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Self-organization of molecules on a solid surface is one of the promising directions for materials generation with unique magnetic, electrical, and optical properties. They can be widely used in fields such as electronics, optoelectronics, catalysis, and biology. However, the structure and physicochemical properties of adsorbed molecules are influenced by many parameters that must be taken into account when studying the self-organization of molecules. Therefore, the experimental study of such materials is expensive, and quite often it is difficult for various reasons. In such situations, it is advisable to use the mathematical modeling. One of the parameters in the considered adsorption systems is the multiparticle interaction, which is often not taken into account in simulations due to the complexity of the calculations. In this paper, we evaluated the influence of multiparticle interactions on the total energy of the system using the transfer-matrix method and the Materials Studio software package. The model of monocentric adsorption with nearest interactions on a triangular lattice was taken as the basis. Phase diagrams in the ground state were constructed and a number of thermodynamic characteristics (coverage $\theta$, entropy $S$, susceptibility $\xi$) were calculated at nonzero temperatures. The formation of all four ordered structures (lattice gas with $\theta=0$, $(\sqrt{3} \times \sqrt{3}) R30^{\circ}$ with $\theta = \frac{1}{3}$, $(\sqrt{3} \times \sqrt{3})R^{*}30^{\circ}$ with $\theta = \frac{2}{3}$ and densest phase with $\theta = 1$) in a system with only pairwise interactions, and the absence of the phase  $(\sqrt{3}\times \sqrt{3}) R30^\circ$ when only three-body interactions are taken into account, were found. Using the example of an atomistic model of the trimesic acid adsorption layer by quantum mechanical methods we determined that in such a system the contribution of multiparticle interactions is 11.44% of the pair interactions energy. There are only quantitative differences at such values. The transition region from the  $(\sqrt{3} \times \sqrt{3}) R^{*}30^\circ$ to the densest phase shifts to the right by 38.25% at $\frac{\varepsilon}{RT} = 4$ and to the left by 23.46% at $\frac{\varepsilon}{RT} = −2$.

A model of the behavior of the active neuron, which was the development of the model described in Shamis A.L. [Shamis, 2006], is designed. Proposed topology is locally connected matrix of the active neural network and the structure integration of information from different sources. An example of the script behavior robot controlled by this neural network is described. The results of experiments with the software implementation of a neural network are presented.

The method of the stochastic matrix spectrum analysis is used to build an indicator that allows to determine the subject of scientific texts without keywords usage. This matrix is a matrix of conditional probabilities of bigrams, built on the statistics of the alphabet characters in the text without spaces, numbers and punctuation marks. Scientific texts are classified according to the mutual arrangement of invariant subspaces of the matrix of conditional probabilities of pairs of letter combinations. The separation indicator is the value of the cosine of the angle between the right and left eigenvectors corresponding to the maximum and minimum eigenvalues. The computational algorithm uses a special representation of the dichotomy parameter, which is the integral of the square norm of the resolvent of the stochastic matrix of bigrams along the circumference of a given radius in the complex plane. The tendency of the integral to infinity testifies to the approximation of the integration circuit to the eigenvalue of the matrix. The paper presents the typical distribution of the indicator of identification of specialties. For statistical analysis were analyzed dissertations on the main 19 specialties without taking into account the classification within the specialty, 20 texts for the specialty. It was found that the empirical distributions of the cosine of the angle for the mathematical and Humanities specialties do not have a common domain, so they can be formally divided by the value of this indicator without errors. Although the body of texts was not particularly large, nevertheless, in the case of arbitrary selection of dissertations, the identification error at the level of 2 % seems to be a very good result compared to the methods based on semantic analysis. It was also found that it is possible to make a text pattern for each of the specialties in the form of a reference matrix of bigrams, in the vicinity of which in the norm of summable functions it is possible to accurately identify the theme of the written scientific work, without using keywords. The proposed method can be used as a comparative indicator of greater or lesser severity of the scientific text or as an indicator of compliance of the text to a certain scientific level.

Data hiding in digital images is a promising direction of cybersecurity. Digital steganography methods provide imperceptible transmission of secret data over an open communication channel. The information embedding efficiency depends on the embedding imperceptibility, capacity, and robustness. These quality criteria are mutually inverse, and the improvement of one indicator usually leads to the deterioration of the others. A balance between them can be achieved using metaheuristic optimization. Metaheuristics are a class of optimization algorithms that find an optimal, or close to an optimal solution for a variety of problems, including those that are difficult to formalize, by simulating various natural processes, for example, the evolution of species or the behavior of animals. In this study, we propose an approach to data hiding in the hybrid spatial-frequency domain of digital images based on metaheuristic optimization. Changing a block of image pixels according to some change matrix is considered as an embedding operation. We select the change matrix adaptively for each block using metaheuristic optimization algorithms. In this study, we compare the performance of three metaheuristics such as genetic algorithm, particle swarm optimization, and differential evolution to find the best change matrix. Experimental results showed that the proposed approach provides high imperceptibility of embedding, high capacity, and error-free extraction of embedded information. At the same time, storage of change matrices for each block is not required for further data extraction. This improves user experience and reduces the chance of an attacker discovering the steganographic attachment. Metaheuristics provided an increase in imperceptibility indicator, estimated by the PSNR metric, and the capacity of the previous algorithm for embedding information into the coefficients of the discrete cosine transform using the QIM method [Evsutin, Melman, Meshcheryakov, 2021] by 26.02% and 30.18%, respectively, for the genetic algorithm, 26.01% and 19.39% for particle swarm optimization, 27.30% and 28.73% for differential evolution.

Distributed saddle point problems (SPPs) have numerous applications in optimization, matrix games and machine learning. For example, the training of generated adversarial networks is represented as a min-max optimization problem, and training regularized linear models can be reformulated as an SPP as well. This paper studies distributed nonsmooth SPPs with Lipschitz-continuous objective functions. The objective function is represented as a sum of several components that are distributed between groups of computational nodes. The nodes, or agents, exchange information through some communication network that may be centralized or decentralized. A centralized network has a universal information aggregator (a server, or master node) that directly communicates to each of the agents and therefore can coordinate the optimization process. In a decentralized network, all the nodes are equal, the server node is not present, and each agent only communicates to its immediate neighbors.

We assume that each of the nodes locally holds its objective and can compute its value at given points, i. e. has access to zero-order oracle. Zero-order information is used when the gradient of the function is costly, not possible to compute or when the function is not differentiable. For example, in reinforcement learning one needs to generate a trajectory to evaluate the current policy. This policy evaluation process can be interpreted as the computation of the function value. We propose an approach that uses a smoothing technique, i. e., applies a first-order method to the smoothed version of the initial function. It can be shown that the stochastic gradient of the smoothed function can be viewed as a random two-point gradient approximation of the initial function. Smoothing approaches have been studied for distributed zero-order minimization, and our paper generalizes the smoothing technique on SPPs.

The paper proposes a set of fairly simple analysis algorithms that can be used to analyze a wide range of protein-protein interactions. In this work, we jointly use the methods of Brownian and molecular dynamics to describe the process of formation of a complex of plastocyanin and cytochrome f proteins in higher plants. In the diffusion-collision complex, two clusters of structures were revealed, the transition between which is possible with the preservation of the position of the center of mass of the molecules and is accompanied only by a rotation of plastocyanin by 134 degrees. The first and second clusters of structures of collisional complexes differ in that in the first cluster with a positively charged region near the small domain of cytochrome f, only the “lower” plastocyanin region contacts, while in the second cluster, both negatively charged regions. The “upper” negatively charged region of plastocyanin in the first cluster is in contact with the amino acid residue of lysine K122. When the final complex is formed, the plastocyanin molecule rotates by 69 degrees around an axis passing through both areas of electrostatic contact. With this rotation, water is displaced from the regions located near the cofactors of the molecules and formed by hydrophobic amino acid residues. This leads to the appearance of hydrophobic contacts, a decrease in the distance between the cofactors to a distance of less than 1.5 nm, and further stabilization of the complex in a position suitable for electron transfer. Characteristics such as contact matrices, rotation axes during the transition between states, and graphs of changes in the number of contacts during the modeling process make it possible to determine the key amino acid residues involved in the formation of the complex and to reveal the physicochemical mechanisms underlying this process.

The probabilistic topic model of a text document collection finds two matrices: a matrix of conditional probabilities of topics in documents and a matrix of conditional probabilities of words in topics. Each document is represented by a multiset of words also called the “bag of words”, thus assuming that the order of words is not important for revealing the latent topics of the document. Under this assumption, the problem is reduced to a low-rank non-negative matrix factorization governed by likelihood maximization. In general, this problem is ill-posed having an infinite set of solutions. In order to regularize the solution, a weighted sum of optimization criteria is added to the log-likelihood. When modeling large text collections, storing the first matrix seems to be impractical, since its size is proportional to the number of documents in the collection. At the same time, the topical vector representation (embedding) of documents is necessary for solving many text analysis tasks, such as information retrieval, clustering, classification, and summarization of texts. In practice, the topical embedding is calculated for a document “on-the-fly”, which may require dozens of iterations over all the words of the document. In this paper, we propose a way to calculate a topical embedding quickly, by one pass over document words. For this, an additional constraint is introduced into the model in the form of an equation, which calculates the first matrix from the second one in linear time. Although formally this constraint is not an optimization criterion, in fact it plays the role of a regularizer and can be used in combination with other regularizers within the additive regularization framework ARTM. Experiments on three text collections have shown that the proposed method improves the model in terms of sparseness, difference, logLift and coherence measures of topic quality. The open source libraries BigARTM and TopicNet were used for the experiments.

The problem of developing efficient numerical methods for non-convex (including non-smooth) problems is relevant due to their widespread use of such problems in applications. This paper is devoted to subgradient methods for minimizing Lipschitz $\mu$-weakly convex functions, which are not necessarily smooth. It is well known that subgradient methods have low convergence rates in high-dimensional spaces even for convex functions. However, if we consider a subclass of functions that satisfies sharp minimum condition and also use the Polyak step, we can guarantee a linear convergence rate of the subgradient method. In some cases, the values of the function or it’s subgradient may be available to the numerical method with some error. The accuracy of the solution provided by the numerical method depends on the magnitude of this error. In this paper, we investigate the behavior of the subgradient method with a Polyak step when inaccurate information about the objective function value or subgradient is used in iterations. We prove that with a specific choice of starting point, the subgradient method with some analogue of the Polyak step-size converges at a geometric progression rate on a class of $\mu$-weakly convex functions with a sharp minimum, provided that there is additive inaccuracy in the subgradient values. In the case when both the value of the function and the value of its subgradient at the current point are known with error, convergence to some neighborhood of the set of exact solutions is shown and the quality estimates of the output solution by the subgradient method with the corresponding analogue of the Polyak step are obtained. The article also proposes a subgradient method with a clipped step, and an assessment of the quality of the solution obtained by this method for the class of $\mu$-weakly convex functions with a sharp minimum is presented. Numerical experiments were conducted for the problem of low-rank matrix recovery. They showed that the efficiency of the studied algorithms may not depend on the accuracy of localization of the initial approximation within the required region, and the inaccuracy in the values of the function and subgradient may affect the number of iterations required to achieve an acceptable quality of the solution, but has almost no effect on the quality of the solution itself.

The problem of allocation of Steiner points in Euclidean Steiner Tree is considered. The cost of network is sum of building costs and cost of the information transportation. Euclidean Steiner tree problem in the form of topological network design is a good model of this problem.

The package MatLab has the way to solve the second part of this problem — allocate Steiner points under condition that the adjacency matrix is set. The method to get solution has been worked out. The Steiner tree is formed by means of solving of the sequence of "three points" Steiner