantage of efficient partitioning of atom pairs between the kernels to compute the contributions to energy and forces, thus enabling the treatment of very large systems. Extension of time- and size-scale of computations is also sought through the development of coarse-grained (CG) models, in which atoms are merged into extended...
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Extracellular Matrix Proteins Expression Profiling in Chemoresistant Variants of the A2780 Ovarian Cancer Cell Line
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P-666 Detecting gene variants correlated with MII oocytes developed during ovarian stimulation
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Quest for the Molecular Basis of Improved Selective Toxicity of All-Trans Isomers of Aromatic Heptaene Macrolide Antifungal Antibiotics
PublicationThree aromatic heptaene macrolide antifungal antibiotics, Candicidin D, Partricin A (Gedamycin) and Partricin B (Vacidin) were subjected to controlled cis-trans to all trans photochemical isomerization. The obtained all-trans isomers demonstrated substantially improved in vitro selective toxicity in the Candida albicans cells: human erythrocytes model. This effect was mainly due to the diminished hemotoxicity. The molecular modeling...
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The melatonin-producing system is fully functional in retinal pigment epithelium (ARPE-19)
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Expedited Yield Optimization of Narrow- and Multi-Band Antennas Using Performance-Driven Surrogates
PublicationUncertainty quantification is an important aspect of engineering design, also pertaining to the development and performance evaluation of antenna systems. Manufacturing tolerances as well as other types of uncertainties, related to material parameters (e.g., substrate permittivity) or operating conditions (e.g., bending) may affect the antenna characteristics. In the case of narrow- or multi-band antennas, this usually leads to...
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[N,N'-Bis(2,6-diisopropylphenyl)pentane-2,4-diamine(1-)-2[kappa]2N,N']-[mu]2-chlorido-1:2[kappa]2Cl:Cl-chlorido-2[kappa]Cl-bis(1,2-dimethoxyethane-1[kappa]2O,O')iron(II)lithium
PublicationIn the title compound, [FeLi(C29H41N2)Cl2(C4H10O2)2], theFeII atom is coordinated by two N and two Cl atoms,generating a distorted FeN2Cl2 tetrahedral geometry. Additionally,one of the chloride atoms bridges to a lithium ion,which is solvated by two dimethoxyethane molecules and iscoordinated in a distorted trigonal-bipyramidal environment.The central Fe, Cl (*2) and Li atoms are coplanar with amaximum deviation of 0.034 A ° .
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Synthesis, Molecular Structure, Anticancer Activity, and QSAR Study of N-(aryl/heteroaryl)-4-(1H-pyrrol-1-yl)Benzenesulfonamide Derivatives
PublicationA series of N-(aryl/heteroaryl)-4-(1H-pyrrol-1-yl)benzenesulfonamides were synthesized from 4-amino-N-(aryl/heteroaryl)benzenesulfonamides and 2,5-dimethoxytetrahydrofuran. All the synthesized compounds were evaluated for their anticancer activity on HeLa, HCT-116, and MCF-7 human tumor cell lines. Compound 28, bearing 8-quinolinyl moiety, exhibited the most potent anticancer activity against the HCT-116, MCF-7, and HeLa cell lines,...
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Thresholding Strategies for Large Scale Multi-Label Text Classifier
PublicationThis article presents an overview of thresholding methods for labeling objects given a list of candidate classes’ scores. These methods are essential to multi-label classification tasks, especially when there are a lot of classes which are organized in a hierarchy. Presented techniques are evaluated using the state-of-the-art dedicated classifier on medium scale text corpora extracted from Wikipedia. Obtained results show that the...
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Determination of leakage inductances of multi-winding and single-phase transformer
PublicationThis paper presents the method for determination of leakage inductances of single-phase and multi-winding transformer. The matrix of leakage inductances takes into account leakage self and also leakage mutual magnetic couplings. It is assumed that there is a flux common to all windings and several leakage fluxes referred to a particular winding. The flux linkages of each coil needed fo calculation of leakage inductances was computed...
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Approximate Quality Criteria for Difficult Multi-Objective Optimization Problems
PublicationThis paper introduces approximate analytic quality criteria useful in assessing the efficiency of evolutionary multi-objective optimization (EMO) procedures. We present a summary of extensive research into computing. In the performed comparative study we take into account the various approaches of the state-of-the-art, in order to objectively assess the EMO performance in highly dimensional spaces; where some executive criteria,...
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Multi-objective optimization for assessment of topological modification in UWB antennas
PublicationThis paper addresses an issue of systematic and rigorous assessment of effects of topological modifications on the performance of compact UWB antennas. Application of fast surrogate-assisted multi-objective optimization procedures allows us for obtaining, in a practically acceptable timeframe, a set of designs representing the best possible trade-offs between conflicting objectives (here, antenna size minimization and reduction...
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Approximate Quality Criteria for Difficult Multi-Objective Optimization Problems
PublicationThis paper introduces approximate analytic quality criteria useful in assessing the efficiency of evolutionary multi-objective optimization (EMO) procedures. We present a summary of extensive research into computing. In the performed comparative study we take into account the various approaches of the state-of-the-art, in order to objectively assess the EMO performance in highly dimensional spaces; where some executive criteria,...
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Rotational Design Space Reduction for Cost-Efficient Multi-Objective Antenna Optimization
PublicationCost-efficient multi-objective design of antenna structures is presented. Our approach is based on design space reduction algorithm using auxiliary single-objective optimization runs and coordinate system rotation. The initial set of Pareto-optimal solutions is obtained by optimizing a response surface approximation model established in the reduced space using coarse-discretization EM simulation data. The optimization engine is...
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Multi-layered tissue head phantoms for noninvasive optical diagnostics
PublicationExtensive research in the area of optical sensing for medical diagnostics requires development of tissue phantoms with optical properties similar to those of living human tissues. Development and improvement of in vivo optical measurement systems requires the use of stable tissue phantoms with known characteristics, which are mainly used for calibration of such systems and testing their performance over time. Optical and mechanical...