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wszystkich: 443
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Wyniki wyszukiwania dla: COMPUTATIONAL METHODS
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Combined computational-experimental approach to predict blood–brain barrier (BBB) permeation based on “green” salting-out thin layer chromatography supported by simple molecular descriptors
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Variable-fidelity CFD models and co-Kriging for expedited multi-objective aerodynamic design optimization
PublikacjaPurpose – Strategies for accelerated multi-objective optimization of aerodynamic surfaces are investigated, including the possibility of exploiting surrogate modeling techniques for computational fluid dynamic (CFD)-driven design speedup of such surfaces. The purpose of this paper is to reduce the overall optimization time. Design/methodology/approach – An algorithmic framework is described that is composed of: a search space reduction,...
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Light‐Driven Multi‐Charge Separation in a Push‐Pull Ruthenium‐Based Photosensitizer – Assessed by RASSCF and TDDFT Simulations
PublikacjaThe performance of photosensitizers in the field of, for example, solar energy conversion, relies on their light-harvesting efficiency in the visible region, population of long-lived charge separated intermediates, as well as their charge-accumulation capacity amongst other properties. In this computational study, we investigate the photophysical properties of a bis(bipyridyl)ruthenium(II)-based black dye (Ru) incorporating a chromophoric...
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Quality Evaluation of Novel DTD Algorithm Based on Audio Watermarking
PublikacjaEcho cancellers typically employ a doubletalk detection (DTD) algorithm in order to keep the adaptive filter from diverging in the presence of near-end speech signal or other disruptive sounds in the microphone signal. A novel doubletalk detection algorithm based on techniques similar to those used for audio signal watermarking was introduced by the authors. The application of the described DTD algorithm within acoustic echo cancellation...
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Intelligent system supporting diagnosis of malignant melanoma
PublikacjaMalignant melanomas are the most deadly type of skin cancers. Early diagnosis is a key for successful treatment and survival. The paper presents the system for supporting the process of diagnosis of skin lesions in order to detect a malignant melanoma. The paper describes the development process of an intel-ligent system purposed for the diagnosis of malignant melanoma. Presented sys-tem can be used as a decision support system...
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The algorithm of building the hierarchical contextual framework of textual corpora
PublikacjaThis paper presents an approach for Modeling the Latent Semantic Relations. The approach is based on advantages of two computational approaches: Latent Semantic Analysis and Latent Dirichlet Allocation. The scientific question about the possibility of reducing the influence of these Methods limitation on the Quality of the Latent Semantic Relations Analysis Results is raised. The case study for building the Two-level Hierarchical Contextual...
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Semi complex navigation with an active optical gesture sensor
PublikacjaThis paper presents the methods of diversified touchless interactions between a user and a mobile platform utilizing the optical gesture sensor. The sensor uses 8 photodiodes to measure the reflected light in the active mode (using embedded LEDs) or it measures shadows caused by fingers in the passive mode. Several algorithms were implemented: automatic mode switching, adaptive illumination level compensation, resolution improvements...
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Hybridization of the FDTD method with use of the discrete Green's function
PublikacjaIn this contribution, a hybrid technique is presented which combines the finite-difference time-domain (FDTD) method and the discrete Green's function (DGF) formulation of this method. FDTD is a powerful technique for the analysis of complex penetrable objects but its application is not efficient when the computational domain includes many free-space cells. Therefore, the hybrid method was developed which is applicable to complex...
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Identification of Unstable Reference Points and Estimation of Displacements Using Squared Msplit Estimation
PublikacjaThe article presents a new version of the method for estimating parameters in a split functional model, which enables the determination of displacements of geodetic network points with constrained datum. The main aim of the study is to present theoretical foundations of Msplit CD estimation and its basic properties and possible applications. Particular attention was paid to the efficacy of the method in the context of geodetic...
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Turbulence models impact on the flow and thermal analyses of jet impingement
PublikacjaAccurate numerical reconstruction of heat and mass transfer processes in particular applications, such a jet impingement, is difficult to obtain even with the use of modern computational methods. In the proposed paper, the flow and thermal phenomena occurring during single minijet impingement on the flat, concave and convex, heated surfaces were considered. Problem of impingement on non-flat surface, still not common and purely...
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Expedited Acquisition of Database Designs for Reduced-Cost Performance-Driven Modeling and Rapid Dimension Scaling of Antenna Structures
PublikacjaFast replacement models have been playing an increasing role in high-frequency electronics, including the design of antenna structures. Their role is to improve computational efficiency of the procedures that normally entail large numbers of expensive full-wave electromagnetic (EM) simulations, e.g., parametric optimization or uncertainty quantification. Recently introduced performance-driven modeling methods, such as the nested...
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Comparing Phylogenetic Trees by Matching Nodes Using the Transfer Distance Between Partitions
PublikacjaAbility to quantify dissimilarity of different phylogenetic trees describing the relationship between the same group of taxa is required in various types of phylogenetic studies. For example, such metrics are used to assess the quality of phylogeny construction methods, to define optimization criteria in supertree building algorithms, or to find horizontal gene transfer (HGT) events. Among the set of metrics described so far in...
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Rapid Design of 3D Reflectarray Antennas by Inverse Surrogate Modeling and Regularization
PublikacjaReflectarrays (RAs) exhibit important advantages over conventional antenna arrays, especially in terms of realizing pencil-beam patterns without the employment of the feeding networks. Unfortunately, microstrip RA implementations feature narrow bandwidths, and are severely affected by losses. A considerably improved performance can be achieved for RAs involving grounded dielectric layers, which are also easy to manufacture using...
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A DFT computational study on the molecular mechanism of the nitro group migration in the product derived from 3-nitro-2-(trifluoromethyl)-2 H -chromene and 2-(1-phenylpropylidene)malononitrile
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A review on analytical models of brushless permanent magnet machines
PublikacjaThis study provides an in-depth investigation of the use of analytical and numerical methods in analyzing electrical machines. Although numerical models such as the finite-element method (FEM) can handle complex geometries and saturation effects, they have significant computational burdens, are time-consuming, and are inflexible when it comes to changing machine geometries or input values. Analytical models based on magnetic equivalent...
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Structural and Temporal Topic Models of Feedbacks on Service Quality – A Path to Theory Development?
PublikacjaThere is growing interest in applying computational methods in analysing large amount of data without sacrificing rigour in Information Systems research. In this paper, we demonstrate how the use of structural and temporal topic modelling can be employed to produce insights of both theoretical and practical importance from the analysis of textual comments on the quality of services in hospitals. As a first step, we revealed the...
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Reactivity of bulky aminophosphanes towards small molecules: Activation of dihydrogen and carbon dioxide by aminophosphane/borane frustrated Lewis pairs
PublikacjaA series of mono- and bisaminophosphanes with formulas R2NPR’R’’ and (R2N)2PR’ (R = iPr, Cy; R’ = Ph, Cy; R’’ = iPr) were characterized by X-ray analysis, NMR spectroscopy and computational methods. The common structural futures of these species are short and polarized PAN bonds, a pyramidal geometry at the P atom and an almost planar geometry at the N atoms. According to DFT calculations, these...
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CFD-based evaluation of current-carrying capacity of power cables installed in free air
PublikacjaEvaluation of current-carrying capacity of power cables and selection of cross-sectional area of their conductors are mainly performed in accordance with requirements of EN, IEC or IEEE standards. However, these standards do not provide all methods of cables installation and location which occur in practice. Thus, in some cases, performance of advanced modeling of various thermal phenomena, affecting power cables current-carrying...
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Comparative analysis of various transformation techniques for voiceless consonants modeling
PublikacjaIn this paper, a comparison of various transformation techniques, namely Discrete Fourier Transform (DFT), Discrete Cosine Transform (DCT) and Discrete Walsh Hadamard Transform (DWHT) are performed in the context of their application to voiceless consonant modeling. Speech features based on these transformation techniques are extracted. These features are mean and derivative values of cepstrum coefficients, derived from each transformation....
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Consequences of New Approach of Chemical Stability Tests of Active Pharmaceutical Ingredients (APIs)
PublikacjaThere is a great need of broaden look on stability tests of active pharmaceuticalingredients (APIs) in comparison with current requirements contained in pharmacopeia.By usage of many modern analytical methods the conception of monitoring the changesof APIs during initial stage of their exposure to harmful factors has been developed. Newknowledge must be acquired in terms of identification of each degradation...
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Polynomial Chaos Expansion in Bio-and Structural Mechanics
PublikacjaThis monograph presents a probabilistic approach to modelling the mechanics of materials and structures where the modelled performance is influenced by uncertainty in the input parameters. The work is interdisciplinary and the methods described are applied to medical and civil engineering problems. The motivation for this work was the necessity of mechanics-based approaches in the modelling and simulation of implants used in the...
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Polynomial Chaos Expansion in Bio- and Structural Mechanics
PublikacjaThis thesis presents a probabilistic approach to modelling the mechanics of materials and structures where the modelled performance is influenced by uncertainty in the input parameters. The work is interdisciplinary and the methods described are applied to medical and civil engineering problems. The motivation for this work was the necessity of mechanics-based approaches in the modelling and simulation of implants used in the repair...
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High-Efficacy Global Optimization of Antenna Structures by Means of Simplex-Based Predictors
PublikacjaDesign of modern antenna systems has become highly dependent on computational tools, especially full-wave electromagnetic (EM) simulation models. EM analysis is capable of yielding accurate representation of antenna characteristics at the expense of considerable evaluation time. Consequently, execution of simulation-driven design procedures (optimization, statistical analysis, multi-criterial design) is severely hindered by the...
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Knowledge-based performance-driven modeling of antenna structures
PublikacjaThe importance of surrogate modeling techniques in the design of modern antenna systems has been continuously growing over the recent years. This phenomenon is a matter of practical necessity rather than simply a fashion. On the one hand, antenna design procedures rely on full-wave electromagnetic (EM) simulation tools. On the other hand, the computational costs incurred by repetitive EM analyses involved in solving common tasks...
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Analiza obudowy wykopu dla budynku z kondygnacją podziemną
PublikacjaW pracy poruszono tematykę analizy obudowy wykopu dla budynku z jedną kondygnacją podziemną, zlokalizowanego w gęstej zabudowie śródmiejskiej. Obliczenia przeprowadzono za pomocą dwóch programów obliczeniowych: GEO5 (moduł: Ściana analiza) i Autodesk Robot Structural Analysis Professional. Całość wyników podsumowano, a wnioski sformułowano w odniesieniu do obecnej sytuacji na rynku budowlanym, charakteryzującej się coraz to trudniejszymi...
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Tools, Methods and Services Enhancing the Usage of the Kepler-based Scientific Workflow Framework
PublikacjaScientific workflow systems are designed to compose and execute either a series of computational or data manipulation steps, or workflows in a scientific application. They are usually a part of a larger eScience environment. The usage of workflow systems, however very beneficial, is mostly not irrelevant for scientists. There are many requirements for additional functionalities around scientific workflows systems that need to be...
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Neural Architecture Search for Skin Lesion Classification
PublikacjaDeep neural networks have achieved great success in many domains. However, successful deployment of such systems is determined by proper manual selection of the neural architecture. This is a tedious and time-consuming process that requires expert knowledge. Different tasks need very different architectures to obtain satisfactory results. The group of methods called the neural architecture search (NAS) helps to find effective architecture...
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Machine learning-based seismic fragility and seismic vulnerability assessment of reinforced concrete structures
PublikacjaMany studies have been performed to put quantifying uncertainties into the seismic risk assessment of reinforced concrete (RC) buildings. This paper provides a risk-assessment support tool for purpose of retrofitting and potential design strategies of RC buildings. Machine Learning (ML) algorithms were developed in Python software by innovative methods of hyperparameter optimization, such as halving search, grid search, random...
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Design-Oriented Two-Stage Surrogate Modeling of Miniaturized Microstrip Circuits with Dimensionality Reduction
PublikacjaContemporary microwave design heavily relies on full-wave electromagnetic (EM) simulation tools. This is especially the case for miniaturized devices where EM cross-coupling effects cannot be adequately accounted for using equivalent network models. Unfortunately, EM analysis incurs considerable computational expenses, which becomes a bottleneck whenever multiple evaluations are required. Common simulation-based design tasks include...
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On Computationally-Efficient Reference Design Acquisition for Reduced-Cost Constrained Modeling and Re-Design of Compact Microwave Passives
PublikacjaFull-wave electromagnetic (EM) analysis has been playing a major role in the design of microwave components for the last few decades. In particular, EM tools allow for accurate evaluation of electrical performance of miniaturized structures where strong cross-coupling effects cannot be adequately quantified using equivalent network models. However, EM-based design procedures (parametric optimization, statistical analysis) generate...
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DL_MG: A Parallel Multigrid Poisson and Poisson–Boltzmann Solver for Electronic Structure Calculations in Vacuum and Solution
PublikacjaThe solution of the Poisson equation is a crucial step in electronic structure calculations, yielding the electrostatic potential -- a key component of the quantum mechanical Hamiltonian. In recent decades, theoretical advances and increases in computer performance have made it possible to simulate the electronic structure of extended systems in complex environments. This requires the solution of more complicated variants of the...
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Artificial Neural Networks as an architectural design tool- generating new detail forms based on the Roman Corinthian order capital
PublikacjaThe following paper presents the results of the research in the field of the machine learning, investigating the scope of application of the artificial neural networks algorithms as a tool in architectural design. The computational experiment was held using the backward propagation of errors method of training the artificial neural network, which was trained based on the geometry of the details of the Roman Corinthian order capital....
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Nuclear Power Plant Steam Turbine - Modeling for Model Based Control Purposes
PublikacjaThe nature of the processes taking place in a nuclear power plant (NPP) steam turbine is the reason why their modeling is very difficult, especially when the model is intended to be used for on-line optimal model based process control over a wide range of operating conditions, caused by changing electrical power demand e.g. when combined heat and power mode of work is utilized. The paper presents three nonlinear models of NPP steam...
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Fast Re-Design of Multi-Band Antennas by Means of Orthogonal-Direction Geometry Scaling and Local Parameter Tuning
PublikacjaApplication-driven design of antenna systems fosters a reuse of structures that have proven competitive in terms of their electrical and field performance, yet have to be re-designed for a new application area. In practice, it most often entails relocation of the operating frequencies or bandwidths, which is an intricate endeavor, normally requiring utilization of numerical optimization techniques. If the center frequencies of...
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Rapid Yield Optimization of Miniaturized Microwave Passives by Response Features and Variable-Fidelity EM Simulations
PublikacjaThe operation of high-frequency devices, including microwave passive components, can be impaired by fabrication tolerances but also incomplete knowledge concerning operating conditions (temperature, input power levels) and material parameters (e.g., substrate permittivity). Although the accuracy of manufacturing processes is always limited, the effects of parameter deviations can be accounted for in advance at the design phase...
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On Fast Multi-objective Optimization of Antenna Structures Using Pareto Front Triangulation and Inverse Surrogates
PublikacjaDesign of contemporary antenna systems is a challenging endeavor, where conceptual developments and initial parametric studies, interleaved with topology evolution, are followed by a meticulous adjustment of the structure dimensions. The latter is necessary to boost the antenna performance as much as possible, and often requires handling several and often conflicting objectives, pertinent to both electrical and field properties...
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Constrained multi-objective optimization of compact microwave circuits by design triangulation and pareto front interpolation
PublikacjaDevelopment of microwave components is an inherently multi-objective task. This is especially pertinent to the design closure stage, i.e., final adjustment of geometry and/or material parameters carried out to improve the electrical performance of the system. The design goals are often conflicting so that the improvement of one normally leads to a degradation of others. Compact microwave passives constitute a representative case:...
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Accelerated Parameter Tuning of Antenna Structures by Means of Response Features and Principal Directions
PublikacjaPopularity of numerical optimization has been steadily on the rise in the design of modern antenna systems. Resorting to mathematically rigorous parameter tuning methods is a matter of practical necessity as interactive techniques (e.g., parameter sweeping) are no longer adequate when handling several performance figures over multi-dimensional parameter spaces. The most common design scenarios involve local tuning since decent...
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Expedited Metaheuristic-Based Antenna Optimization Using EM Model Resolution Management
PublikacjaDesign of modern antenna systems heavily relies on numerical opti-mization methods. Their primary purpose is performance improvement by tun-ing of geometry and material parameters of the antenna under study. For relia-bility, the process has to be conducted using full-wave electromagnetic (EM) simulation models, which are associated with sizable computational expendi-tures. The problem is aggravated in the case of global optimization,...
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Parallel implementation of background subtraction algorithms for real-time video processing on a supercomputer platform
PublikacjaResults of evaluation of the background subtraction algorithms implemented on a supercomputer platform in a parallel manner are presented in the paper. The aim of the work is to chose an algorithm, a number of threads and a task scheduling method, that together provide satisfactory accuracy and efficiency of a real-time processing of high resolution camera images, maintaining the cost of resources usage at a reasonable level. Two...
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Derivation of continuous explicit two-step Runge-Kutta methods oforder three
PublikacjaW pracy podana jest konstrukcja ciągłych rozszerzeń dla nowych reprezentacji dwukrokowych metod Rungego-Kutty rzędu trzeciego. Podane zostały metody oceny błędu lokalnego metody oraz opisany został sposób implementacji tych metod dla zmiennego kroku. Przeprowadzono szereg eksperymentów numerycznych pokazujących ich efektywność i konkurencyjność dla programu dde23 z Matlabu.
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Metodyka projektowania i eksploatacji dróg szynowych z wykorzystaniem mobilnych pomiarów satelitarnych
PublikacjaW pracy zostały przedstawione aplikacyjne możliwości metody mobilnych pomiarów satelitarnych w projektowaniu i eksploatacji dróg szynowych. Pokazano wizualizację położenia toru kolejowego, omówiono sposoby oceny odcinków prostych toru i odcinków położonych w łuku oraz tworzenie poligonu kierunków głównych trasy. Szczególną uwagę poświęcono opracowanej analitycznej metodzie projektowania, omawiając jej algorytmy obliczeniowe: projektowania...
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Experimental and computational study on the reactivity of 2,3-bis[(3-pyridylmethyl)amino]-2(Z)-butene-1,4-dinitrile, a key intermediate for the synthesis of tribenzoporphyrazine bearing peripheral methyl(3-pyridylmethyl)amino substituents
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A low complexity double-talk detector based on the signal envelope
PublikacjaA new algorithm for double-talk detection, intended for use in the acoustic echo canceller for voice communication applications, is proposed. The communication system developed by the authors required the use of a double-talk detection algorithm with low complexity and good accuracy. The authors propose an approach to doubletalk detection based on the signal envelopes. For each of three signals: the far-end speech, the microphone...
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Reduced-cost surrogate modelling of compact microwave components by two-level kriging interpolation
PublikacjaFull-wave electromagnetic (EM) analysis is a versatile tool for evaluating the performance of high-frequency components. Its potential drawback is its high computational cost, inhibiting the execution of EM-driven tasks requiring massive simulations. The applicability of equivalent network models is limited owing to the topological complexity of compact microstrip components because of EM cross-coupling effects. Development of...
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Checkpointing of Parallel MPI Applications using MPI One-sided API with Support for Byte-addressable Non-volatile RAM
PublikacjaThe increasing size of computational clusters results in an increasing probability of failures, which in turn requires application checkpointing in order to survive those failures. Traditional checkpointing requires data to be copied from application memory into persistent storage medium, which increases application execution time as it is usually done in a separate step. In this paper we propose to use emerging byte-addressable...
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Bio-mitigation of organic pollutants using horseradish peroxidase as a promising biocatalytic platform for environmental sustainability
PublikacjaA wide array of environmental pollutants is often generated and released into the ecosystem from industrial and human activities. Antibiotics, phenolic compounds, hydroquinone, industrial dyes, and Endocrine-Disrupting Chemicals (EDCs) are prevalent pollutants in water matrices. To promote environmental sustainability and minimize the impact of these pollutants, it is essential to eliminate such contaminants. Although there are...
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A Simplistic Downlink Channel Estimation Method for NB-IoT
PublikacjaThis paper presents a downlink channel estimation method intended for a Narrowband Internet of Things (NB-IoT) access link. Due to its low computational complexity, this method is well suited for energy-efficient IoT devices, still providing acceptable reception quality in terms of signal-to-noise (SNR) performance. This paper describes the physical layer of NB-IoT within the scope of channel estimation, and also reviews existing...
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Prediction of maximum tensile stress in plain-weave composite laminates with interacting holes via stacked machine learning algorithms: A comparative study
PublikacjaPlain weave composite is a long-lasting type of fabric composite that is stable enough when being handled. Open-hole composites have been widely used in industry, though they have weak structural performance and complex design processes. An extensive number of material/geometry parameters have been utilized for designing these composites, thereby an efficient computational tool is essential for that purpose. Different Machine Learning...
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Synthesis and biological evaluation of fluorinated N-benzoyl and N-phenylacetoyl derivatives of 3-(4-aminophenyl)-coumarin-7-O-sulfamate as steroid sulfatase inhibitors
PublikacjaIn the present work, we report convenient methods for the synthesis of 3-(4-aminophenyl)-coumarin-7-O-sulfamate derivatives N-acylated with fluorinated analogues of benzoic or phenylacetic acid as steroid sulfatase (STS) inhibitors. The design of these potential STS inhibitors was supported by molecular modeling techniques. Additionally, computational docking methods were used to determine the binding modes of the synthesized inhibitors...