Search results for: MOLECULAR MODELING,MOLECULES,NEURAL NETWORKS,SOLVENTS,VISCOSITY
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Closer look into the structures of tetrabutylammonium bromide–glycerol-based deep eutectic solvents and their mixtures with water
PublicationIn recent years, deep eutectic solvents (DES) and it’s mixture with water have become more and more attention as green solvents used in chemistry. However, there are only a few theoretical studies on the mechanisms of pure DES and DES-water complex formation. Therefore, the structural properties of tetrabutylammonium bromide–glycerol-based deep eutectic solvents and their mixtures with water have been investigated by means of Molecular...
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Deep CNN based decision support system for detection and assessing the stage of diabetic retinopathy
PublicationThe diabetic retinopathy is a disease caused by long-standing diabetes. Lack of effective treatment can lead to vision impairment and even irreversible blindness. The disease can be diagnosed by examining digital color fundus photographs of retina. In this paper we propose deep learning approach to automated diabetic retinopathy screening. Deep convolutional neural networks (CNN) - the most popular kind of deep learning algorithms...
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Document Agents with the Intelligent Negotiations Capability
PublicationThe paper focus is on augmenting proactive document-agents with built -in intelligence to enable them to recognize execution context provided by devices visited durning the business process, and to reach collaboration agreement despite of their conflicting requirements. We propose a solution based on neural networks to improve simple multi-issue negotiation between the document and the device, practically with no excessive cost...
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Automatic music set organizatio based on mood of music / Automatyczna organizacja bazy muzycznej na podstawie nastroju muzyki
PublicationThis work is focused on an approach based on the emotional content of music and its automatic recognition. A vector of features describing emotional content of music was proposed. Additionally, a graphical model dedicated to the subjective evaluation of mood of music was created. A series of listening tests was carried out, and results were compared with automatic mood recognition employing SOM (Self Organizing Maps) and ANN (Artificial...
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Recurrent Neural Network Based Adaptive Variable-Order Fractional PID Controller for Small Modular Reactor Thermal Power Control
PublicationThis paper presents the synthesis of an adaptive PID type controller in which the variable-order fractional operators are used. Due to the implementation difficulties of fractional order operators, both with a fixed and variable order, on digital control platforms caused by the requirement of infinite memory resources, the fractional operators that are part of the discussed controller were approximated by recurrent neural networks...
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Design of new cholinesterase inhibitors based on phosphorus analogs of tacrine as potential anti-Alzheimer’s disease agents
PublicationBased on the analysis of the determined free binding energy (using the AutoDock Vina 1.1.2 docking program), the most potent cholinesterase inhibitors were selected. Moreover, studies of 3D visualization of the results of molecular modeling led to the identification of potential sites for the interaction of new potential inhibitors with amino acid residues building active sites of investigated cholinesterases.
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Towards Knowledge Sharing Oriented Adaptive Control
PublicationIn this paper, we propose a knowledge sharing oriented approach to enable a robot to reuse other robots' knowledge by adapting itself to the inverse dynamics model of the knowledge-sharing robot. The purpose of this work is to remove the heavy fine-tuning procedure required before using a new robot for a task via reusing other robots' knowledge. We use the Neural Knowledge DNA (NK-DNA) to help robots gain empirical knowledge and...
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A compact smart sensor based on a neural classifier for objects modeled by Beaunier's model
PublicationA new solution of a smart microcontroller sensor based on a simple direct sensor-microcontroller interface for technical objects modeled by two-terminal networks and by the Beaunier’s model of anticorrosion coating is proposed. The tested object is stimulated by a square pulse and its time voltage response is sampled four times by the internal ADC of microcontroller. A neural classifier based on measurement data classifies the...
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Modeling and MANOVA studies on toxicity and endocrine potential of packaging materials exposed to different extraction schemes
PublicationThe stability of the linings of packaging that is in contact with the goods stored has been of major concern during decades of the development of packaging materials. In this work, an attempt was undertaken to assess the applicability of using two bioassays (Microtox® and XenoScreen YES/YAS) in estimating the stability of packaging (cans, caps, multilayer material) and the impact of their degradation on the toxicity of some simulated media....
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DMSO hydration redefined: Unraveling the hydrophobic hydration of solutes with a mixed hydrophilic–hydrophobic characteristic
PublicationHydrophobic hydration of solutes with a mixed hydrophilic--hydrophobic characteristics is still poorly understood. This is because both experimental and theoretical methods find it difficult to see the ice-like water structure around the nonpolar solute groups, unlike hydrogen bonds with the hydrophilic groups. In order to unravel this problem, we have investigated DMSO hydration by means of infrared spectroscopy and theoretical...
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An effective method for studying intermolecular interactions in binary liquids with hydrogen bonds: FTIR spectra and ab initio calculations in the N-methylformamide - methanol system
PublicationMolecular complexes in methanol (MeOH)−N-methylformamide (NMF) mixtures were studied based on their FTIR-ATR spectra, to which two methods of analysis were applied: factor analysis and a quantitative version of the difference-spectra method. The mean composition of a complex between NMF and MeOH molecules over the whole range of mixture compositions was determined. Absorbing species differentiated with regard to the interaction...
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Short-range order structure and free volume distribution in liquid bismuth: X-ray diffraction and computer simulations studies
PublicationThe structure of liquid bismuth was studied by X-ray diffraction and computer simulation methods. The contraction of the atomic structure within the first coordination sphere in the temperature interval of 575- 1225 K is reported. The temperature dependencies of the coordination numbers and of the free volume are analysed. On the basis of the temperature dependencies of the free volume, the temperature dependencies of viscosity...
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Reliability data safety instrumented systems SIS from the functional safety analysis example critical instalation
Open Research DataThe dataset represents the results of an example of functional safety analysis systems is presented below. It is based on a control system, which consists of some basic components like sensors, programmable logic controllers and valves. It is a part of petrochemical critical installations. The communication between sensor logic controllers and actuators...
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Speaker Recognition Using Convolutional Neural Network with Minimal Training Data for Smart Home Solutions
PublicationWith the technology advancements in smart home sector, voice control and automation are key components that can make a real difference in people's lives. The voice recognition technology market continues to involve rapidly as almost all smart home devices are providing speaker recognition capability today. However, most of them provide cloud-based solutions or use very deep Neural Networks for speaker recognition task, which are...
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Emotion Recognition from Physiological Channels Using Graph Neural Network
PublicationIn recent years, a number of new research papers have emerged on the application of neural networks in affective computing. One of the newest trends observed is the utilization of graph neural networks (GNNs) to recognize emotions. The study presented in the paper follows this trend. Within the work, GraphSleepNet (a GNN for classifying the stages of sleep) was adjusted for emotion recognition and validated for this purpose. The...
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Anharmonic Infrared Spectroscopy through the Fourier Transform of Time Correlation Function Formalism in ONETEP
PublicationDensity functional theory molecular dynamics (DFT-MD) provides an efficient framework for accurately computing several types of spectra. The major benefit of DFTMD approaches lies in the ability to naturally take into account the effects of temperature and anharmonicity, without having to introduce any ad hoc or a posteriori corrections. Consequently, computational spectroscopy based on DFT-MD approaches plays a pivotal role in...
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Design of Microstrip UWB Balun Using Quasi-TEM Approach Aided by the Artificial Neural Network
PublicationThe design procedure for UWB balun realized in the microstrip technology is proposed in the paper. The procedure applies Artificial Neural Network which corrects the dimensions of the approximate design found by appropriate scaling of the dimensions of the prototype. The scale coefficients for longitudinal and transverse dimensions of microstrip lines are determined from electromagnetic modeling based on transmission line equations....
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Control of the cultivation of cartilages for using in the biobearings.
PublicationBiotribologiczne charakterystyki biołożysk są zależne od procesu hodowli żywej tkanki chrząstki w bioreaktorze. Z kolei proces ten, jest wielowymiarowym procesem dynamicznym sterowanym za pomocą odpowiedniego układu automatycznej regulacji. Praca przedstawia prawo i algorytm sterowania takiego procesu. W tym celu zastosowano sztuczne sieci neuronowe (Artificial Neural Networks - ANN) i zaprezentowano wyniki obliczeń.
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Self-Association of Amphotericin B: Spontaneous Formation of Molecular Structures Responsible for the Toxic Side Effects of the Antibiotic
PublicationAmphotericin B (AmB) is a lifesaving antibiotic used to treat deep-seated mycotic infections. Both the pharmaceutical activity and highly toxic side effects of the drug rely on its interaction with biomembranes, which is governed by the molecular organization of AmB. In the present work we present detailed analysis of self-assembly of AmB molecules in different environments, interesting from the physiological standpoint, based...
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Evaluating experimental molecular physics studies of radiation damage in DNA*
PublicationThe field of Atomic and Molecular Physics (AMP) is a mature field exploring the spectroscopy, excitation, ionisation of atoms and molecules in all three phases. Understanding of the spectroscopy and collisional dynamics of AMP has been fundamental to the development and application of quantum mechanics and is applied across a broad range of disparate disciplines including atmospheric sciences, astrochemistry, combustion and environmental...
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Light-Modulated Sunscreen Mechanism in the Retina of the Human Eye
PublicationThe functioning of the human eye in the extreme range of light intensity requires a combination of the high sensitivity of photoreceptors with their photostability. Here, we identify a regulatory mechanism based on dynamic modulation of light absorption by xanthophylls in the retina, realized by reorientation of pigment molecules induced by trans–cis photoisomerization. We explore this photochemically switchable system using chromatographic...
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DIAGNOSIS OF MALIGNANT MELANOMA BY NEURAL NETWORK ENSEMBLE-BASED SYSTEM UTILISING HAND-CRAFTED SKIN LESION FEATURES
PublicationMalignant melanomas are the most deadly type of skin cancer but detected early have high chances for successful treatment. In the last twenty years, the interest of automated melanoma recognition detection and classification dynamically increased partially because of public datasets appearing with dermatoscopic images of skin lesions. Automated computer-aided skin cancer detection in dermatoscopic images is a very challenging task...
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Spatiotemporal Assessment of Satellite Image Time Series for Land Cover Classification Using Deep Learning Techniques: A Case Study of Reunion Island, France
PublicationCurrent Earth observation systems generate massive amounts of satellite image time series to keep track of geographical areas over time to monitor and identify environmental and climate change. Efficiently analyzing such data remains an unresolved issue in remote sensing. In classifying land cover, utilizing SITS rather than one image might benefit differentiating across classes because of their varied temporal patterns. The aim...
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Effect of temperature and composition on physical properties of deep eutectic solvents based on 2-(methylamino)ethanol – measurement and prediction
PublicationNovel deep eutectic solvents were synthesized using 2-(methylamino)ethanol as hydrogen bond donor with tetrabutylammonium bromide or tetrabutylammonium chloride or tetraethylammonium chloride as hydrogen bond acceptors. Mixtures were prepared at different molar ratios of 1:6, 1:8 and 1:10 salt to alkanolamine and then Fourier Transform Infrared Spectroscopy measurements were performed to confirm hydrogen bonds interactions between...
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Recent total cross section measurements in electron scattering from molecules
PublicationThe grand-total cross sections (TCSs) for electron scattering from a range of molecules, measured over the period 2009-2019 in various laboratories, with the use of different electron transmission systems, are reviewed. Where necessary, the presented TCS data are also compared to earlier results. Collection of investigated molecular targets (biomolecules, biofuels, molecules of technological application,hydrocarbons) reflects their...
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EASY ACCESS TOOL FOR SMALL INTERFERING RNA (siRNA) DATA
PublicationFor many decades it was an accepted dogma of molecular genetics that the expression of genes is a “one-way-road” leading only in one direction from DNA to RNA to proteins. Recent discoveries in modern molecular genetics have challenged this dogma showing that specific RNA molecules play a central role in controlling the activity of genes by changing the structure of DNA sequences, targeting other RNAs for degradation or blocking...
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Adaptive CAD-Model Construction Schemes
PublicationTwo advanced surrogate model construction techniques are discussed in this paper. The models employ radial basis function (RBF)interpolation scheme or artificial neural networks (ANN) with a new training algorithm. Adaptive sampling technique is applied withrespect to all variables. Histograms showing the quality of the models are presented. While the quality of RBF models is satisfactory, theperformance of the ANN models obtained...
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Diagnostyka łożysk silnika indukcyjnego na podstawie prądu zasilającego przy użyciu sztucznych sieci neuronowych
PublicationW artykule zawarto wyniki badań dotyczące diagnostyki łożysk silnika indukcyjnego na podstawie pomiarów prądu zasilającego z wykorzystaniem sztucznych sieci neuronowych. Zaprezentowano wyniki uczenia sieci oraz rezultaty testów przeprowadzonych na danych spoza zbioru uczącego. Badania wykonane zostały na obiektach z celowo wprowadzonymi uszkodzeniami łożysk. Przedstawiona nowa koncepcja zakłada użycie zestawu sieci neuronowych...
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Mechanism of Binding of Antifungal Antibiotic Amphotericin B to Lipid Membranes: An Insight from Combined Single-Membrane Imaging, Microspectroscopy, and Molecular Dynamics
PublicationAmphotericin B is a lifesaving polyene antibiotic used in the treatment of systemic mycoses. Unfortunately, the pharmacological applicability of this drug is limited because of its severe toxic side effects. At the same time, the lack of a well-defined mechanism of selectivity hampers the efforts to rationally design safer derivatives. As the drug primarily targets the biomembranes of both fungi and humans, new insights into the...
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Comparison of the Ability of Neural Network Model and Humans to Detect a Cloned Voice
PublicationThe vulnerability of the speaker identity verification system to attacks using voice cloning was examined. The research project assumed creating a model for verifying the speaker’s identity based on voice biometrics and then testing its resistance to potential attacks using voice cloning. The Deep Speaker Neural Speaker Embedding System was trained, and the Real-Time Voice Cloning system was employed based on the SV2TTS, Tacotron,...
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Surface EMG-based signal acquisition for decoding hand movements
Open Research DataBiosignal processing plays a crucial role in modern hand prosthetics. The challenge is to restore functionality of a lost limb based on the signals acquired from the surface of the stump. The number of sensors (emg channels) used for signal acquisition influence the quality of a prosthetic hand. Modern algorithms (including neural networks) can significantly...
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Distributed protection against non-cooperative node behavior in multi-hop wireless networks
PublicationAn important security problem in today's distributed data networks is the prevention of non-cooperative behavior i.e., attacks consisting in the modification of standard node operation to gain unfair advantage over other system nodes. Such a behavior is currently feasible in many types of computer networks whose communication protocols are designed to maximize the network performance assuming full node cooperation. Moreover, it...
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Machine Learning in Multi-Agent Systems using Associative Arrays
PublicationIn this paper, a new machine learning algorithm for multi-agent systems is introduced. The algorithm is based on associative arrays, thus it becomes less complex and more efficient substitute of artificial neural networks and Bayesian networks, which is confirmed by performance measurements. Implementation of machine learning algorithm in multi-agent system for aided design of selected control systems allowed to improve the performance...
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Expert systems in assessing the construction process safety taking account of the risk of disturbances
PublicationThe objective of the paper is to present the issue of safety manage-ment during the construction process. Threats in the form of disturb-ances may occur in the preparatory phase, during the execution of the construction project and also during its operational use. The arti-cle presents the concept of applying the methodology based, among others, on Learning Bayesian Networks, Artificial Neural Networks and Support Vector Machine,...
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Paweł Burdziakowski dr inż.
PeoplePaweł Burdziakowski, PhD, is a professional in low-altitude aerial photogrammetry and remote sensing, marine and aerial navigation. He is also a licensed flight instructor and software developer. His main areas of interest are digital photogrammetry, navigation of unmanned platforms and unmanned systems, including aerial, surface, underwater. He conducts research in algorithms and methods to improve the quality of spatial measurements...
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Synthesis and Cholinesterase Inhibitory Activity of N-Phosphorylated /N-Tiophosphorylated Tacrine
PublicationNovel phosphorus and thiophosphorus tacrine derivatives were designed, synthesized and their biological activity and molecular modeling was investigated as a new potential anti-Alzheimer's disease (AD) agents. All new synthesized compound exhibited lower toxicity against neuroblastoma cell line (SH-SY5Y) in comparison with tacrine. Two analogues in the series, 7 and 9, demonstrated lack of cytotoxicity against hepatocellular cells...
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Olgun Aydin Dr
PeopleOlgun Aydin finished his PhD by publishing a thesis about Deep Neural Networks. He works as a Senior Data Scientist in PwC Poland, gives lectures in Gdansk University of Technology in Poland and member of WhyR? Foundation. Olgun is a very big fan of R and author of the book called “R Web Scraping Quick Start Guide” , two video courses are called “Deep Dive into Statistical Modelling using R” and “Applied Machine Learning and Deep...
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In silico assessment and sonochemical synthesis of 2-alkynyl 3-chloropyrazines as prospective ligands for SARS-CoV-2
PublicationThe recent global pandemic caused by COVID-19 has triggered an intense effort worldwide towards the development of an effective cure for this disease. In our effort we have explored the 2-alkynyl substituted 3-chloropyrazine framework as a potential template for the design of molecules for this purpose. Our strategy was supported by the in silico studies of representative compounds to assess their binding affinities via docking...
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Numerical analysis of open channel steady gradually varied flow using the simplified saint-venant equations
PublicationFor one-dimensional open-channel flow modeling, the energy equation is usually used. There exist numerous approaches using the energy equation for open-channel flow computations, which resulted in the development of several very efficient methods for solving this problem applied to channel networks. However, the dynamic equation can be used for this purpose as well. This paper introduces a method for solving a system of non-linear...
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Correlated Particle Motion and THz Spectral Response of Supercritical Water
PublicationMolecular dynamics simulations of supercritical water reveal distinctly different distance-dependent modulations of dipolar response and correlations in particle motion compared to ambient conditions. The strongly perturbed H-bond network of water at supercritical conditions allows for considerable translationaland rotational freedom of individual molecules. These changes give rise to substantially different infrared spectra and...
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Sztuczne sieci neuronowe oraz metoda wektorów wspierających w bankowych systemach informatycznych
PublicationW artykule zaprezentowano wybrane metod sztucznej inteligencji do zwiększania efektywności bankowych systemów informatycznych. Wykorzystanie metody wektorów wspierających czy sztucznych sieci neuronowych w połączeniu z nowoczesną technologią mikroprocesorową umożliwia znaczący wzrost konkurencyjności banku poprzez dodanie nowych funkcjonalności. W rezultacie możliwe jest także złagodzenie skutków kryzysu finansowego.
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Controlling the size and morphology of precipitated calcite particles by the selection of solvent composition
PublicationCalcium carbonate particles were obtained in the reaction of calcium hydroxide with carbon dioxide at 65°C. Initial Ca(OH)2 suspensions were prepared in pure water and aqueous solutions of ethylene glycol or glycerol of the concentration range up to 20% (vol.). The course of reaction was monitored by conductivity measurements. Precipitated solids were analyzed by FTIR, XRD, SEM and the particles size distribution was determined...
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Rheology of liquid crystalline polymers
PublicationLiquid crystallinity was invented in the 19th century. It was sometimes called the fourth state of matter because of the ability of macromolecules to generate liquid crystal phases. The main classification divided liquid crystalline polymers (LCPs) into lyotropic and thermotropic types. Interpretation of the rheological behavior of LCP is more complicated than for other polymers. Ordinary polymers are characterized by a normal...
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A Method for Optimising the Blade Profile in Kaplan Turbine
PublicationThis paper introduces a method of blade profile optimisation for Kaplan-type turbines, based on modelling the interaction between rotor and stator blades. Rotor and stator blade geometry is described mathematically by means of a midline curve and thickness distribution. Genetic algorithms are then used to find a global optimum that minimises the loss coefficient. This allows for variety of possible blade shapes and configurations....
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AUTOMATED NEGOTIATIONS OVER COLLABORATION PROTOCOL AGREEMENTS
PublicationThe dissertation focuses on the augmentation of proactive document - agents with built-in intelligence to recognize execution context provided by devices visited during a business process, and to reach collaboration agreement despite conflicting requirements. The proposed solution, based on intelligent bargaining using neural networks to improve simple multi-issue negotiation between the document and thedevice, requires practically...
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Knowledge representation of motor activity of patients with Parkinson’s disease
PublicationAn approach to the knowledge representation extraction from biomedical signals analysis concerning motor activity of Parkinson disease patients is proposed in this paper. This is done utilizing accelerometers attached to their body as well as exploiting video image of their hand movements. Experiments are carried out employing artificial neural networks and support vector machine to the recognition of characteristic motor activity...
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Selection of Features for Multimodal Vocalic Segments Classification
PublicationEnglish speech recognition experiments are presented employing both: audio signal and Facial Motion Capture (FMC) recordings. The principal aim of the study was to evaluate the influence of feature vector dimension reduction for the accuracy of vocalic segments classification employing neural networks. Several parameter reduction strategies were adopted, namely: Extremely Randomized Trees, Principal Component Analysis and Recursive...
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BIG DATA SIGNIFICANCE IN REMOTE MEDICAL DIAGNOSTICS BASED ON DEEP LEARNING TECHNIQUES
PublicationIn this paper we discuss the evaluation of neural networks in accordance with medical image classification and analysis. We also summarize the existing databases with images which could be used for training deep models that can be later utilized in remote home-based health care systems. In particular, we propose methods for remote video-based estimation of patient vital signs and other health-related parameters. Additionally, potential...
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Właściwości mechaniczne tworzywa PET - przegląd literatury
PublicationThe article describes the influance of the microstructure and environment conditions on the mechanical properties of PET material. From the microskopic point of view, mechanical and thermal properties of PET material have the biggest influance on orientation and crystallization processes of material. From the macroskopic point of view mechanical properties can be described by parameters derived from strees-strain mechanical answers...
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Wiktoria Wojnicz dr hab. inż.
PeopleDSc in Mechanics (in the field of Biomechanics) - Lodz Univeristy of Technology, 2019 PhD in Mechanics (in the field of Biomechanics) - Lodz Univeristy of Technology, 2009 (with distinction) List of papers (2009 - ) Wojnicz W., Wittbrodt E., Analysis of muscles' behaviour. Part I. The computational model of muscle. Acta of Bioengineering and Biomechanics, Vol. 11, No.4, 2009, p. 15-21 Wojnicz W., Wittbrodt E., Analysis of...