Design of N-11-Azaartemisinins Potentially Active against Plasmodium falciparum by Combined Molecular Electrostatic Potential, Ligand-Receptor Interaction and Models Built with Supervised Machine Learning Methods

N-11-azaartemisinins potentially active against Plasmodium falciparum are designed by combining molecular electrostatic potential (MEP), ligand-receptor interaction, and models built with supervised machine learning methods (PCA, HCA, KNN, SIMCA, and SDA). The optimization of molecular structures was performed using the B3LYP/6-31G* approach. MEP maps and ligand-receptor interactions were used to investigate key structural features required for biological activities and likely interactions between N-11-azaartemisinins and heme, respectively. The supervised machine learning methods allowed the separation of the investigated compounds into two classes: cha and cla, with the properties εLUMO+1 (one level above lowest unoccupied molecular orbital energy), d(C6-C5) (distance between C6 and C5 atoms in ligands), and TSA (total surface area) responsible for the classification. The insights extracted from the investigation developed and the chemical intuition enabled the design of sixteen new N-11-azaartemisinins (prediction set), moreover, models built with supervised machine learning methods were applied to this prediction set. The result of this application showed twelve new promising N-11-azaartemisinins for synthesis and biological evaluation.

Development of Fixture Layout Optimization for Thin-Walled Parts:A Review

An increasing number of researchers have researched fixture layout optimization for thin-walled part assembly during the past decades.However,few papers systematically review these researches.By analyzing existing literature,this paper summarizes the process of fixture layout optimization and the methods applied.The process of optimization is made up of optimization objective setting,assembly variation/deformation modeling,and fixture layout optimization.This paper makes a review of the fixture layout for thin-walled parts according to these three steps.First,two different kinds of optimization objectives are introduced.Researchers usually consider in-plane variations or out-of-plane deformations when designing objectives.Then,modeling methods for assembly variation and deformation are divided into two categories:Mechanism-based and data-based methods.Several common methods are discussed respectively.After that,optimization algorithms are reviewed systematically.There are two kinds of optimization algorithms:Traditional nonlinear programming and heuristic algorithms.Finally,discussions on the current situation are provided.The research direction of fixture layout optimization in the future is discussed from three aspects:Objective setting,improving modeling accuracy and optimization algorithms.Also,a new research point for fixture layout optimization is discussed.This paper systematically reviews the research on fixture layout optimization for thin-walled parts,and provides a reference for future research in this field.

Weighted Forwarding in Graph Convolution Networks for Recommendation Information Systems

Recommendation Information Systems(RIS)are pivotal in helping users in swiftly locating desired content from the vast amount of information available on the Internet.Graph Convolution Network(GCN)algorithms have been employed to implement the RIS efficiently.However,the GCN algorithm faces limitations in terms of performance enhancement owing to the due to the embedding value-vanishing problem that occurs during the learning process.To address this issue,we propose a Weighted Forwarding method using the GCN(WF-GCN)algorithm.The proposed method involves multiplying the embedding results with different weights for each hop layer during graph learning.By applying the WF-GCN algorithm,which adjusts weights for each hop layer before forwarding to the next,nodes with many neighbors achieve higher embedding values.This approach facilitates the learning of more hop layers within the GCN framework.The efficacy of the WF-GCN was demonstrated through its application to various datasets.In the MovieLens dataset,the implementation of WF-GCN in LightGCN resulted in significant performance improvements,with recall and NDCG increasing by up to+163.64%and+132.04%,respectively.Similarly,in the Last.FM dataset,LightGCN using WF-GCN enhanced with WF-GCN showed substantial improvements,with the recall and NDCG metrics rising by up to+174.40%and+169.95%,respectively.Furthermore,the application of WF-GCN to Self-supervised Graph Learning(SGL)and Simple Graph Contrastive Learning(SimGCL)also demonstrated notable enhancements in both recall and NDCG across these datasets.

Technical Analysis of Safety Monitoring and Evaluation of Existing Bridge Structures

Bridge structure safety monitoring and assessment has been a great concern for the government and the public,and bridge structure safety monitoring and assessment technology has also developed rapidly over the years.Its goal is to equip relevant organizations and professionals with a deep understanding of the principles and practical applications of these technologies.By doing so,it seeks to facilitate the effective implementation of safety monitoring and assessment practices in bridge management.Ultimately,the aim is to foster the constructive development of road and bridge construction and operational management at a broader level.

3-D Geological Modeling-Concept,Methods and Key Techniques

3-D geological modeling plays an increasingly important role in Petroleum Geology, Mining Geology and Engineering Geology. The complexity of geological conditions requires different modeling methods in different situations. This paper summarizes the general concept of geological modeling; compares the characteristics of borehole-based modeling, cross-section based modeling and multi- source interactive modeling; analyses key techniques in 3-D geological modeling; and highlights the main difficulties and directions of future studies.

Determination of dynamic capillary effect on two-phase flow in porous media: A perspective from various methods

The relationship between capillary pressure and saturation plays a critical role in the characterization of two-phase flow and transport in aquifers and oil reservoirs. This relationship is usually determined under the static condition, where capillary pressure is the only function of saturation. However,considerable experiments have suggested that the dependence of capillary pressure on desaturation rate is under the dynamic condition. Thus, a more general description of capillary pressure that includes dynamic capillary effect has been approved widely. A comprehensive understanding of the dynamic capillary effect is needed for the investigation of the two-phase flow in porous media by various methods. In general, dynamic capillary effect in porous media can be studied through the laboratory experiment, pore-to macro-scale modeling, and artificial neural network. Here, main principle and research procedures of each method are reviewed in detail. Then, research progress, disadvantages and advantages are discussed, respectively. In addition, upscaling study from pore-to macro-scale are introduced, which explains the difference between laboratory experiment and pore-scale modeling. At last, several future perspectives and recommendations for optimal solution of dynamic capillary effect are presented.

Modeling Methods and Test Verification of Root Insert Contact Interface for Wind Turbine Blade

Two modeling methods of the root insert for wind turbine blade are presented,i.e.,the local mesh optimization method(LMOM)and the global modeling method(GMM).Based on the optimized mesh of the local model for the metal contact interface,LMOM is proposed to analyze the load path and stress distribution characteristics,while GMM is used to calculate and analyze the stress distribution characteristics of the resin layer established between the bushing and composite layers of root insert.To validate the GMM,a tension test is carried out.The result successfully shows that the shear strain expresses a similar strain distribution tendency with the GMM′s results.

A Numerical Modelling Method of Fractured Reservoirs with Embedded Meshes and Topological Fracture Projection Configurations

Projection-based embedded discrete fracture model(pEDFM)is an effective numerical model to handle the flow in fractured reservoirs,with high efficiency and strong generalization of flow models.However,this paper points out that pEDFM fails to handle flow barriers in most cases,and identifies the physical projection configuration of fractures is a key step in pEDFM.This paper presents and proves the equivalence theorem,which explains the geometric nature of physical projection configurations of fractures,that is,the projection configuration of a fracture being physical is equivalent to it being topologically homeomorphic to the fracture,by analyzing the essence of pEDFM.Physical projection configurations of fractures may be rigorously established based on this theorem,allowing pEDFM to obtain physical numerical results for many flow models,particularly those with flow barriers.Furthermore,a natural idea emerges of employing flow barriers to flexibly‘cut’the formation to quickly handle the flow problems in the formation with complex geological conditions,and several numerical examples are implemented to test this idea and application of the improved pEDFM.

Static output feedback stabilization for second-order singular systems using model reduction methods

In this paper,the static output feedback stabilization for large-scale unstable second-order singular systems is investigated.First,the upper bound of all unstable eigenvalues of second-order singular systems is derived.Then,by using the argument principle,a computable stability criterion is proposed to check the stability of secondorder singular systems.Furthermore,by applying model reduction methods to original systems,a static output feedback design algorithm for stabilizing second-order singular systems is presented.A simulation example is provided to illustrate the effectiveness of the design algorithm.

Fracture development around deep underground excavations: Insights from FDEM modelling

Over the past twenty years, there has been a growing interest in the development of numerical modelsthat can realistically capture the progressive failure of rock masses. In particular, the investigation ofdamage development around underground excavations represents a key issue in several rock engineeringapplications, including tunnelling, mining, drilling, hydroelectric power generation, and the deepgeological disposal of nuclear waste. The goal of this paper is to show the effectiveness of a hybrid finitediscreteelement method （FDEM） code to simulate the fracturing mechanisms associated with theexcavation of underground openings in brittle rock formations. A brief review of the current state-of-theartmodelling approaches is initially provided, including the description of selecting continuum- anddiscontinuum-based techniques. Then, the influence of a number of factors, including mechanical and insitu stress anisotropy, as well as excavation geometry, on the simulated damage is analysed for threedifferent geomechanical scenarios. Firstly, the fracture nucleation and growth process under isotropicrock mass conditions is simulated for a circular shaft. Secondly, the influence of mechanical anisotropy onthe development of an excavation damaged zone （EDZ） around a tunnel excavated in a layered rockformation is considered. Finally, the interaction mechanisms between two large caverns of an undergroundhydroelectric power station are investigated, with particular emphasis on the rock mass responsesensitivity to the pillar width and excavation sequence. Overall, the numerical results indicate that FDEMsimulations can provide unique geomechanical insights in cases where an explicit consideration offracture and fragmentation processes is of paramount importance. 2014 Institute of Rock and Soil Mechanics, Chinese Academy of Sciences. Production and hosting byElsevier B.V. All rights reserved.

The efficiency and accuracy of probability diagram, spatial statistic and fractal methods in the identification of shear zone gold mineralization: a case study of the Saqqez gold ore district,NW Iran

In this study,geochemical anomaly separation was carried out with methods based on the distribution model,which includes probability diagram(MPD),fractal(concentration-area technique),and U-statistic methods.The main objective is to evaluate the efficiency and accuracy of the methods in separation of anomalies on the shear zone gold mineralization.For this purpose,samples were taken from the secondary lithogeochemical environment(stream sediment samples)on the gold mineralization in Saqqez,NW of Iran.Interpretation of the histograms and diagrams showed that the MPD is capable of identifying two phases of mineralization.The fractal method could separate only one phase of change based on the fractal dimension with high concentration areas of the Au element.The spatial analysis showed two mixed subpopulations after U=0 and another subpopulation with very high U values.The MPD analysis followed spatial analysis,which shows the detail of the variations.Six mineralized zones detected from local geochemical exploration results were used for validating the methods mentioned above.The MPD method was able to identify the anomalous areas higher than 90%,whereas the two other methods identified 60%(maximum)of the anomalous areas.The raw data without any estimation for the concentration was used by the MPD method using aminimum of calculations to determine the threshold values.Therefore,the MPD method is more robust than the other methods.The spatial analysis identified the detail soft hegeological and mineralization events that were affected in the study area.MPD is recommended as the best,and the spatial U-analysis is the next reliable method to be used.The fractal method could show more detail of the events and variations in the area with asymmetrical grid net and a higher density of sampling or at the detailed exploration stage.

Distinct element modelling of fracture plan control in continuum and jointed rock mass in presplitting method of surface mining

Controlled blasting techniques are used to control overbreak and to aid in the stability of the remaining rock formation. Presplitting is one of the most common methods which is used in many open pit mining and surface blast design. The purpose of presplitting is to form a fracture plane across which the radial cracks from the production blast cannot travel. The purpose of this study is to investigate of effect of presplitting on the generation of a smooth wall in continuum and jointed rock mass. The 2D distinct element code was used to simulate the presplitting in a rock slope. The blast load history as a function of time was applied to the inner wall of each blasthole. Important parameters that were considered in the analysis were stress tensor and fracturing pattern. The blast loading magnitude and blasthole spacing and jointing pattern were found to be very significant in the final results.

Middle cerebral artery occlusion methods in rat versus mouse model of transient focal cerebral ischemic stroke

Experimental stroke research commonly employs focal cerebral ischemic rat models （Bederson et al., 1986a; Longa et al., 1989）. In human patients, ischemic stroke typically results from thrombotic or embolic occlusion of a major cerebral artery, usually the mid- dle cerebral artery （MCA）. Experimental focal cerebral ischemia models have been employed to mimic human stroke （Durukan and Tatlisumak, 2007）. Rodent models of focal cerebral ischemia that do not require craniotomy have been developed using intraluminal suture occlusion of the MCA （MCA occlusion, MCAO） （Rosamond et al., 2008）. Furthermore, mouse MCAO models have been wide- ly used and extended to genetic studies of cell death or recovery mechanisms （Liu and McCullough, 2011）. Genetically engineered mouse stroke models are particularly useful for evaluation of isch- emic pathophysiology and the design of new prophylactic, neuro- protective, and therapeutic agents and interventions （Armstead et al., 2010）. During the past two decades, MCAO surgical techniques have been developed that do not reveal surgical techniques for mouse MCAO model engineering. Therefore, we compared MCAO surgical methods in rats and mice.

Experimental Research on the Erosion Pattern and Protection Using the Extended Modelling Method

In the paper the extended modelling method with serial sands is used in an experimental research on the erosion patterns at the discharge outlet of a beach Hua-Neng power plant. The theoretical basis for the extended modelling method with serial sands is systematically presented in the paper and the method has been successfully employed in the sediment experiment of coastal works. According to the Froude Law, the model is designed to be a normal one with movable bed, the geometric scale lambda(L) = lambda(H) = 15, and three scales of sediment grain size are chosen, i.e., lambda(d1) = 0.207; lambda(d2) = 0.393; and lambda(d3) = 0.656. The median particle diameter of sea beach prototype sand d(50p) = 0.059 mm and the dis-changed water flow of the power plant is 21.7 m(3) / s. Three types of natural sea sands have been chosen as the serial modelling sands to extend the simulation of the prototype, thus replacing the conventional test in which artificial lightweight sands are used. As a result, this method can not only reduce the cost significantly, but also it is an advanced technique easy to use. Upon a series of tests, satisfactory results have been obtained.

Compression Mechanical Performance Simulation and Parameter Optimization of Degradable Ureteral Stent Based on ABAQUS

The compression performance of a degradable ureteral stent is analyzed and the parameters are optimized by a finite element modeling method.The degradable ureteral stent explored in this paper is developed from poly(glycolic acid)(PGA)and poly(lactic-co-glycolic acid)(PLGA)degradable materials.Based on the actual measurement of fabric structure parameters,the three-dimensional model of the stent is established with the help of the modeling software.The finite element analysis software is used to simulate the compression process of the degradable ureteral stent.The parameters of materials,interactions and boundary conditions are set according to the compression environment of the stent for modeling and simulation.On this basis,the friction coefficient of yarns,the yarn radius,and the braided angle of the stent are further compared.The comparison test is carried out by a single variable.The experimental results show that the change of yarn friction coefficient has little influence on the compressive stress,while the yarn radius and the braided angle of the stent have a great influence on the compressive stress.

New approaches to quantify progressive damage and associated dynamic rock mass blockiness

In the past decade, numerical modelling has been increasingly used for simulating the mechanical behaviour of naturally fractured rock masses. In this paper, we introduce new algorithms for spatial and temporal analyses of newly generated fractures and blocks using an integrated discrete fracture network (DFN)-finite-discrete element method (FDEM) (DFN-FDEM) modelling approach. A fracture line calculator and analysis technique (i.e. discrete element method (DEM) fracture analysis, DEMFA) calculates the geometrical aspects of induced fractures using a dilation criterion. The resultant two-dimensional (2D) blocks are then identified and characterised using a graph structure. Block tracking trees allow track of newly generated blocks across timesteps and to analyse progressive breakage of these blocks into smaller blocks. Fracture statistics (number and total length of initial and induced fractures) are then related to the block forming processes to investigate damage evolution. The combination of various proposed methodologies together across various stages of modelling processes provides new insights to investigate the dependency of structure's resistance on the initial fracture configuration.

STPGTN-AMulti-Branch Parameters Identification Method Considering Spatial Constraints and Transient Measurement Data

Transmission line(TL)Parameter Identification(PI)method plays an essential role in the transmission system.The existing PI methods usually have two limitations:(1)These methods only model for single TL,and can not consider the topology connection of multiple branches for simultaneous identification.(2)Transient bad data is ignored by methods,and the random selection of terminal section data may cause the distortion of PI and have serious consequences.Therefore,a multi-task PI model considering multiple TLs’spatial constraints and massive electrical section data is proposed in this paper.The Graph Attention Network module is used to draw a single TL into a node and calculate its influence coefficient in the transmission network.Multi-Task strategy of Hard Parameter Sharing is used to identify the conductance ofmultiple branches simultaneously.Experiments show that themethod has good accuracy and robustness.Due to the consideration of spatial constraints,the method can also obtain more accurate conductance values under different training and testing conditions.

Displacement Field Variable Modeling Method for Heterogeneous Materials in Wind Power Blade Core Plates

In order to study the mechanical properties of the heterogeneous core plate of the wind turbine blade,a modeling method of the core plate based on displacement field variables is proposed.Firstly,the wind turbine blade core plate was modeled according to the theory of modeling heterogeneous material characteristics.Secondly,the three-point bending finite element model of the wind turbine blade core plate was solved by the display dynamic equation to obtain the deformation pattern and force-deformation relationship of the core plate.Finally,the three-point bending static test was conducted to compare with the finite element analysis.The test results show that:the damage form of the wind turbine blade core plate includes elasticity,yield,and failure stages.The main failure modes are plastic deformation,core material collapse,and panel-core delamination.The failure load measured by the test is 1.59 kN,which is basically consistent with the load-displacement result obtained by the simulation,with a difference of only 1.9%,which verifies the validity and reliability of the model.It provides data references for wind turbine blade structure design.

A Study on the Factors Influencing Value-Added in the Cruise Ship Value Chain Based on the DEMATEL-ISM Model

Cruise value chain is to take the exchange of cruise products and services as the core in a certain spatial scope,and enterprises with core advantages within or between different industries establish associations in accordance with certain technical and economic conditions,so as to realise the multi-dimensional extension and value appreciation of the cruise value chain in the vertical and horizontal links,and ultimately establish a chain-network type of enterprise strategic alliance.This paper tries to analyse the value-added factors of the cruise industry chain by constructing a multi-level hierarchical structural model with reference to the influencing factor analysis methods of relevant literature-DEMATEL(Decision Making Experiment and Evaluation Experiment)and ISM(Interpretative Structural Model).The study shows that the innovation and scale value-added module in the upstream of the cruise industry chain is the core module of value-added of the whole cruise industry chain,and the value-added mainly originates from the design and manufacturing of cruise ships.The middle reaches of the cruise industry chain are mainly cruise operation enterprises,and the specificity of cruise operation determines that its brand value-added is mainly accomplished through the global layout of multinational corporations,and the cruise brand is able to drive the consumption demand and has value-added ability.The downstream value-added of the cruise industry chain is mainly realised through the increase in profits of cruise tourism service products.