Search results for: MOLECULAR MODELING,MOLECULES,NEURAL NETWORKS,SOLVENTS,VISCOSITY
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Elastic scattering of electrons by water: An ab initio study
PublicationIn this work we devise a theoretical and computational method to compute the elastic scattering of electrons from a non-spherical potential, such as in the case of molecules and molecular aggregates. Its main feature is represented by the ability of calculating accurate wave functions for continuum states of polycentric systems via the solution of the Lippmann-Schwinger equation, including both the correlation effects and multi-scattering...
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Deep Learning-Based LOS and NLOS Identification in Wireless Body Area Networks
PublicationIn this article, the usage of deep learning (DL) in ultra-wideband (UWB) Wireless Body Area Networks (WBANs) is presented. The developed approach, using channel impulse response, allows higher efficiency in identifying the direct visibility conditions between nodes in off-body communication with comparison to the methods described in the literature. The effectiveness of the proposed deep feedforward neural network was checked on...
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Monitoring the gas turbine start-up phase on the platform using a hierarchical model based on Multi-Layer Perceptron networks
PublicationVery often, the operation of diagnostic systems is related to the evaluation of process functionality, where the diagnostics is carried out using reference models prepared on the basis of the process description in the nominal state. The main goal of the work is to develop a hierarchical gas turbine reference model for the estimation of start-up parameters based on multi-layer perceptron neural networks. A functional decomposition...
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Zastosowanie sieci neuronowych do detekcji impulsów o znanym kształcie w obecności silnego szumu i trendu
PublicationDetekcja impulsów w odebranym sygnale radiowym, zwłaszcza w obecności silnego szumu oraz trendu, jest trudnym zadaniem. Artykuł przedstawia propozycje rozwiązań wykorzystujących sieci neuronowe do detekcji impulsów o znanym kształcie w obecności silnego szumu i trendu. Na potrzeby realizacji tego zadania zaproponowano dwie architektury. W pracy przedstawiono wyniki badań wpływu kształtu impulsu, mocy zakłóceń szumowych oraz trendu...
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Intermolecular Interactions of Edaravone in Aqueous Solutions of Ethaline and Glyceline Inferred from Experiments and Quantum Chemistry Computations
PublicationEdaravone, acting as a cerebral protective agent, is administered to treat acute brain infarction. Its poor solubility is addressed here by means of optimizing the composition of the aqueous choline chloride (ChCl)-based eutectic solvents prepared with ethylene glycol (EG) or glycerol (GL) in the three different designed solvents compositions. The slurry method was used for spectroscopic solubility determination in temperatures...
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Musical Instrument Identification Using Deep Learning Approach
PublicationThe work aims to propose a novel approach for automatically identifying all instruments present in an audio excerpt using sets of individual convolutional neural networks (CNNs) per tested instrument. The paper starts with a review of tasks related to musical instrument identification. It focuses on tasks performed, input type, algorithms employed, and metrics used. The paper starts with the background presentation, i.e., metadata...
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Machine Learning and Deep Learning Methods for Fast and Accurate Assessment of Transthoracic Echocardiogram Image Quality
PublicationHigh-quality echocardiogram images are the cornerstone of accurate and reliable measurements of the heart. Therefore, this study aimed to develop, validate and compare machine learning and deep learning algorithms for accurate and automated assessment of transthoracic echocardiogram image quality. In total, 4090 single-frame two-dimensional transthoracic echocardiogram...
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Study of Statistical Text Representation Methods for Performance Improvement of a Hierarchical Attention Network
PublicationTo effectively process textual data, many approaches have been proposed to create text representations. The transformation of a text into a form of numbers that can be computed using computers is crucial for further applications in downstream tasks such as document classification, document summarization, and so forth. In our work, we study the quality of text representations using statistical methods and compare them to approaches...
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Encapsulation of an anticancer drug Isatin inside a host nano-vehicle SWCNT: a molecular dynamics simulation
PublicationThe use of carbon nanotubes as anticancer drug delivery cargo systems is a promising modality as they are able to perforate cellular membranes and transport the carried therapeutic molecules into the cellular components. Our work describes the encapsulation process of a common anticancer drug, Isatin (1H-indole-2,3-dione) as a guest molecule, in a capped single-walled carbon nanotube (SWCNT) host with chirality of (10,10). The...
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Optical Spectroscopic Studies of Tetrahydrofuran Fragmentation Induced by Collisions with Dihydrogen Cations
PublicationCollisions of dihydrogen cations with tetrahydrofuran molecules have been studied. Luminescence spectra and the emission functions of the excited products at projectile energies ranging from 8 to 1000 eV have been measured using collision-induced emission spectroscopy. The recorded spectra are dominated by the atomic lines of the hydrogen Balmer series, whose intensities decrease more quickly than derived by the quantum-theoretical...
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Low-energy interactions related to atmospheric and extreme conditions
PublicationThis Topical Issue, entitled “Low-Energy Interactions Related to Atmospheric and Extreme Conditions”, showcases a collection of eighteen articles that reported recent theoretical and experimental findings pertaining to the following topics: – low-energy interactions of charged particles (electrons [1–7], protons [8], positrons [9]), and photons [10] with atoms and molecules of biological [1–4,7,8], astrochemical [10], industrial,...
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Coordination polymers and molecular structures among complexes of mercury(II) halides with selected 1-benzoylthioureas
PublicationSix new 1-benzoyl-3-phenylthiourea and 1-benzoyl-3-(2-methylphenyl)thiourea complexes of mercury( II) were obtained in the reactions of the ligands with HgX2 in methanol (X = Cl, Br, I). Their structures, determined by single-crystal X-ray diffraction analysis, exhibit different stoichiometries and molecular organization. Coordination centers adopt more or less distorted tetrahedral geometry (five structures) or distorted trigonal...
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Localization and Orientation of Xanthophylls in a Lipid Bilayer
PublicationXanthophylls (polar carotenoids) play diverse biological roles, among which are modulation of the physical properties of lipid membranes and protection of biomembranes against oxidative damage. Molecular mechanisms underlying these functions are intimately related to the localization and orientation of xanthophyll molecules in lipid membranes. In the present work, we address the problem of localization and orientation of two xanthophylls...
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AUTOMATYCZNA KLASYFIKACJA MOWY PATOLOGICZNEJ
PublicationAplikacja przedstawiona w niniejszym rozdziale służy do automatycznego wykrywania mowy patologicznej na podstawie bazy nagrań. W pierwszej kolejności przedstawiono założenia leżące u podstaw przeprowadzonych badan wraz z wyborem bazy mowy patologicznej. Zaprezentowano również zastosowane algorytmy oraz cechy sygnału mowy, które pozwalają odróżnić mowę niezaburzoną od mowy patologicznej. Wytrenowane sieci neuronowe zostały następnie...
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Synteza, struktura chemiczna i właściwości bezizocyjanianowych poliuretanów otrzymywanych z wykorzystaniem CO2 oraz surowców pochodzenia naturalnego.
PublicationZ uwagi na wciąż rosnącą świadomość proekologiczną, politykę zrównoważonego rozwoju, a także nurt zielonej chemii wiodącym trendem w przemyśle tworzyw sztucznych jest poszukiwanie alternatywnych metod otrzymywania materiałów polimerowych. Komercyjnie poliuretany otrzymywane są w wyniku reakcji poliaddycji di- lub poliizocyjanianów z poliolami i małocząsteczkowymi przedłużaczami łańcucha. Z uwagi na niekorzystne właściwości diizocyjanianów,...
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Numerical Modelling for Prediction of Compression Index from Soil Index Properties in Jimma town, Ethiopia
PublicationIn this study, correlations are developed to predict compression index (Cc) from index parameters so that one can be able to model Jimma soils with compression index using simple laboratory tests. Undisturbed and disturbed soil samples from twelve different locations in Jimma town were collected. Laboratory tests like specific gravity, grain size analysis, Atterberg limit, and one-dimensional consolidation test for a total of twenty-four...
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Neural Architecture Search for Skin Lesion Classification
PublicationDeep 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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Artificial intelligence support for disease detection in wireless capsule endoscopy images of human large bowel
PublicationIn the work the chosen algorithms of disease recognition in endoscopy images were described and compared for theirs efficiency. The algorithms were estimated with regard to utility for application in computer system's support for digestive system's diagnostics. Estimations were achieved in an advanced testing environment, which was built with use of the large collection of endoscopy movies received from Medical University in Gdańsk....
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Efficiency comparison of selected endoscopic video analysis algorithms
PublicationIn the paper, selected image analysis algorithms were examined and compared in the task of identifying informative frames, blurry frames, colorectal cancer and healthy tissue on endoscopic videos. In order to standardize the tests, the algorithms were modified by removing from them parts responsible for the classification, and replacing them with Support Vector Machines and Artificial Neural Networks. The tests were performed in...
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Collective citizens' behavior modelling with support of the Internet of Things and Big Data
PublicationIn this paper, collective human behaviors are modelled by a development of Big Data mining related to the Internet of Things. Some studies under MapReduce architectures have been carried out to improve an efficiency of Big Data mining. Intelligent agents in data mining have been analyzed for smart city systems, as well as data mining has been described by genetic programming. Furthermore, artificial neural networks have been discussed...
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Special techniques and future perspectives: Simultaneous macro- and micro-electrode recordings
PublicationThere are many approaches to studying the inner workings of the brain and its highly interconnected circuits. One can look at the global activity in different brain structures using non-invasive technologies like positron emission tomography (PET) or functional magnetic resonance imaging (fMRI), which measure physiological changes, e.g. in the glucose uptake or blood flow. These can be very effectively used to localize active patches...
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Interplay between Aryl···Perfluoroaryl and Hydrogen Bonding Interactions in Cocrystals of Pentafluorophenol with Molecules of Trigonal Symmetry
PublicationCocrystals of seven star-shaped triaryl compounds with pentafluorophenol (pfp) were prepared and structurally characterized by the single-crystal X-ray diffraction method. Cocrystallization of pfp with planar (or almost planar) compounds gave six 3:1 molecular complexes with well-defined layered structures. The layers are composed of alternating pfp3 trimers, linked by hydrogen bonding, and triaryl molecules held together in planes...
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Application of Multivariate Adaptive Regression Splines (MARSplines) for Predicting Hansen Solubility Parameters Based on 1D and 2D Molecular Descriptors Computed from SMILES String
PublicationA new method of Hansen solubility parameters (HSPs) prediction was developed by combining the multivariate adaptive regression splines (MARSplines) methodology with a simple multivariable regression involving 1D and 2D PaDEL molecular descriptors. In order to adopt the MARSplines approach to QSPR/QSAR problems, several optimization procedures were proposed and tested. The effectiveness of the obtained models was checked via standard...
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Development of a tropical disease diagnosis system using artificial neural network and GIS
PublicationExpert systems for diagnosis of tropical diseases have been developed and implemented for over a decade with varying degrees of success. While the recent introduction of artificial neural networks has helped to improve the diagnosis accuracy of such systems, this aspect is still negatively affected by the number of supported diseases. A large number of supported diseases usually corresponds to a high number of overlapping symptoms,...
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Unraveling Energy Transfer and Fluorescence Quenching Dynamics in Biomolecular Complexes: A Comprehensive Study of Imiquimod-Rifampicin Interaction.
PublicationIn nature, numerous biomolecules are implicated in charge transfer (CT) and energy transfer (ET) mechanisms crucial for fundamental processes such as photosynthesis. Unveiling these mechanisms is pertinent to multiple disciplines including chemistry, engineering and biochemistry. This letter presents a study involving two molecules forming a model system with efficient ET properties. Specifically, their complex exhibits dark quenching...
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Inner-shell fragmentation of molecules into neutral fragments in high-Rydberg states induced by soft X-ray excitation with pulsed-field ionization
PublicationIn the present communication, we will show the results of measurements probing the production of neutral high-Rydberg fragments at the K edges of the molecules containing oxygen and nitrogen atoms. The experiments were performed at the Gas Phase beamline of the Elettra synchrotron radiation laboratory (Trieste, Italy), exploiting a combined soft X-ray excitation with pulsed-field ionization and ion time-of-flight (TOF) spectrometry...
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Deep Eutectic Solvents as Agents for Improving the Solubility of Edaravone: Experimental and Theoretical Considerations
PublicationIn this study, both practical and theoretical aspects of the solubility of edaravone (EDA) in Deep Eutectic Solvents (DESs) were considered. The solubility of edaravone in some media, including water, can be limited, which creates the need for new efficient and environmentally safe solvents. The solubility of EDA was measured spectrophotometrically and the complex intermolecular interactions within the systems were studied with...
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Deep Eutectic Solvents as Agents for Improving the Solubility of Edaravone: Experimental and Theoretical Considerations
PublicationIn this study, both practical and theoretical aspects of the solubility of edaravone (EDA) in Deep Eutectic Solvents (DESs) were considered. The solubility of edaravone in some media, including water, can be limited, which creates the need for new efficient and environmentally safe solvents. The solubility of EDA was measured spectrophotometrically and the complex intermolecular interactions within the systems were studied with...
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Unveiling the electron-induced ionization cross sections and fragmentation mechanisms of 3,4-dihydro-2H-pyran
PublicationThe interactions of electrons with molecular systems under various conditions are essential to interdisciplinary research fields extending over the fundamental and applied sciences. In particular, investigating electron-induced ionization and dissociation of molecules may shed light on the radiation damage to living cells, the physicochemical processes in interstellar environments, and reaction mechanisms occurring in combustion...
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Statistical Method for Analysis of Interactions Between Chosen Protein and Chondroitin Sulfate in an Aqueous Environment
PublicationWe present the statistical method to study the interaction between a chosen protein and another molecule (e.g., both being components of lubricin found in synovial fluid) in a water environment. The research is performed on the example of univariate time series of chosen features of the dynamics of mucin, which interact with chondroitin sulfate (4 and 6) in four different saline solutions. Our statistical approach is based on recurrence...
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Rengel Cane Sia Doctoral Candidate
PeopleI'm Rengel, born and raised in the Philippines. As an undergraduate I did kinetic modeling on Copper-catalyzed atom transfer radical addition (ATRA). Then I was inspired to do both theoretical and experimental studies, which led me to propose my master's thesis on Synthesis, Computational, Electrochemical, and Photoconductivity Studies on Naphthalene and its derivatives. This led to a master's degree in Chemistry in the Mindanao...
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Evaluation of Facial Pulse Signals Using Deep Neural Net Models
PublicationThe reliable measurement of the pulse rate using remote photoplethysmography (PPG) is very important for many medical applications. In this paper we present how deep neural networks (DNNs) models can be used in the problem of PPG signal classification and pulse rate estimation. In particular, we show that the DNN-based classification results correspond to parameters describing the PPG signals (e.g. peak energy in the frequency...
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Using deep learning to increase accuracy of gaze controlled prosthetic arm
PublicationThis paper presents how neural networks can be utilized to improve the accuracy of reach and grab functionality of hybrid prosthetic arm with eye tracing interface. The LSTM based Autoencoder was introduced to overcome the problem of lack of accuracy of the gaze tracking modality in this hybrid interface. The gaze based interaction strongly depends on the eye tracking hardware. In this paper it was presented how the overall the...
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Deep learning approach on surface EEG based Brain Computer Interface
PublicationIn this work we analysed the application of con-volutional neural networks in motor imagery classification for the Brain Computer Interface (BCI) purposes. To increase the accuracy of classification we proposed the solution that combines the Common Spatial Pattern (CSP) with convolutional network (ConvNet). The electroencephalography (EEG) is one of the modalities we try to use for controlling the prosthetic arm. Therefor in this...
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Shape Optimisation of Kaplan Turbine Blades Using Genetic Algorithms
PublicationThis monograph is a comprehensive guide to a method of blade profile optimisation for Kaplan-type turbines. This method is based on modelling the interaction between rotor and stator blades. Additionally, the shape of the draft tube is investigated. The influence of the periodic boundary condition vs. full geometry is also discussed. Evolutionary algorithms (EA) are used as an optimisation method together with artificial neural...
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ANN for human pose estimation in low resolution depth images
PublicationThe paper presents an approach to localize human body joints in 3D coordinates based on a single low resolution depth image. First a framework to generate a database of 80k realistic depth images from a 3D body model is described. Then data preprocessing and normalization procedure, and DNN and MLP artificial neural networks architectures and training are presented. The robustness against camera distance and image noise is analysed....
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Comparison of selected electroencephalographic signal classification methods
PublicationA variety of methods exists for electroencephalographic (EEG) signals classification. In this paper, we briefly review selected methods developed for such a purpose. First, a short description of the EEG signal characteristics is shown. Then, a comparison between the selected EEG signal classification methods, based on the overview of research studies on this topic, is presented. Examples of methods included in the study are: Artificial...
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Photofragmentation of tetrahydrofuran molecules in the vacuum-ultraviolet region via superexcited states studied by fluorescence spectroscopy
PublicationPhotofragmentation of tetrahydrofuran molecules in the vacuum-ultraviolet region, producing excited atomic and molecular fragments, has been studied over the energy range 14-68 eV using photon-induced fluorescence spectroscopy. Excited hydrogen atoms H(n), n = 3-11, have been detected by observation of the Hα to Hı lines of the Balmer series. The diatomic CH(A2Δ), CH(B2Σ-) and C2(d3Πg) fragments, which are excited to low vibrational...
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Development of Safirinium dyes for new applications: fluorescent staining of bacteria, human kidney cells, and the horny layer of the epidermis
PublicationLow-molecular synthetic fluorophores are convenient tools in bioimaging applications. Several derivatives of Safirinium dyes as well as their reactive N-hydroxysuccinimide (NHS) esters bearing diverse substituents were synthesized and evaluated experimentally in terms of their lipophilicity by means of reverse-phase and immobilized artificial membrane high-performance liquid chromatography. Subsequently, the selected compounds...
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Physical crosslinking of hyaluronic acid in the presence of phospholipids in an aqueous nano-environment
PublicationHyaluronic acid and phospholipids are two components in the synovial joint cavity that contribute to joint lubrication synergistically. Molecular dynamics simulations were performed and hydrogen bonds in hyaluronic acid were analyzed to identify specific sites that are responsible for its physical cross-linking. Two molecular masses of hyaluronic acid, 10 kDa and 160 kDa, were considered. We use molecular dynamics simulations and...
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Inteligentne systemy agentowe w systemach zdalnego nauczania
PublicationW pracy omówiono inteligentne systemy agentowe w systemach zdalnego nauczania. Po krótkim przedstawieniu ewolucji systemów zdalnego nauczania i ich wybranych zastosowań, scharakteryzowano inteligentne agenty edukacyjne. Omówiono wykorzystanie programowania genetycznego oraz algorytmów neuro-ewolucyjnych do implementacji oprogramowania tej klasy. Ponadto, nawiązano do modelu Map-Reduce, który efektywnie wspiera architekturę nowoczesnego...
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Composite 2D Material-Based Pervaporation Membranes for Liquid Separation: A Review
PublicationToday, chemistry and nanotechnology cover molecular separations in liquid and gas states by aiding in the design of new nano-sized materials. In this regard, the synthesis and application of two-dimensional (2D) nanomaterials are current fields of research in which structurally defined 2D materials are being used in membrane separation either in self-standing membranes or composites with polymer phases. For instance, pervaporation...
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Poprawa jakości klasyfikacji głębokich sieci neuronowych poprzez optymalizację ich struktury i dwuetapowy proces uczenia
PublicationW pracy doktorskiej podjęto problem realizacji algorytmów głębokiego uczenia w warunkach deficytu danych uczących. Głównym celem było opracowanie podejścia optymalizującego strukturę sieci neuronowej oraz zastosowanie uczeniu dwuetapowym, w celu uzyskania mniejszych struktur, zachowując przy tym dokładności. Proponowane rozwiązania poddano testom na zadaniu klasyfikacji znamion skórnych na znamiona złośliwe i łagodne. W pierwszym...
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Structural and dynamic properties of water within the solvation layer around various conformations of the glycine-based polypeptide
PublicationSeveral conformations of the solvated glycine-based polypeptides were investigated using molecular dynamics simulations. Some properties of water in the neighbouring space around these molecules were investigated. It was found, that water forms a well-defined layer - the first solvation shell - around the peptide molecule, and thickness of this layer is independent of the peptide structure, and it equals to approximately 0.28 nm....
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Molecular basis of the osmolyte effect on protein stability: a lesson from the mechanical unfolding of lysozyme
PublicationOsmolytes are a class of small organic molecules that shift the protein folding equilibrium. For this reason, they are accumulated by organisms under environmental stress, and find applications in biotechnology where proteins need to be stabilized or dissolved. However, despite years of research, debate continues over the exact mechanisms underpinning the stabilizing and denaturing effect of osmolytes. Here, we simulated the mechanical...
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Are stabilizing osmolytes preferentially excluded from the protein surface? FTIR and MD studies
PublicationInteractions between osmolytes and hen egg white lysozyme in aqueous solutions were studied by means of FTIR spectroscopy and molecular dynamics. A combination of difference spectra method and chemometric analysis of spectroscopic data was used to determine the number of osmolyte molecules interacting with the protein, and the preferential interaction coefficient in presented systems. Both osmolytes – L-proline and trimethylamine-N-oxide...
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A Model of Thermal Energy Storage According to the Convention of Bond Graphs (BG) and State Equations (SE)
PublicationThe main advantage of the use of the Bond Graphs method and State Equations for modeling energy systems with a complex structure (marine power plants, hybrid vehicles, etc.) is the ability to model the system components of different physical nature using identical theoretical basis. The paper presents a method of modeling thermal energy storage, which is in line with basic BG theory. Critical comments have been put forward concerning...
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Benchmarking Deep Neural Network Training Using Multi- and Many-Core Processors
PublicationIn the paper we provide thorough benchmarking of deep neural network (DNN) training on modern multi- and many-core Intel processors in order to assess performance differences for various deep learning as well as parallel computing parameters. We present performance of DNN training for Alexnet, Googlenet, Googlenet_v2 as well as Resnet_50 for various engines used by the deep learning framework, for various batch sizes. Furthermore,...
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Examining Classifiers Applied to Static Hand Gesture Recognition in Novel Sound Mixing System
PublicationThe main objective of the chapter is to present the methodology and results of examining various classifiers (Nearest Neighbor-like algorithm with non-nested generalization (NNge), Naive Bayes, C4.5 (J48), Random Tree, Random Forests, Artificial Neural Networks (Multilayer Perceptron), Support Vector Machine (SVM) used for static gesture recognition. A problem of effective gesture recognition is outlined in the context of the system...
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Music Mood Visualization Using Self-Organizing Maps
PublicationDue to an increasing amount of music being made available in digital form in the Internet, an automatic organization of music is sought. The paper presents an approach to graphical representation of mood of songs based on Self-Organizing Maps. Parameters describing mood of music are proposed and calculated and then analyzed employing correlation with mood dimensions based on the Multidimensional Scaling. A map is created in which...