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Search results for: MOLECULAR MODELING,MOLECULES,NEURAL NETWORKS,SOLVENTS,VISCOSITY
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Optoelectronic system for monitoring of thin diamond layers growth
PublicationDevelopment of the optoelectronic system for monitoring of diamond/DLC (Diamond-Like-Carbon) thin films growth during mu PA ECR CVD (Microwave Plasma Assisted Electron Cyclotron Resonance Chemical Vapour Deposition) process is described. The multi-point Optical Emission Spectroscopy (OES) and Raman spectroscopy were employed as non-invasive optoelectronic tools. Dissociation of H-2 molecules, excitation and ionization of hydrogen...
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Hydration of Simple Model Peptides in Aqueous Osmolyte Solutions
PublicationThe biology and chemistry of proteins and peptides are inextricably linked with water as the solvent. The reason for the high stability of some proteins or uncontrolled aggregation of others may be hidden in the properties of their hydration water. In this study, we investigated the effect of stabilizing osmolyte–TMAO (trimethylamine N-oxide) and destabilizing osmolyte–urea on hydration shells of two short peptides, NAGMA (N-acetyl-glycine-methylamide)...
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Self-assembly of secondary aryl amides in cocrystals with perfluoroaryl coformers: structural analysis and synthon preferences
PublicationCooperation of aryl⋯perfluoroaryl stacking interactions and hydrogen bonds was utilized in the construction of six novel cocrystals of aromatic cis-amides with pentafluorobenzoic acid (pfba) and pentafluorophenol (pfp). They were obtained by crystallization from solution and structurally characterized. In four instances, the components form heterotetrameric motifs, in which amide:amide homodimer interacts symmetrically on two sides...
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Visualizing spatially decomposed intermolecular correlations in the infrared spectra of aprotic liquids
PublicationInfrared (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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Interplay of hydrogen bonding and aryl-perfluoroaryl interactions in construction of supramolecular aggregates
PublicationThe stacking between aryl and perfluoroaryl units is an important class of the aromatic – aromatic interactions that has attracted rapidly growing interest in recent years. Continuing interest of our group in this subject it had been prepared three new complexes of pentafluorobenzoic acid with benzyl alcohol, 4-methylbenzyl alcohol and 4-tert-butylbenzyl alcohol and in the next step investigated their self-assembly modes by...
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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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Properties of water in the region between a tubulin dimer and a single motor head of kinesin
PublicationA kinesin is a molecular motor that can perform movement on a microtubule track in a stepping-like manner. This motion is connected with processes of association and dissociation of kinesin and tubulin. Water is an important participant in these kinds of molecular interactions. This is why we have decided to investigate the dynamical and structural properties of water in the region between the kinesin catalytic domain and the tubulin...
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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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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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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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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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A Computational Analysis of the Proton Affinity and the Hydration of TEMPO and Its Piperidine Analogs
PublicationThe study investigated the impact of protonation and hydration on the geometry of nitroxide radicals using B3LYP and M06-2X methods. Results indicated that TEMPO exhibited the highest proton affinity in comparison to TEMPOL and TEMPONE. Two pathways contribute to hydrated protonated molecules. TEMPO shows lower first enthalpies of hydration (ΔH1-M), indicating stronger H-bonding interactions, while TEMPONE shows higher values,...
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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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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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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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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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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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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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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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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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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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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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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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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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An ANN-Based Method for On-Load Tap Changer Control in LV Networks with a Large Share of Photovoltaics—Comparative Analysis
PublicationThe paper proposes a new local method of controlling the on-load tap changer (OLTC) of a transformer to mitigate negative voltage phenomena in low-voltage (LV) networks with a high penetration of photovoltaic (PV) installations. The essence of the method is the use of the load compensation (LC) function with settings determined via artificial neural network (ANN) algorithms. The proposed method was compared with other selected...
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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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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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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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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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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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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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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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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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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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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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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...