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In this paper we consider the structure of site percolation models on three-dimensional square lattices with various shapes of (1,π)-neighborhood. For these models, are proposed iso- and anisotropic modifications of the invasion percolation algorithm with (1,0)- and (1,π)-neighborhoods. All the above algorithms are special cases of the anisotropic invasion percolation algorithm on the n-dimensional lattice with a (1,π)-neighborhood. This algorithm is the basis for the package SPSL, released under GNU GPL-3 using the free programming language R.

The proteins of the Major Histocompatibility Complex (MHC) play a key role in the functioning of the adaptive immune system, and the identification of peptides that bind to them is an important step in the development of vaccines and understanding the mechanisms of autoimmune diseases. Today, there are a number of methods for predicting the binding of a particular MHC allele to a peptide. One of the best such methods is NetMHCpan-4.0, which is based on an ensemble of artificial neural networks. This paper presents a methodology for qualitatively improving the underlying neural network underlying NetMHCpan-4.0. The proposed method uses the ensemble construction technique and adds as input an estimate of the Potts model taken from static mechanics, which is a generalization of the Ising model. In the general case, the model reflects the interaction of spins in the crystal lattice. Within the framework of the proposed method, the model is used to better represent the physical nature of the interaction of proteins included in the complex. To assess the interaction of the MHC + peptide complex, we use a two-dimensional Potts model with 20 states (corresponding to basic amino acids). Solving the inverse problem using data on experimentally confirmed interacting pairs, we obtain the values of the parameters of the Potts model, which we then use to evaluate a new pair of MHC + peptide, and supplement this value with the input data of the neural network. This approach, combined with the ensemble construction technique, allows for improved prediction accuracy, in terms of the positive predictive value (PPV) metric, compared to the baseline model.

In this article we propose a new approach to the analysis of econometric industry parameters for the industry consolidation level. The research is based on the simple industry automatic control model. The state of the industry is measured by quarterly obtained econometric parameters from each industry’s company provided by the tax control regulator. An approach to analysis of the industry, which does not provide for tracking the economy of each company, but explores the parameters of the set of all companies as a whole, is proposed. Quarterly obtained econometric parameters from each industry’s company are Income, Quantity of employers, Taxes, and Income from Software Licenses. The ABC analysis method was modified by ABCD analysis (D — companies with zero-level impact to industry metrics) and used to make the results obtained for different indicators comparable. Pareto charts were formed for the set of econometric indicators.

To estimate the industry monopolization, the Herfindahl – Hirschman index was calculated for the most sensitive companies metrics. Using the HHI approach, it was proved that COVID-19 does not lead to changes in the monopolization of the Russian IT industry.

As the most visually obvious approach to the industry visualization, scattering diagrams in combination with the Pareto graph colors were proposed. The affect of the accreditation procedure is clearly observed by scattering diagram in combination with red/black dots for accredited and nonaccredited companies respectively.

The last reported result is the proposal to use the Licenses End-to-End Product Identification as the market structure control instrument. It is the basis to avoid the multiple accounting of the licenses reselling within the chain of software distribution.

The results of research could be the basis for future IT industry analysis and simulation on the agent based approach.

Metal hydrides are an interesting class of chemical compounds that can reversibly bind a large amount of hydrogen and are, therefore, of interest for energy applications. Understanding the factors affecting the kinetics of hydride formation and decomposition is especially important. Features of the material, experimental setup and conditions affect the mathematical description of the processes, which can undergo significant changes during the processing of experimental data. The article proposes a general approach to numerical modeling of the formation and decomposition of metal hydrides and solving inverse problems of estimating material parameters from measurement data. The models are divided into two classes: diffusive ones, that take into account the gradient of hydrogen concentration in the metal lattice, and models with fast diffusion. The former are more complex and take the form of non-classical boundary value problems of parabolic type. A rather general approach to the grid solution of such problems is described. The second ones are solved relatively simply, but can change greatly when model assumptions change. Our experience in processing experimental data shows that a flexible software tool is needed; a tool that allows, on the one hand, building models from standard blocks, freely changing them if necessary, and, on the other hand, avoiding the implementation of routine algorithms. It also should be adapted for high-performance systems of different paradigms. These conditions are satisfied by the HIMICOS library presented in the paper, which has been tested on a large number of experimental data. It allows simulating the kinetics of formation and decomposition of metal hydrides, as well as related tasks, at three levels of abstraction. At the low level, the user defines the interface procedures, such as calculating the time layer based on the previous layer or the entire history, calculating the observed value and the independent variable from the task variables, comparing the curve with the reference. Special algorithms can be used for solving quite general parabolic-type boundary value problems with free boundaries and with various quasilinear (i.e., linear with respect to the derivative only) boundary conditions, as well as calculating the distance between the curves in different metric spaces and with different normalization. This is the middle level of abstraction. At the high level, it is enough to choose a ready tested model for a particular material and modify it in relation to the experimental conditions.

The rheological behavior of aqueous suspensions based on nanoscale silicon dioxide particles strongly depends on the dynamic viscosity, which affects directly the use of nanofluids. The purpose of this work is to develop and validate models for predicting dynamic viscosity from independent input parameters: silicon dioxide concentration SiO₂, pH acidity, and shear rate $\gamma$. The influence of the suspension composition on its dynamic viscosity is analyzed. Groups of suspensions with statistically homogeneous composition have been identified, within which the interchangeability of compositions is possible. It is shown that at low shear rates, the rheological properties of suspensions differ significantly from those obtained at higher speeds. Significant positive correlations of the dynamic viscosity of the suspension with SiO₂ concentration and pH acidity were established, and negative correlations with the shear rate $\gamma$. Regression models with regularization of the dependence of the dynamic viscosity $\eta$ on the concentrations of SiO₂, NaOH, H₃PO₄, surfactant (surfactant), EDA (ethylenediamine), shear rate γ were constructed. For more accurate prediction of dynamic viscosity, the models using algorithms of neural network technologies and machine learning (MLP multilayer perceptron, RBF radial basis function network, SVM support vector method, RF random forest method) were trained. The effectiveness of the constructed models was evaluated using various statistical metrics, including the average absolute approximation error (MAE), the average quadratic error (MSE), the coefficient of determination $R^2$, and the average percentage of absolute relative deviation (AARD%). The RF model proved to be the best model in the training and test samples. The contribution of each component to the constructed model is determined. It is shown that the concentration of SiO₂ has the greatest influence on the dynamic viscosity, followed by pH acidity and shear rate γ. The accuracy of the proposed models is compared to the accuracy of models previously published. The results confirm that the developed models can be considered as a practical tool for studying the behavior of nanofluids, which use aqueous suspensions based on nanoscale particles of silicon dioxide.

The problem is constructing the differences that arise on ${\mathrm{\LaTeX}}$ documents editing. Each document is represented as a parse tree whose nodes are called tokens. The smallest possible text representation of the document that does not change the syntax tree is constructed. All of the text is splitted into fragments whose boundaries correspond to tokens. A map of the initial text fragment sequence to the similar sequence of the edited document corresponding to the minimum distance is built with Hirschberg algorithm A map of text characters corresponding to the text fragment sequences map is cunstructed. Tokens, that chars are all deleted, or all inserted, or all not changed, are selected in the parse trees. The map for the trees formed with other tokens is built using Zhang–Shasha algorithm.

Analysis of regional economic indicators plays a crucial role in management and development planning, with Gross Regional Product (GRP) serving as one of the key indicators of economic activity. The application of artificial intelligence, including neural network technologies, enables significant improvements in the accuracy and reliability of forecasts of economic processes. This study compares three neural network algorithm models for predicting the GRP of a typical region of the Russian Federation — the Udmurt Republic — based on time series data from 2000 to 2023. The selected models include a neural network with the Bat Algorithm (BA-LSTM), a neural network model based on backpropagation error optimized with a Genetic Algorithm (GA-BPNN), and a neural network model of Elman optimized using the Particle Swarm Optimization algorithm (PSO-Elman). The research involved stages of neural network modeling such as data preprocessing, training model, and comparative analysis based on accuracy and forecast quality metrics. This approach allows for evaluating the advantages and limitations of each model in the context of GRP forecasting, as well as identifying the most promising directions for further research. The utilization of modern neural network methods opens new opportunities for automating regional economic analysis and improving the quality of forecast assessments, which is especially relevant when data are limited and for rapid decision-making. The study uses factors such as the amount of production capital, the average annual number of labor resources, the share of high-tech and knowledge-intensive industries in GRP, and an inflation indicator as input data for predicting GRP. The high accuracy of the predictions achieved by including these factors in the neural network models confirms the strong correlation between these factors and GRP. The results demonstrate the exceptional accuracy of the BA-LSTM neural network model on validation data: the coefficient of determination was 0.82, and the mean absolute percentage error was 4.19%. The high performance and reliability of this model confirm its capacity to predict effectively the dynamics of the GRP. During the forecast period up to 2030, the Udmurt Republic is expected to experience an annual increase in Gross Regional Product (GRP) of +4.6% in current prices or +2.5% in comparable 2023 prices. By 2030, the GRP is projected to reach 1264.5 billion rubles.

Acute respiratory infections are a major public health concern because they are the leading cause of illness and death in many countries. Therefore, there is great interest in developing models and methods capable of modeling the spread of these infections within communities, with the aim of controlling outbreaks and preventing their spread. Agent-based models (ABM) are one of the most important tools in epidemiological research for modeling epidemic dynamics in realistic populations, but they face significant challenges in terms of computational complexity in their operation and calibration of epidemiological data, as parameter estimation typically requires repeated simulations across large parameter spaces to determine plausible values for key epidemiological parameters. This paper addresses the problem of alleviating computational constraints in the inverse problem of calibrating an ABM model for simulating the spread of respiratory infections in Saint Petersburg. The paper proposes the application of machine learning surrogate to link epidemic trajectories to underlying epidemiological parameters, enabling them to quickly infer parameter estimates from observed epidemic data. This is done by formulating the task of calibrating ABMs against epidemiological data as a supervised learning problem, where sequences extracted from epidemiological trajectories are associated with underlying epidemiological parameters. The research was based on evaluating the performance of attention-based sequence modeling, probabilistic deep learning, and distributional regression for inferring parameter estimates from truncated sequences of epidemic trajectories. Experimental evaluations have demonstrated the effectiveness of this approach and its practical and straightforward application. The results also indicated the superiority of attention-based sequence modeling, as it showed more consistent performance across metrics and horizons in accurate parameter estimation and credible uncertainty quantification. Distributional regression modeling also showed good performance with specific strengths in point accuracy while probabilistic deep learning performed poorly, especially at longer input horizons.

This work is devoted to the analysis of conformational changes in tubulin dimers and tetramers, in particular, the assessment of the bending of microtubule protofilaments. Three recently exploited approaches for estimating the bend of tubulin protofilaments are reviewed: (1) measurement of the angle between the vector passing through the H7 helices in $\alpha$ and $\beta$ tubulin monomers in the straight structure and the same vector in the curved structure of tubulin; (2) measurement of the angle between the vector, connecting the centers of mass of the subunit and the associated GTP nucleotide, and the vector, connecting the centers of mass of the same nucleotide and the adjacent tubulin subunit; (3) measurement of the three rotation angles of the bent tubulin subunit relative to the straight subunit. Quantitative estimates of the angles calculated at the intra- and inter-dimer interfaces of tubulin in published crystal structures, calculated in accordance with the three metrics, are presented. Intra-dimer angles of tubulin in one structure, measured by the method (3), as well as measurements by this method of the intra-dimer angles in different structures, were more similar, which indicates a lower sensitivity of the method to local changes in tubulin conformation and characterizes the method as more robust. Measuring the angle of curvature between H7-helices (method 1) produces somewhat underestimated values of the curvature per dimer. Method (2), while at first glance generating the bending angle values, consistent the with estimates of curved protofilaments from cryoelectron microscopy, significantly overestimates the angles in the straight structures. For the structures of tubulin tetramers in complex with the stathmin protein, the bending angles calculated with all three metrics varied quite significantly for the first and second dimers (up to 20% or more), which indicates the sensitivity of all metrics to slight variations in the conformation of tubulin dimers within these complexes. A detailed description of the procedures for measuring the bending of tubulin protofilaments, as well as identifying the advantages and disadvantages of various metrics, will increase the reproducibility and clarity of the analysis of tubulin structures in the future, as well as it will hopefully make it easier to compare the results obtained by various scientific groups.

In this paper, we test the performance of some modern stochastic optimization methods and practices with respect to the digital pre-distortion problem, which is a valuable part of processing signal on base stations providing wireless communication. In the first part of our study, we focus on the search for the best performing method and its proper modifications. In the second part, we propose the new, quasi-online, testing framework that allows us to fit our modeling results with the behavior of real-life DPD prototype, retest some selected of practices considered in the previous section and approve the advantages of the method appearing to be the best under real-life conditions. For the used model, the maximum achieved improvement in depth is 7% in the standard regime and 5% in the online regime (metric itself is of logarithmic scale). We also achieve a halving of the working time preserving 3% and 6% improvement in depth for the standard and online regime, respectively. All comparisons are made to the Adam method, which was highlighted as the best stochastic method for DPD problem in [Pasechnyuk et al., 2021], and to the Adamax method, which is the best in the proposed online regime.