Artificial intelligence in the modeling of chemical reactions kinetics

2020 ◽  
Vol 0 (0) ◽  
Author(s):  
Maciej Staszak
Keyword(s):  
Artificial Intelligence ◽  
Chemical Processes ◽  
Rate Equations ◽  
Network Systems ◽  
Current State ◽  
Wide Range ◽  
Kinetics Of ◽  
Fast Evolution ◽  
Selection Of

AbstractThe work presents a selection of recent papers in the field of modeling chemical kinetics by the use of artificial intelligence methods. Due to the fact that kinetics of the chemical reaction is the key element of industrial reactor design and analysis, the work is focused on the presentation of the quality of modeling, the assembly of neural network systems and methods of training required to achieve acceptable results. The work covers a wide range of classes of chemical processes and modeling approaches presented by several authors. Because of the fact that the methods of neural networks training require huge amounts of data, many approaches proposed are intrinsically based on classical kinetics modeling like Monte Carlo methods, quantum ab initio models or classical Arrhenius-like approaches using mass balance rate equations. The work does not fully exhaust the area of artificial intelligence because of its very broad scope and very fast evolution, which has been greatly accelerated recently. However, it is a contribution to describing the current state of science in this field.

COMBINATORIAL POLYNOMIALLY COMPUTABLE CHARACTERISTICS OF SUBSTITUTIONS AND THEIR PROPERTIES

2020 ◽  
Vol 7 (2) ◽  
pp. 34-41
Author(s):  
VLADIMIR NIKONOV ◽  
◽  
ANTON ZOBOV ◽  
Keyword(s):  
Mathematical Expectation ◽  
Point Of View ◽  
Small Range ◽  
Computational Point ◽  
Wide Range ◽  
Bijective Function ◽  
The Difference ◽  
Element Base ◽  
Selection Of

The construction and selection of a suitable bijective function, that is, substitution, is now becoming an important applied task, particularly for building block encryption systems. Many articles have suggested using different approaches to determining the quality of substitution, but most of them are highly computationally complex. The solution of this problem will significantly expand the range of methods for constructing and analyzing scheme in information protection systems. The purpose of research is to find easily measurable characteristics of substitutions, allowing to evaluate their quality, and also measures of the proximity of a particular substitutions to a random one, or its distance from it. For this purpose, several characteristics were proposed in this work: difference and polynomial, and their mathematical expectation was found, as well as variance for the difference characteristic. This allows us to make a conclusion about its quality by comparing the result of calculating the characteristic for a particular substitution with the calculated mathematical expectation. From a computational point of view, the thesises of the article are of exceptional interest due to the simplicity of the algorithm for quantifying the quality of bijective function substitutions. By its nature, the operation of calculating the difference characteristic carries out a simple summation of integer terms in a fixed and small range. Such an operation, both in the modern and in the prospective element base, is embedded in the logic of a wide range of functional elements, especially when implementing computational actions in the optical range, or on other carriers related to the field of nanotechnology.

scholarly journals Combining experimental and simulation data of molecular processes via augmented Markov models

2017 ◽  
Vol 114 (31) ◽  
pp. 8265-8270 ◽  
Author(s):  
Simon Olsson ◽  
Hao Wu ◽  
Fabian Paul ◽  
Cecilia Clementi ◽  
Frank Noé
Keyword(s):  
Force Field ◽  
Structural Changes ◽  
Markov Models ◽  
Force Fields ◽  
Divide And Conquer ◽  
Simulation Data ◽  
Wide Range ◽  
Simulation And Experiment ◽  
Kinetics Of

Accurate mechanistic description of structural changes in biomolecules is an increasingly important topic in structural and chemical biology. Markov models have emerged as a powerful way to approximate the molecular kinetics of large biomolecules while keeping full structural resolution in a divide-and-conquer fashion. However, the accuracy of these models is limited by that of the force fields used to generate the underlying molecular dynamics (MD) simulation data. Whereas the quality of classical MD force fields has improved significantly in recent years, remaining errors in the Boltzmann weights are still on the order of a few kT, which may lead to significant discrepancies when comparing to experimentally measured rates or state populations. Here we take the view that simulations using a sufficiently good force-field sample conformations that are valid but have inaccurate weights, yet these weights may be made accurate by incorporating experimental data a posteriori. To do so, we propose augmented Markov models (AMMs), an approach that combines concepts from probability theory and information theory to consistently treat systematic force-field error and statistical errors in simulation and experiment. Our results demonstrate that AMMs can reconcile conflicting results for protein mechanisms obtained by different force fields and correct for a wide range of stationary and dynamical observables even when only equilibrium measurements are incorporated into the estimation process. This approach constitutes a unique avenue to combine experiment and computation into integrative models of biomolecular structure and dynamics.

CURRENT BEST PRACTICES AND BIOBANKING RECOMMENDATIONS

2019 ◽  
Vol 64 (12) ◽  
pp. 769-776 ◽  
Author(s):  
Y. V. Doludin ◽  
A. L. Borisova ◽  
M. S. Pokrovskaya ◽  
O. V. Stefanyuk ◽  
O. V. Sivakova ◽  
...  
Keyword(s):  
Best Practices ◽  
Preanalytical Phase ◽  
Wide Range ◽  
Research Problems ◽  
Processing And Storage ◽  
And Storage ◽  
Quality Of Research ◽  
Selection Of

The biobank is a structure established with the goal of long-term responsible storage of biological samples and the associated data for their further use in scientific and clinical research. The objectives of biobanking are the creation of unified recommendations on: the planning of premises and the selection of equipment for storage; development of management methods and staff training; standardization of methods for the collection, shipping, processing and storage of biomaterial of various origins, as well as methods for quality control and validation of the applied methods; creation and use of databases of information accompanying biospecimens. The lack of common standards for conducting the preanalytical phase has been the cause of low accuracy and poor reproducibility of research results. To date, a large number of guidelines and best practices have been published that provide an answer to a wide range of problems in organizing the biobanking process. The article provides an overview of the most famous biobanking guidelines that can be used to solve various research problems. Biobanking in Russia is actively developing. Since 1996 there is a work on the legislative regulation of biobanking activities, as a result of which a number of regulatory documents have been issued. An important stage in the development of biobanking in Russia was the establishment of the “National Association of Biobanks and Biobanking Specialists” (NASBio) in 2018, which included representatives of medical and research institutions, commercial firms, and qualified specialists in the field of biobanking. One of the key tasks of NASBio is the adaptation and implementation of the best biobanking practices in Russian research institutes and centers. The use of modern guidelines and best practices on biobanking will lead to an increase in the quality of research and publications.

scholarly journals Utilization of Unmanned Aerial Vehicle, Artificial Intelligence, and Remote Measurement Technology for Bridge Inspections

2020 ◽  
Vol 32 (6) ◽  
pp. 1244-1258
Author(s):  
Pang-jo Chun ◽  
Ji Dang ◽  
Shunsuke Hamasaki ◽  
Ryosuke Yajima ◽  
Toshihiro Kameda ◽  
...  
Keyword(s):  
Artificial Intelligence ◽  
Unmanned Aerial Vehicle ◽  
Measurement Technology ◽  
Remote Measurement ◽  
Bridge Inspection ◽  
Current State ◽  
Bridge Collapse ◽  
Bridge Inspections ◽  
Aerial Vehicle

In recent years, aging of bridges has become a growing concern, and the danger of bridge collapse is increasing. To appropriately maintain bridges, it is necessary to perform inspections to accurately understand their current state. Until now, bridge inspections have involved a visual inspection in which inspection personnel come close to the bridges to perform inspection and hammering tests to investigate abnormal noises by hammering the bridges with an inspection hammer. Meanwhile, as there are a large number of bridges (for example, 730,000 bridges in Japan), and many of these are constructed at elevated spots; the issue is that the visual inspections are laborious and require huge cost. Another issue is the wide disparity in the quality of visual inspections due to the experience, knowledge, and competence of inspectors. Accordingly, the authors are trying to resolve or ameliorate these issues using unmanned aerial vehicle (UAV) technology, artificial intelligence (AI) technology, and telecommunications technology. This is discussed first in this paper. Next, the authors discuss the future prospects of bridge inspection using robot technology such as a 3-D model of bridges. The goal of this paper is to show the areas in which deployment of the UAV, robots, telecommunications, and AI is beneficial and the requirements of these technologies.

scholarly journals Management of Potential Data on Websites for Communicating Research in Education Issue

2019 ◽  
Vol 9 (1) ◽  
pp. 3119-3122
Keyword(s):  
Web Sites ◽  
Wide Spectrum ◽  
Relevant Literature ◽  
The Internet ◽  
Current State ◽  
Large Numbers ◽  
Wide Range ◽  
Research In Education ◽  
State Of Research ◽  
Selection Of

This research is concentrated in the increasing of education issue studies using the management of potential data on Websites for Communicating Research in the field of Education. This research relates with several web sites, i.e: https://puspendik.kemdikbud.go.id/hasil-un/, and https://dapo.dikdasmen.kemdikbud.go.id/sekolah/ Furthermore, this research is also purposed in order to elucidate the potentials and challenges of internet data for education to demonstrate a selection of relevant literature so that a wide spectrum of topics can be reached. A part of this data represents a large and increasing part of everyday life which sometimes could not be measured. The data used are a timely data which are potentially following a factual process, moreover they typically involve large numbers of observations, and they allow for flexible conceptual forms and experimental settings. In this paper, the data that are gained will be managed such that some academic articles are produced. Some data at the Internet had successfully been applied to a very wide range of detecting education issues (e.g. spatial analysis for relation a number of male and female students and score of mathematics and foreign languages test), we review the current literature attempts to incorporate the Internet data into the mainstream of scholarly empirical research in our research and guide the reader through this Special Issue. We provide some insights and a brief overview of the current state of research.

scholarly journals INTEGRATION OF MODERN TECHNOLOGY FOR ARCHITECTURAL-BUILDING GLASS PRODUCTION

2021 ◽  
pp. 90-95
Author(s):  
Liudmyla Bragina ◽  
Serhiy Yaitsky ◽  
Dmytro Petrov ◽  
Olena Starolat
Keyword(s):  
Glass Production ◽  
Float Glass ◽  
Modern Technology ◽  
Technological Parameters ◽  
Current State ◽  
Operational Characteristics ◽  
Low Emission ◽  
Wide Range ◽  
Technological Methods

The current state of technologies for the production of glass products used in the architectural and construction industry, types of the energy-saving float-glasses and their role in the lighting quality of the buildings was analyzed. The relevance of the use of Low-E glass, in particular in the glass units, is shown. Innovative trends in the production of sheet architectural and construction float glass with the use of modern technologies and equipment, in particular, at PJSC "Lysychansk glass factory "Proletary ", considered. It is established that a significant disadvantage of more energy-efficient I-glasses, which have a wide range of color characteristics, is the insufficient mechanical strength of soft coatings applied by magnetron vacuum spraying. It is shown that the technology of manufacturing low-emission I-glasses with such coatings does not allow them to be hardened while maintaining all the necessary operating parameters. Physicochemical properties and operational characteristics of large-sized glasses with silver, sunscreen soft coating, laminated, flat and radial tempered glasses, as well as their areas of application are presented. The principles of strengthening soft magnetron coatings for low-emission Double Low-E glasses and composition, layer combinations and technological parameters of multilayer nanocoatings with a total thickness of up to 140 nm, which allows to harden I-glass with these coatings, investigated. The technological parameters of obtaining low-emission I-glasses with variable coatings, which regulate the spectral and operational indicators of these glassware according to the interstate standards GOST EN 673-2016 and GOST EN 410-2014, are analyzed. Technological methods of the sheet glass with low-emission coatings hardening by creating of the special compositions and optimizing magnetron sputtering processes optimizing, as well as the basic regularities of the arrangement of the film layers of the Si3N4 / NiCr / Si3N4 film for the heat treatment withstanding of the glasses in the R2O – RO – SiO2 system are considered. The principles of adjusting their spectral and mechanical characteristics depending on the concentration and ratio of the components of the thin-film nanolayer, which will contribute to the creation of a variation series of float glasses with the required level of reflection in the infrared spectrum, are proposed.

scholarly journals Quality of Human Resources in Europe Measured by Selected Indicators of Human Potential

2017 ◽  
Vol 20 (1) ◽  
pp. 60-76
Author(s):  
Slavomir Bucher
Keyword(s):  
Human Resources ◽  
Regional Differences ◽  
Spatial Differentiation ◽  
Human Potential ◽  
Regional Differentiation ◽  
Regression Analyses ◽  
Wide Range ◽  
Selection Of

The paper deals with regional differentiation of human resources and its determinants identified by selected indicators of human potential. The selection of correct and relevant indicators has a key role in the identification and measurement of human potential. The aim of the study is to outline causal and determinant relationship (the relation and the level of dependence) in the spatial differentiation of human resources in Europe and approaches to their interpretation. The main purpose of this paper is to analyze the link between human potential and quality or inequality of life and its effect on population from a demographic viewpoint. Methods of correlation and regression analyses were applied. A wide range of the most important and most often used human potential assessment indicators based on a basic systemic classification of human potential will also be presented. Although the first glance the quality of human resources situation in Europe might seem relatively compact, deeper analysis showed that there are quite significant regional differences. Our results show that set of specific condition a constant or moderately growing human capital may aggravate the consequences of population ageing rather than alleviate them. The important results of this study include recognition of the existence of several easily manageable methods and ways of measuring demographic and/or socio-economic solutions to the challenges posed by quality of human resources in Europe.

scholarly journals Correlation of Body Mass Index (BMI), initial neutralizing antibodies (nAb), ABO group and kinetics of nAb and anti-nucleocapsid (NP) SARS-CoV-2 antibodies in convalescent plasma (CCP) donors – A longitudinal study with proposals for better quality of CCP collections

2020 ◽  
Author(s):  
S Wendel ◽  
R Fontão-Wendel ◽  
R Fachini ◽  
G Candelaria ◽  
P Scuracchio ◽  
...  
Keyword(s):  
Neutralizing Antibodies ◽  
Nasopharyngeal Swab ◽  
Sample Collection ◽  
Simple Strategy ◽  
Kaplan Meier ◽  
Sequential Samples ◽  
Antibody Titers ◽  
Kinetics Of ◽  
Selection Of

AbstractIntroductionA cohort of COVID-19 convalescent volunteers allowed the study of neutralizing (nAb) and ligand antibodies kinetics by providing sequential samples during a median of 100 days after onset of disease.Material and MethodsA cohort of previously RT-PCR+ve (detected by nasopharyngeal swab during the acute phase), male convalescent patients, all with mild symptoms, were enrolled on serial blood sample collection for evaluation of longitudinal nAb titers and anti-nucleocapsid (NP) antibodies (IgM, IgG and IgA). Nabs were detected by a cytopathic effect-based virus neutralization test (CPE-based VNT), carried out with SARS-CoV-2 (GenBank: MT350282)ResultsA total of 78 male volunteers provided 316 samples, spanning a total of 4820 days of study. Although only 25% of donors kept nAb titers ≥160, after a median of 100 days after the onset of disease, there was a high probability of sustaining nAB titers ≥160 in volunteers whose initial nAb titer was ≥1280, weight ≥ 90kg or BMI classified as overweight or obese, evidenced by Kaplan-Meier estimates and Cox hazard regression. There was no correlation between ABO group, ABO antibody titers and persistent high nAb titers. High IgG anti-NP (S/CO ≥5.0) is a good surrogate for detecting nAB ≥160, defined by ROC curve (sensitivity = 90.5%; CI95% 84.5-94.7%)ConclusionSelection of CCP donors for multiple collections based on initial high nAb titers (≥1280) or overweight/obese (BMI) provides a simple strategy to achieve higher quality in CCP programs. High IgG anti-NP levels can also be used as surrogate markers for high nAb screening.

scholarly journals Advances in Analysis of Milk Proteases Activity at Surfaces and in a Volume by Acoustic Methods

Sensors ◽  
2020 ◽  
Vol 20 (19) ◽  
pp. 5594 ◽  
Author(s):  
Mark Dizon ◽  
Marek Tatarko ◽  
Tibor Hianik
Keyword(s):  
State Of The Art ◽  
Enzyme Reaction ◽  
Ultrasonic Spectroscopy ◽  
Basic Principles ◽  
Current State ◽  
Acoustic Methods ◽  
Milk Gelation ◽  
Kinetics Of ◽  
Increased Activity

This review is focused on the application of surface and volume-sensitive acoustic methods for the detection of milk proteases such as trypsin and plasmin. While trypsin is an important protein of human milk, plasmin is a protease that plays an important role in the quality of bovine, sheep and goat milks. The increased activity of plasmin can cause an extensive cleavage of β-casein and, thus, affect the milk gelation and taste. The basic principles of surface-sensitive acoustic methods, as well as high-resolution ultrasonic spectroscopy (HR-US), are presented. The current state-of-the-art examples of the application of acoustic sensors for protease detection in real time are discussed. The application of the HR-US method for studying the kinetics of the enzyme reaction is demonstrated. The sensitivity of the acoustics biosensors and HR-US methods for protease detection are compared.

A note on robotics and artificial intelligence in pharmacy

2021 ◽  
Vol 08 ◽  
Author(s):  
Sankha Bhattacharya
Keyword(s):  
Artificial Intelligence ◽  
Development Process ◽  
Pharmaceutical Companies ◽  
Drug Products ◽  
Drug Molecules ◽  
Wide Range ◽  
Organ Tissue ◽  
Technical Solutions ◽  
And Robotics

: Artificial intelligence and robotics are two of the hottest and most recent technologies to emerge from the world of science. There is tremendous potential for these technologies to solve a wide range of pharmaceutical problems, including the reduction of the enormous amounts of money and time invested in the drug discovery and development process, technical solutions related to the quality of drug products, and an increase in the demand for pharmaceuticals. Nanorobotics is a new subfield that has emerged from the field of robotics itself. This technique makes use of robots that are as small as nano- or micron-sized to diagnose diseases and deliver drugs to the targeted organ, tissue, or cell. These techniques, as well as their various applications in the pharmacy sector, are extensively discussed throughout this article. Internationally renowned pharmaceutical companies are collaborating with Artificial Intelligence behemoths in order to revolutionise the discovery and development process of potential drug molecules and to ensure the highest possible quality in their products.

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