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Wyniki wyszukiwania dla: RANDOM GRAPHS
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Use of the UNRES force field in template-assisted prediction of protein structures and the refinement of server models: Test with CASP12 targets
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Ensemble fits of restrained peptides’ conformational equilibria to NMR data. Dependence on force fields: AMBER/8 ff03 versus ECEPP/3
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Atmospheric degradation mechanism of anthracene initiated by OH•: A DFT prediction
PublikacjaDensity functional theory (DFT) calculations at the M06-2X/def2-TZVP level have been employed to investigate the atmospheric oxidation mechanism of anthracene (ANT) initiated by HO•. Direct hydrogen atom abstraction from the ANT using HO• takes place hardly at ambient conditions while the addition of HO• to the C1, C2, and C4 sites are thermodynamically and kinetically more advantageous. The addition reactions are controlled by...
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Long range molecular dynamics study of interactions of the eukaryotic glucosamine-6-phosphate synthase with fructose-6-phosphate and UDP-GlcNAc
PublikacjaGlucosamine-6-phosphate synthase (EC 2.6.1.16) is responsible for catalysis of the first and practically irreversible step in hexosamine metabolism. The final product of this pathway, uridine 5 diphospho Nacetyl- d-glucosamine (UDP-GlcNAc), is an essential substrate for assembly of bacterial and fungal cell walls. Moreover, the enzyme is involved in phenomenon of hexosamine induced insulin resistance in type II diabetes, which...
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Simplified AutoDock force field for hydrated binding sites
Publikacjahas been extracted from the Protein Data Bank and used to test and recalibrate AutoDock force field. Since for some binding sites water molecules are crucial for bridging the receptor-ligand interactions, they have to be included in the analysis. To simplify the process of incorporating water molecules into the binding sites and make it less ambiguous, new simple water model was created. After recalibration of the force field on...
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Visualizing spatially decomposed intermolecular correlations in the infrared spectra of aprotic liquids
PublikacjaInfrared (IR) spectroscopy is commonly used to study intermolecular interactions in the liquid phase, including solvation phenomena. On the other hand, ab initio molecular dynamics (AIMD) simulations offer the possibility to obtain IR spectra from first principles. Surpassing the experiment, AIMD simulations can deliver additional information on the spatial intermolecular correlations underlying the IR spectrum of the liquid. Although...
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Modeling protein structures with the coarse-grained UNRES force field in the CASP14 experiment
PublikacjaThe UNited RESidue (UNRES) force field was tested in the 14th Community Wide Experiment on the Critical Assessment of Techniques for Protein Structure Prediction (CASP14), in which larger oligomeric and multimeric targets were present compared to previous editions. Three prediction modes were tested (i) ab initio (the UNRES group), (ii) contact-assisted (the UNRES- contact group), and (iii) template-assisted (the UNRES-template...
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Błędy w przedstawianiu wyników pomiarów i wartości wielkości fizycznych popełniane w pracach studenckich
PublikacjaArtykuł powstał na bazie doświadczeń zdobytych podczas pracy dydaktycznej autora jako wykładowcy i nauczyciela akademickiego prowadzącego zajęcia w Laboratorium Podstaw Metrologii. Przytoczono przykłady nieprawidłowości w przedsta-wianiu wyników pomiarów i wartości wielkości fizycznych pochodzące z prac pisemnych studentów i skonfrontowano je z zaleceniami Międzynarodowego Układu Jednostek Miar (SI), oraz polskimi aktami prawnymi.
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Rzadka reprezentacja sygnału niestacjonarnego w technice oszczędnego próbkowania
PublikacjaPrzedstawiono zastosowanie techniki oszczędnego próbkowania do rekonstrukcji sygnału niestacjonarnego na podstawie skompresowanych próbek w dziedzinie czas-częstotliwość. Zastosowano nadmiarowy algorytm z różnymi słownikami aby znaleźć rzadką reprezentację sygnału. Wyniki symulacji potwierdzają, że zastosowanie oszczędnego próbkowania pozwala na rekonstrukcję sygnału niestacjonarnego z małej liczby losowo pobranych próbek, z niewielką...
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Study of Slip Effects in Reverse Roll Coating Process Using Non-Isothermal Couple Stress Fluid
PublikacjaThe non-isothermal couple stress fluid inside a reverse roll coating geometry is considered. The slip condition is considered at the surfaces of the rolls. To develop the flow equations, the mathematical modelling is performed using conservation of momentum, mass, and energy. The LAT (lubrication approximation theory) is employed to simplify the equations. The closed form solution for velocity, temperature, and pressure gradient...
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Comparison of High Performance Liquid Chromatography Methods with Different Detectors for Determination of Steroid Hormones in Aqueous Matrices
PublikacjaThis paper presents the development and comparison of procedures for the qualitative and quantitative determination of five estrogenic compounds (17-a-ethynylestradiol, estrone, estradiol, estriol, and progesterone) in drinking water and wastewater samples. Five extraction columns and two disks were tested for their efficiency. The C18 columns were superior on the basis of cost for solid phase extraction of drinking water or sewage....
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Evolving neural network as a decision support system — Controller for a game of “2048” case study
PublikacjaThe paper proposes an approach to designing the neuro-genetic self-learning decision support system. The system is based on neural networks being adaptively learned by evolutionary mechanism, forming an evolved neural network. Presented learning algorithm enables for a selection of the neural network structure by establishing or removing of connections between the neurons, and then for a finding the beast suited values of the network...
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Noise sources in Raman spectroscopy of biological objects
PublikacjaWe present an overview of noise sources deteriorating the quality of the recorded biological Raman spectra and the ability to determine the specimen composition. The acquired Raman spectra exhibit intense additive noise components or drifts because of low intensity of the scattered light. Therefore we have to apply expensive or bulky measurement setups to limit their inherent noise or to apply additional signal processing to reduce...
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On reliability assessment of ship machinery system in different autonomy degree; A Bayesian-based approach
PublikacjaAnalyzing the reliability of autonomous ships has recently attracted attention mainly due to epistemic uncertainty (lack of knowledge) integrated with automatic operations in the maritime sector. The advent of new random failures with unrecognized failure patterns in autonomous ship operations requires a comprehensive reliability assessment specifically aiming at estimating the time in which the ship can be trusted to be left unattended....
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Predictions of cervical cancer identification by photonic method combined with machine learning
PublikacjaCervical cancer is one of the most commonly appearing cancers, which early diagnosis is of greatest importance. Unfortunately, many diagnoses are based on subjective opinions of doctors—to date, there is no general measurement method with a calibrated standard. The problem can be solved with the measurement system being a fusion of an optoelectronic sensor and machine learning algorithm to provide reliable assistance for doctors...
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Thermomagnetic behavior of a semiconductor material heated by pulsed excitation based on the fourth-order MGT photothermal model
PublikacjaThis article proposes a photothermal model to reveal the thermo-magneto-mechanical properties of semiconductor materials, including coupled diffusion equations for thermal conductivity, elasticity, and excess carrier density. The proposed model is developed to account for the optical heating that occurs through the semiconductor medium. The Moore–Gibson–Thompson (MGT) equation of the fourth-order serves as the theoretical framework...
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Integrated model for the fast assessment of flood volume: Modelling – management, uncertainty and sensitivity analysis
PublikacjaThe specific flood volume is an important criterion for assessing the performance of sewage networks. It has been shown that its value is greatly influenced by the layout of the sewers in the catchment area, which is usually expressed by a fractal dimension. Currently, only mechanistic models (such as SWMM) enable the determination of the impact of the layout of the sewers on flooding volume, but they require additional and robust...
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Thermal, electrical, and magnetic properties of Fe2O3–PbO–SiO2 glass prepared by traditional melt-quenching and twin roller fast-cooling methods
PublikacjaIn this study, Fe–Pb–Si oxide glasses containing between 12.5 and 17.5 mol% Fe2O3 were prepared using two different methods comprising traditional melt-quenching and twin roller fast-cooling techniques. The topography and structure of the materials obtained were characterized by X-ray powder diffraction and scanning electron microscopy. All of the materials were found to be amorphous. The topography of most of the glasses comprised...
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Automatic labeling of traffic sound recordings using autoencoder-derived features
PublikacjaAn approach to detection of events occurring in road traffic using autoencoders is presented. Extensions of existing algorithms of acoustic road events detection employing Mel Frequency Cepstral Coefficients combined with classifiers based on k nearest neighbors, Support Vector Machines, and random forests are used. In our research, the acoustic signal gathered from the microphone placed near the road is split into frames and converted...
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Copolymerization of Styrene and Pentadecylphenylmethacrylate (PDPMA): Synthesis, Characterization, Thermomechanical and Adhesion Properties
PublikacjaThe copolymerization of styrene (St) with a bioderived monomer, pentadecylphenylmethacrylate (PDPMA), via atom transfer radical polymerization (ATRP) was studied in this work.The copolymerization reactivity ratio was calculated using the composition data obtained from1HNMR spectroscopy, applying Kelen-Tudos and Finemann-Ross methods. The reactivity ratio of styrene (r1=0.93) and PDPMA (r2=0.05) suggested random copolymerization...
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Soft Sensor Application in Identification of the Activated Sludge Bulking Considering the Technological and Economical Aspects of Smart Systems Functioning
PublikacjaThe paper presented the methodology for the construction of a soft sensor used for activated sludge bulking identification. Devising such solutions fits within the current trends and development of a smart system and infrastructure within smart cities. In order to optimize the selection of the data-mining method depending on the data collected within a wastewater treatment plant (WWTP), a number of methods were considered, including:...
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Shear fracture of longitudinally reinforced concrete beams under bending using Digital Image Correlation and FE simulations with concrete micro-structure based on X-ray micro-computed tomography images
PublikacjaThe paper presents experimental and numerical investigations of the shear fracture in rectangular concrete beams longitudinally reinforced with steel or basalt bar under quasi-static three point bending. Shear fracture process zone formation and development on the surface of beams was investigated by Digital Image Correlation (DIC) whereas thorough analyses of 3D material micro-structure, air voids, width and curvature of shear...
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Electrical properties of Na2O-CaO-P2O5 glasses doped with SiO2 and Si3N4
PublikacjaSodium-calcium-phosphate glasses doped with SiO2 or Si3N4 having similar sodium ion concentrations were prepared by melt quenching. The conductivity was measured by impedance spectroscopy under nitrogen atmosphere in a wide frequency range (10 mHz–1 MHz) and wide temperature range (153–473 K). At 36.6 °C, DC conductivities of all glasses vary between 1.1 ∗ 10−12 and 8.9 ∗ 10−12 S cm−1 and have similar activation energies (between...
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Fracture Areas Quantitative Investigating of Bending-Torsion Fatigued Low-Alloy High-Strength Steel
PublikacjaIn this study, the impact of pseudo-random non-proportional bending-torsion fatigue loadings proportion on the fatigue life and the fracture surface topography was analyzed. Investigation was carried out for 24 specimens made of S355J2 steel with 11 different ratios of maximum stresses λ. For these cases, after the fatigue tests, the surface topography measurements were carried out using an optical profilometer, using the focus...
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Emisyjność elektromagnetyczna przekształtników energoelektronicznych z modulacją rozproszoną
PublikacjaJednym z niepożądanych efektów ubocznych intensywnego rozwoju układów energoelektronicznych jest ich znaczna emisyjność elektromagnetyczna w zakresie zaburzeń przewodzonych i promieniowanych. Istnieje wiele metod ograniczania emisyjności tych układów, jednak ich skuteczność nie zawsze jest wystarczająca do spełnienia wymagań związanych z kompatybilnością elektromagnetyczna. W pracy zaprezentowano wyniki pomiarów skuteczności ograniczania...
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Discrete element method simulations of fracture in concrete under uniaxial compression based on its real internal structure
PublikacjaThe paper describes experimental and numerical results of concrete fracture under quasi-static uniaxial compression. Experimental uniaxial compression tests were performed on concrete cubic specimens. Fracture in concrete was detected at the aggregate level by means of three non-destructive methods: three-dimensional X-ray microcomputed tomography, two-dimensional scanning electron microscope and manual two-dimensional digital...
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Social activities in The Vistula Marshlands
PublikacjaSocial activities in The Vistula Marshlands favouring development in this part of the Pomeranian Voivodeship and preserving its specific character have recently been a domain of Local Activity Groups, clubs and societies, as well as cultural centres and local schools. The activation of local environment is supported by the possibility of gaining EU grants, particularly 4 LEADER Axis from the Rural Development Programme for years...
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Wear of Electroplated Tools Used for Flat Grinding of Ceramics
PublikacjaTwo methods for the abrasive properties evaluation, based on the image processing, are presented in the paper. Image processing analysis was developed to evaluate quickly the abrasive properties as the tool wears down. The coefficient based on the image brightness was calculated and additional analysis was based on the number of grains located on the active surface of the tool before and after machining. The active surfaces of...
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GPU-accelerated finite element method
PublikacjaIn this paper the results of the acceleration of computations involved in analysing electromagnetic problems by means of the finite element method (FEM), obtained with graphics processors (GPU), are presented. A 4.7-fold acceleration was achieved thanks to the massive parallelization of the most time-consuming steps of FEM, namely finite-element matrix-generation and the solution of a sparse system of linear equations with the...
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Effect of Ethanol Extracts of Propolis (EEPs) against Staphylococcal Biofilm—Microscopic Studies
PublikacjaStaphylococci growing in the form of biofilm exhibit high resistance to a plethora of antibiotics. The aim of the study was to assess the influence of ethanolic extract of propolis (EEPs) on S. epidermidis ATCC 35984 biofilm using fluorescent microscopy. Propidium iodide (PI) and SYTO 9 were used for differentiation of live and dead cells, and calcofluor white was used to stain the extracellular matrix, the self-produced extracellular...
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A New Metric for Long-Range Transport Potential of Chemicals
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Adjusting Game Difficulty by Recreating Behavioral Trees of Human Player Actions
PublikacjaThis paper presents a proposition of a method for adjusting game difficulty to the current level of player's skills in one-on-one games. The method is based on recognition of human player's actions and recording of those actions in the form of behavioral trees. Such trees are later used to drive behaviors of computer-controlled opponents so that human player has beat hit own strategy and improve on it, to win subsequent games....
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Big Data i 5V – nowe wyzwania w świecie danych (Big Data and 5V – New Challenges in the World of Data)
PublikacjaRodzaje danych, składające się na zbiory typu Big Data, to m.in. dane generowane przez użytkowników portali internetowych, dane opisujące transakcje dokonywane poprzez Internet, dane naukowe (biologiczne, astronomiczne, pomiary fizyczne itp.), dane generowane przez roboty w wyniku automatycznego przeszukiwania przez nie Internetu (Web mining, Web crawling), dane grafowe obrazujące powiązania pomiędzy stronami WWW itd. Zazwyczaj,...
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Medical Image Dataset Annotation Service (MIDAS)
PublikacjaMIDAS (Medical Image Dataset Annotation Service) is a custom-tailored tool for creating and managing datasets either for deep learning, as well as machine learning or any form of statistical research. The aim of the project is to provide one-fit-all platform for creating medical image datasets that could easily blend in hospital's workflow. In our work, we focus on the importance of medical data anonimization, discussing the...
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On the non-linear dynamics of torus-shaped and cylindrical shell structures
PublikacjaIn this study, the non-linear dynamic analysis of torus-shaped and cylindrical shell-like structures has been studied. The applied material is assumed as the functionally graded material (FGM). The structures are considered to be used for important machines such as wind turbines. The effects of some environmental factors on the analysis like temperature and humidity have been considered. The strain field has been calculated in...
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Subjective tests for gathering konwledge for applaying color grading to video clips automatically
PublikacjaThe analysis of film music concerning caused emotions may allow for a more accurate adaptation of the color of the film in the context of color grading. Therefore, this paper aims to gather knowledge on the correlation between the applied color palette to a video clip, music associated with a particular shot,and emotions evoked. For that purpose, subjective tests are prepared in which several video clips are presented with...
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Subjective tests for gathering knowledge for applying color grading to video clips automatically
PublikacjaThe analysis of film music concerning caused emotions may allow for a more accurate adaptation of the color of the film in the context of color grading. Therefore, this paper aims to gather knowledge on the correlation between the applied color palette to a video clip, music associated with a particular shot, and emotions evoked. For that purpose, subjective tests are prepared in which several video clips are presented with or...
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Mitigation of Fake Data Content Poisoning Attacks in NDN via Blockchain
PublikacjaAbstract—Information-centric networks struggle with content poisoning attacks (CPAs), especially their stronger form called Fake Data CPA, in which an intruder publisher uploads content signed with stolen credentials. Following an existing graphinfection based approach leveraging the constrained time when stolen credentials are useful, we design a blockchain-based mitigation scheme for Named Data Networking architectures. We postulate...
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Problems of varistor quality assessment during exploitation
PublikacjaVaristors are commonly used elements which protect power supply networks against high-voltage surges or lightning. Therefore, quality and endurance of these elements is important to avoid losses when an expensive laboratory equipment would not be protected from random overvoltages. Additionally, excessive leakage currents generate serious costs due to high energy consumption. The paper presents shortly properties of varistors that...
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Particle shape dependence in 2D granular media
PublikacjaParticle shape is a key to the space-filling and strength properties of granular matter. We consider a shape parameter eta describing the degree of distortion from a perfectly spherical shape. Encompassing most specific shape characteristics such as elongation, angularity and non-convexity, eta is a low-order but generic parameter that we used in a numerical benchmark test for a systematic investigation of shape dependence in sheared...
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A benchmark for particle shape dependence
PublikacjaParticle shape is a major parameter for the space-filling and strength properties of granular materials. For a systematic investigation of shape effect, a numerical benchmark test was set up within a collaborative group using different numerical methods and particles of various shape characteristics such as elongation, angularity and nonconvexity. Extensive 2D shear simulations were performed in this framework and the shear strength...
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Water-mediated influence of a crowded environment on internal vibrations of a protein molecule
PublikacjaThe influence of crowding on the protein inner dynamics is examined by putting a single protein molecule close to one or two neighboring protein molecules. The presence of additional molecules influences the amplitudes of protein fluctuations. Also, a weak dynamical coupling of collective velocities of surface atoms of proteins separated by a layer of water is detected. The possible mechanisms of these phenomena are described....
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A Parallel MPI I/O Solution Supported by Byte-addressable Non-volatile RAM Distributed Cache
PublikacjaWhile many scientific, large-scale applications are data-intensive, fast and efficient I/O operations have become of key importance for HPC environments. We propose an MPI I/O extension based on in-system distributed cache with data located in Non-volatile Random Access Memory (NVRAM) available in each cluster node. The presented architecture makes effective use of NVRAM properties such as persistence and byte-level access behind...
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Computing algebraic transfer entropy and coupling directions via transcripts
PublikacjaMost random processes studied in nonlinear time series analysis take values on sets endowed with a group structure, e.g., the real and rational numbers, and the integers. This fact allows to associate with each pair of group elements a third element, called their transcript, which is defined as the product of the second element in the pair times the first one. The transfer entropy of two such processes is called algebraic transfer...
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PLC-based Implementation of Stochastic Optimization Method in the Form of Evolutionary Strategies for PID, LQR, and MPC Control
PublikacjaProgrammable logic controllers (PLCs) are usually equipped with only basic direct control algorithms like proportional-integral-derivative (PID). Modules included in engineering software running on a personal computer (PC) are usually used to tune controllers. In this article, an alternative approach is considered, i.e. the development of a stochastic optimizer based on the (μ,λ) evolution strategy (ES) in a PLC. For this purpose,...
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Controlling crystallites orientation and facet exposure for enhanced electrochemical properties of polycrystalline MoO3 films
PublikacjaThis study focuses on the development and optimization of MoO3 films on commercially available FTO substrates using the pulsed laser deposition (PLD) technique. By carefully selecting deposition conditions and implementing post-treatment procedures, precise control over crystallite orientation relative to the substrate is achieved. Deposition at 450 °C in O2 atmosphere results in random crystallite arrangement, while introducing...
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Incorporating installation effects into the probability analysis of controlled modulus columns
PublikacjaThis technical report presents the probabilistic analysis which integrates the Monte Carlo simulation (MCS) with random field theory to model the load–displacement behavior of Controlled Modulus Columns (CMCs) in overconsolidated Poznań clay. Presented study focuses on the practical aspects of statistical analysis of geotechnical data, numerical model development, and results evaluation. Variability and spatial distribution of...
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Numerically efficient algorithm for compact microwave device optimization with flexible sensitivity updating scheme
PublikacjaAn efficient trust-region algorithm with flexible sensitivity updating management scheme for electromagnetic (EM)-driven design optimization of compact microwave components is proposed. During the optimization process, updating of selected columns of the circuit response Jacobian is performed using a rank-one Broyden formula (BF) replacing finite differentiation (FD). The FD update is omitted for directions sufficiently well aligned...
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Reinforcement Learning Algorithm and FDTD-based Simulation Applied to Schroeder Diffuser Design Optimization
PublikacjaThe aim of this paper is to propose a novel approach to the algorithmic design of Schroeder acoustic diffusers employing a deep learning optimization algorithm and a fitness function based on a computer simulation of the propagation of acoustic waves. The deep learning method employed for the research is a deep policy gradient algorithm. It is used as a tool for carrying out a sequential optimization process the goal of which is...
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Diagnostic Model of Crankshaft Seals
PublikacjaT he paper presents a research stand being a diagnostic model of radial lip seals used, among others, on crankshafts of piston combustion engines in order to identify the correctness of their operation. The possibility of determining the technical condition of lip seals on the basis of the proposed coefficient of correctness of operation has been described. T he basic features of seals influencing their correctness of...