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We consider one of the problems of transport modelling — searching the equilibrium distribution of traffic flows in the network. We use the classic Beckman’s model to describe time costs and flow distribution in the network represented by directed graph. Meanwhile agents’ behavior is not completely rational, what is described by the introduction of Markov logit dynamics: any driver selects a route randomly according to the Gibbs’ distribution taking into account current time costs on the edges of the graph. Thus, the problem is reduced to searching of the stationary distribution for this dynamics which is a stochastic Nash – Wardrope equilibrium in the corresponding population congestion game in the transport network. Since the game is potential, this problem is equivalent to the problem of minimization of some functional over flows distribution. The stochasticity is reflected in the appearance of the entropy regularization, in contrast to non-stochastic case. The dual problem is constructed to obtain a solution of the optimization problem. The universal primal-dual gradient method is applied. A major specificity of this method lies in an adaptive adjustment to the local smoothness of the problem, what is most important in case of the complex structure of the objective function and an inability to obtain a prior smoothness bound with acceptable accuracy. Such a situation occurs in the considered problem since the properties of the function strongly depend on the transport graph, on which we do not impose strong restrictions. The article describes the algorithm including the numerical differentiation for calculation of the objective function value and gradient. In addition, the paper represents a theoretical estimate of time complexity of the algorithm and the results of numerical experiments conducted on a small American town.

The study of the structural characteristics of composites and nanostructures is of fundamental importance in materials science. Theoretical and numerical modeling and simulation of the mechanical properties of nanostructures is the main tool that allows for complex studies that are difficult to conduct only experimentally. One example of nanostructures considered in this work are carbon nanotubes (CNTs), which have good thermal and electrical properties, as well as low density and high Young’s modulus, making them the most suitable reinforcement element for composites, for potential applications in aerospace, automotive, metallurgical and biomedical industries. In this review, we reviewed the modeling methods, mechanical properties, and applications of CNT-reinforced metal matrix composites. Some modeling methods applicable in the study of composites with polymer and metal matrices are also considered. Methods such as the gradient descent method, the Monte Carlo method, methods of molecular statics and molecular dynamics are considered. Molecular dynamics simulations have been shown to be excellent for creating various composite material systems and studying the properties of metal matrix composites reinforced with carbon nanomaterials under various conditions. This paper briefly presents the most commonly used potentials that describe the interactions of composite modeling systems. The correct choice of interaction potentials between parts of composites directly affects the description of the phenomenon being studied. The dependence of the mechanical properties of composites on the volume fraction of the diameter, orientation, and number of CNTs is detailed and discussed. It has been shown that the volume fraction of carbon nanotubes has a significant effect on the tensile strength and Young’s modulus. The CNT diameter has a greater impact on the tensile strength than on the elastic modulus. An example of works is also given in which the effect of CNT length on the mechanical properties of composites is studied. In conclusion, we offer perspectives on the direction of development of molecular dynamics modeling in relation to metal matrix composites reinforced with carbon nanomaterials.

The paper presents a mathematical model that describes the process of obtaining biogas from livestock waste. This model describes the processes occurring in a biogas plant for mesophilic and thermophilic media, as well as for continuous and periodic modes of substrate inflow. The values of the coefficients of this model found earlier for the periodic mode, obtained by solving the problem of model identification from experimental data using a genetic algorithm, are given.

For the model of methanogenesis, an optimal control problem is formulated in the form of a Lagrange problem, whose criterial functionality is the output of biogas over a certain period of time. The controlling parameter of the task is the rate of substrate entry into the biogas plant. An algorithm for solving this problem is proposed, based on the numerical implementation of the Pontryagin maximum principle. In this case, a hybrid genetic algorithm with an additional search in the vicinity of the best solution using the method of conjugate gradients was used as an optimization method. This numerical method for solving an optimal control problem is universal and applicable to a wide class of mathematical models.

In the course of the study, various modes of submission of the substrate to the digesters, temperature environments and types of raw materials were analyzed. It is shown that the rate of biogas production in the continuous feed mode is 1.4–1.9 times higher in the mesophilic medium (1.9–3.2 in the thermophilic medium) than in the periodic mode over the period of complete fermentation, which is associated with a higher feed rate of the substrate and a greater concentration of nutrients in the substrate. However, the yield of biogas during the period of complete fermentation with a periodic mode is twice as high as the output over the period of a complete change of the substrate in the methane tank at a continuous mode, which means incomplete processing of the substrate in the second case. The rate of biogas formation for a thermophilic medium in continuous mode and the optimal rate of supply of raw materials is three times higher than for a mesophilic medium. Comparison of biogas output for various types of raw materials shows that the highest biogas output is observed for waste poultry farms, the least — for cattle farms waste, which is associated with the nutrient content in a unit of substrate of each type.

The two significant geometric parameters are proposed that affect the physical quantities interpolation in the smoothed particle hydrodynamics method (SPH). They are: the smoothing coefficient which the particle size and the smoothing radius are connecting and the volume coefficient which determine correctly the particle mass for a given particles distribution in the medium.

In paper proposes a technique for these parameters influence assessing on the SPH method interpolations accuracy when the hydrostatic problem solving. The analytical functions of the relative error for the density and pressure gradient in the medium are introduced for the accuracy estimate. The relative error functions are dependent on the smoothing factor and the volume factor. Designating a specific interpolation form in SPH method allows the differential form of the relative error functions to the algebraic polynomial form converting. The root of this polynomial gives the smoothing coefficient values that provide the minimum interpolation error for an assigned volume coefficient.

In this work, the derivation and analysis of density and pressure gradient relative errors functions on a sample of popular nuclei with different smoothing radius was carried out. There is no common the smoothing coefficient value for all the considered kernels that provides the minimum error for both SPH interpolations. The nuclei representatives with different smoothing radius are identified which make it possible the smallest errors of SPH interpolations to provide when the hydrostatic problem solving. As well, certain kernels with different smoothing radius was determined which correct interpolation do not allow provide when the hydrostatic problem solving by the SPH method.

In this paper, we develop a new first-order method for composite nonconvex minimization problems with simple constraints and inexact oracle. The objective function is given as a sum of «hard», possibly nonconvex part, and «simple» convex part. Informally speaking, oracle inexactness means that, for the «hard» part, at any point we can approximately calculate the value of the function and construct a quadratic function, which approximately bounds this function from above. We give several examples of such inexactness: smooth nonconvex functions with inexact H¨older-continuous gradient, functions given by the auxiliary uniformly concave maximization problem, which can be solved only approximately. For the introduced class of problems, we propose a gradient-type method, which allows one to use a different proximal setup to adapt to the geometry of the feasible set, adaptively chooses controlled oracle error, allows for inexact proximal mapping. We provide a convergence rate for our method in terms of the norm of generalized gradient mapping and show that, in the case of an inexact Hölder-continuous gradient, our method is universal with respect to Hölder parameters of the problem. Finally, in a particular case, we show that the small value of the norm of generalized gradient mapping at a point means that a necessary condition of local minimum approximately holds at that point.

This article reviews both historical achievements and modern results in the field of Markov Decision Process (MDP) and convex optimization. This review is the first attempt to cover the field of reinforcement learning in Russian in the context of convex optimization. The fundamental Bellman equation and the criteria of optimality of policy — strategies based on it, which make decisions based on the known state of the environment at the moment, are considered. The main iterative algorithms of policy optimization based on the solution of the Bellman equations are also considered. An important section of this article was the consideration of an alternative to the $Q$-learning approach — the method of direct maximization of the agent’s average reward for the chosen strategy from interaction with the environment. Thus, the solution of this convex optimization problem can be represented as a linear programming problem. The paper demonstrates how the convex optimization apparatus is used to solve the problem of Reinforcement Learning (RL). In particular, it is shown how the concept of strong duality allows us to naturally modify the formulation of the RL problem, showing the equivalence between maximizing the agent’s reward and finding his optimal strategy. The paper also discusses the complexity of MDP optimization with respect to the number of state–action–reward triples obtained as a result of interaction with the environment. The optimal limits of the MDP solution complexity are presented in the case of an ergodic process with an infinite horizon, as well as in the case of a non-stationary process with a finite horizon, which can be restarted several times in a row or immediately run in parallel in several threads. The review also reviews the latest results on reducing the gap between the lower and upper estimates of the complexity of MDP optimization with average remuneration (Averaged MDP, AMDP). In conclusion, the real-valued parametrization of agent policy and a class of gradient optimization methods through maximizing the $Q$-function of value are considered. In particular, a special class of MDPs with restrictions on the value of policy (Constrained Markov Decision Process, CMDP) is presented, for which a general direct-dual approach to optimization with strong duality is proposed.

Inhibitors of histone deacetylases (HDACi) have considered as a promising class of drugs for the treatment of cancers because of their effects on cell growth, differentiation, and apoptosis. Angiogenesis play an important role in the growth of most solid tumors and the progression of metastasis. The vascular endothelial growth factor (VEGF) is a key angiogenic agent, which is secreted by malignant tumors, which induces the proliferation and the migration of vascular endothelial cells. Currently, the most promising strategy in the fight against cancer is the creation of hybrid drugs that simultaneously act on several physiological targets. In this work, a series of hybrids bearing N-phenylquinazolin-4-amine and hydroxamic acid moieties were studied as dual VEGFR-2/HDAC inhibitors using simplex representation of the molecular structure and Support Vector Machine (SVM). The total sample of 42 compounds was divided into training and test sets. Five-fold cross-validation (5-fold) was used for internal validation. Satisfactory quantitative structure—activity relationship (QSAR) models were constructed (R²_test = 0.64–0.87) for inhibitors of HDAC, VEGFR-2 and human breast cancer cell line MCF-7. The interpretation of the obtained QSAR models was carried out. The coordinated effect of different molecular fragments on the increase of antitumor activity of the studied compounds was estimated. Among the substituents of the N-phenyl fragment, the positive contribution of para bromine for all three types of activity can be distinguished. The results of the interpretation were used for molecular design of potential dual VEGFR-2/HDAC inhibitors. For comparative QSAR research we used physicochemical descriptors calculated by the program HYBOT, the method of Random Forest (RF), and on-line version of the expert system OCHEM (https://ochem.eu). In the modeling of OCHEM PyDescriptor descriptors and extreme gradient boosting was chosen. In addition, the models obtained with the help of the expert system OCHEM were used for virtual screening of 300 compounds to select promising VEGFR-2/HDAC inhibitors for further synthesis and testing.

In this paper we propose high-order (tensor) methods for two types of saddle point problems. Firstly, we consider the classic min-max saddle point problem. Secondly, we consider the search for a stationary point of the saddle point problem objective by its gradient norm minimization. Obviously, the stationary point does not always coincide with the optimal point. However, if we have a linear optimization problem with linear constraints, the algorithm for gradient norm minimization becomes useful. In this case we can reconstruct the solution of the optimization problem of a primal function from the solution of gradient norm minimization of dual function. In this paper we consider both types of problems with no constraints. Additionally, we assume that the objective function is $\mu$-strongly convex by the first argument, $\mu$-strongly concave by the second argument, and that the $p$-th derivative of the objective is Lipschitz-continous.

For min-max problems we propose two algorithms. Since we consider strongly convex a strongly concave problem, the first algorithm uses the existing tensor method for regular convex concave saddle point problems and accelerates it with the restarts technique. The complexity of such an algorithm is linear. If we additionally assume that our objective is first and second order Lipschitz, we can improve its performance even more. To do this, we can switch to another existing algorithm in its area of quadratic convergence. Thus, we get the second algorithm, which has a global linear convergence rate and a local quadratic convergence rate.

Finally, in convex optimization there exists a special methodology to solve gradient norm minimization problems by tensor methods. Its main idea is to use existing (near-)optimal algorithms inside a special framework. I want to emphasize that inside this framework we do not necessarily need the assumptions of strong convexity, because we can regularize the convex objective in a special way to make it strongly convex. In our article we transfer this framework on convex-concave objective functions and use it with our aforementioned algorithm with a global linear convergence and a local quadratic convergence rate.

Since the saddle point problem is a particular case of the monotone variation inequality problem, the proposed methods will also work in solving strongly monotone variational inequality problems.

Certifying a transport airplane for the flights under icing conditions in Russia was carried out within the framework of the requirements of Annex С to the AP-25 Aviation Rules. In force since 2023 to replace AP-25 the new Russian certification document “Airworthiness Standards” (NLG-25) proposes the introduction of Appendix O. A feature of Appendix O is the need to carry out calculations in conditions of high liquid water content and with large water drops (500 microns or more). With such parameters of the dispersed flow, such physical processes as the disruption and splashing of a water film when large drops enter it become decisive. The flow of a dispersed medium under such conditions is essentially polydisperse. This paper describes the modifications of the IceVision technique implemented on the basis of the FlowVision software package for the ice accretion calculations within the framework of Appendix O.

The main difference between the IceVision method and the known approaches is the use of the Volume of fluid (VOF) technology to the shape of ice changes tracking. The external flow around the aircraft is calculated simultaneously with the growth of ice and its heating. Ice is explicitly incorporated in the computational domain; the heat transfer equation is solved in it. Unlike the Lagrangian approaches, the Euler computational grid is not completely rebuilt in the IceVision technique: only the cells containing the contact surface are changed.

The IceVision 2.0 version accounts for stripping the film, as well as bouncing and splashing of falling drops at the surfaces of the aircraft and ice. The diameter of secondary droplets is calculated using known empirical correlations. The speed of the water film flow over the surface is determined taking into account the action of aerodynamic forces, gravity, hydrostatic pressure gradient and surface tension force. The result of taking into account surface tension is the effect of contraction of the film, which leads to the formation of water flows in the form of rivulets and ice deposits in the form of comb-like growths. An energy balance relation is fulfilled on the ice surface that takes into account the energy of falling drops, heat exchange between ice and air, the heat of crystallization, evaporation, sublimation and condensation. The paper presents the results of solving benchmark and model problems, demonstrating the effectiveness of the IceVision technique and the reliability of the obtained results.

In this article we consider min-min type of problems or minimization by two groups of variables. In some way it is similar to classic min-max saddle point problem. Although, saddle point problems are usually more difficult in some way. Min-min problems may occur in case if some groups of variables in convex optimization have different dimensions or if these groups have different domains. Such problem structure gives us an ability to split the main task to subproblems, and allows to tackle it with mixed oracles. However existing articles on this topic cover only zeroth and first order oracles, in our work we consider high-order tensor methods to solve inner problem and fast gradient method to solve outer problem.

We assume, that outer problem is constrained to some convex compact set, and for the inner problem we consider both unconstrained case and being constrained to some convex compact set. By definition, tensor methods use high-order derivatives, so the time per single iteration of the method depends a lot on the dimensionality of the problem it solves. Therefore, we suggest, that the dimension of the inner problem variable is not greater than 1000. Additionally, we need some specific assumptions to be able to use mixed oracles. Firstly, we assume, that the objective is convex in both groups of variables and its gradient by both variables is Lipschitz continuous. Secondly, we assume the inner problem is strongly convex and its gradient is Lipschitz continuous. Also, since we are going to use tensor methods for inner problem, we need it to be p-th order Lipschitz continuous ($p > 1$). Finally, we assume strong convexity of the outer problem to be able to use fast gradient method for strongly convex functions.

We need to emphasize, that we use superfast tensor method to tackle inner subproblem in unconstrained case. And when we solve inner problem on compact set, we use accelerated high-order composite proximal method.

Additionally, in the end of the article we compare the theoretical complexity of obtained methods with regular gradient method, which solves the mentioned problem as regular convex optimization problem and doesn’t take into account its structure (Remarks 1 and 2).