快速关联规则挖掘算法

关联规则挖掘是数据挖掘及知识发现领域的重要研究内容之一,其核心任务是挖掘数据库中的频繁项集。Apriori及其改良算法是频繁项集挖掘的有效算法。在类Apriori的算法中,它们都采用哈希树来存储频繁项集的候补项集以便快速计算其支持度。该文在仔细分析这些算法所存在的效率瓶颈的基础上,提出了另一个有效的改进算法。所提算法通过利用一个一维数组替代已有算法中的复杂的哈希树来达到改善它们效率瓶颈的目的。通过多个实验评估,该文所提算法的挖掘效率很高,比Apriori及其改良算法要快2到5倍。     

Numerical analysis and design for tubular hydroforming

To get an optimum deformation path for tubular hydroforming, the hydroforming limit of isotropic and anisotropic tubes subjected to internal hydraulic pressure, independent axial load or torque is firstly proposed based on the Hill's general theory for the uniqueness to the boundary value problem and compared with those of the conventional sheet forming. The influences of the deformation path, the material properties and the active length–diameter ratio on the nucleation and the development of wrinkling during the free tubular hydroforming are also investigated. The above theory is used as a criterion and implemented with some new functions in our ITAS3D, an in-house finite element code for simulating the sheet forming, to control the materials flow and to prevent the final failure modes from occurring. Finally, the tubular hydroforming of an automobile differential gear box is taken as an example to show the efficiency and usefulness of the algorithm.     

Plastic anisotropy in FEM analysis using degenerated solid element

Hill's quadratic, anisotropic yield criterion is implemented to the sheet metal forming simulation FEM code ITAS-3D. Several problems arouse when a constitutive equation with anisotropic yield criterion and related numerical procedures have to be formulated for shell like structures. Strategy to deal with large rotations, anisotropy updating topics and stress updating procedure for degenerated solid element used in ITAS-3D code are presented in our paper. Finally, results of numerical simulation for an anisotropic steel sheet deformed in cylindrical deep drawing process are verified by experiment.     

Automated Verification of Functional Correctness of Race-Free GPU Programs

We study an automated verification method for functional correctness of parallel programs running on graphics processing units (GPUs). Our method is based on Kojima and Igarashi’s Hoare logic for GPU programs. Our algorithm generates verification conditions (VCs) from a program annotated by specifications and loop invariants, and passes them to off-the-shelf SMT solvers. It is often impossible, however, to solve naively generated VCs in reasonable time. A main difficulty stems from quantifiers over threads due to the parallel nature of GPU programs. To overcome this difficulty, we additionally apply several transformations to simplify VCs before calling SMT solvers. Our implementation successfully verifies correctness of several GPU programs, including matrix multiplication optimized by using shared memory. In contrast to many existing verification tools for GPU programs, our verifier succeeds in verifying fully parameterized programs: parameters such as the number of threads and the sizes of matrices are all symbolic. We empirically confirm that our simplification heuristics is highly effective for improving efficiency of the verification procedure.     

Thermal design of a closed cabinet with a heat exchanger for inner air cooling

This paper describes a thermal design and simulation method of a closed cabinet with a heat exchanger for inner air cooling. In the controller system that we used for this research, the cabinet is equipped to be outdoors, and the cabinet is sealed to prevent the introduction of dust. Because this system dissipated 630 W in total, it suffered from a problem that the inner air temperature of the cabinet was raised over 30 K. Thus, we installed a heat pipe and heat exchanger in the cabinet, and we also changed the air flow path to realize the best performance of heat exchange according to the results from thermal and fluid simulations using a macroscopic model of heat exchanger to reduce the computational load. We found that the inner air temperature rise was reduced below 15 K, and the measured results were in good agreement with the simulation. © 2001 Scripta Technica, Heat Trans Asian Res, 30(4): 267–279, 2001     

Deciphering Structural Alterations Associated with Activity Reductions of Genetic Polymorphisms in Cytochrome P450 2A6 Using Molecular Dynamics Simulations

Cytochrome P450 (CYP) 2A6 is a monooxygenase involved in the metabolism of various endogenous and exogenous chemicals, such as nicotine and therapeutic drugs. The genetic polymorphisms in CYP2A6 are a cause of individual variation in smoking behavior and drug toxicities. The enzymatic activities of the allelic variants of CYP2A6 were analyzed in previous studies. However, the three-dimensional structures of the mutants were not investigated, and the mechanisms underlying activity reduction remain unknown. In this study, to investigate the structural changes involved in the reduction in enzymatic activities, we performed molecular dynamics simulations for ten allelic mutants of CYP2A6. For the calculated wild type structure, no significant structural changes were observed in comparison with the experimental structure. On the other hand, the mutations affected the interaction with heme, substrates, and the redox partner. In CYP2A6.44, a structural change in the substrate access channel was also observed. Those structural effects could explain the alteration of enzymatic activity caused by the mutations. The results of simulations provide useful information regarding the relationship between genotype and phenotype.     

Drawing slicing graphs with face areas

We consider orthogonal drawings of a plane graph G$G$ with specified face areas. For a natural number k$k$, a k$k$-gonal drawing of G$G$ is an orthogonal drawing such that the boundary of G$G$ is drawn as a rectangle and each inner face is drawn as a polygon with at most k$k$ corners whose area is equal to the specified value. In this paper, we show that every slicing graph G$G$ with a slicing tree T$T$ and a set of specified face areas admits a 10-gonal drawing D$D$ such that the boundary of each slicing subgraph that appears in T$T$ is also drawn as a polygon with at most 10 corners. Such a drawing D$D$ can be found in linear time.     

Virtual Alanine Scan of the Main Protease Active Site in Severe Acute Respiratory Syndrome Coronavirus 2

Recently, inhibitors of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) main protease (Mpro) have been proposed as potential therapeutic agents for COVID-19. Studying effects of amino acid mutations in the conformation of drug targets is necessary for anticipating drug resistance. In this study, with the structure of the SARS-CoV-2 Mpro complexed with a non-covalent inhibitor, we performed molecular dynamics (MD) simulations to determine the conformation of the complex when single amino acid residue in the active site is mutated. As a model of amino acid mutation, we constructed mutant proteins with one residue in the active site mutated to alanine. This method is called virtual alanine scan. The results of the MD simulations showed that the conformation and configuration of the ligand was changed for mutants H163A and E166A, although the structure of the whole protein and of the catalytic dyad did not change significantly, suggesting that mutations in His163 and Glu166 may be linked to drug resistance.     

Pervaporation of methanol/dimethyl carbonate using SiO2 membranes with nano‐tuned pore sizes and surface chemistry

Porous silica membranes with different pore sizes (average pore size: 0.3–1.2 nm) and surface chemistry were prepared from SiO₂, steam‐treated SiO₂, SiO₂? ZrO₂, and SiO₂? TiO₂ by sol‐gel processing, and were applied to the pervaporation (PV) separation of methanol (MeOH) /dimethyl carbonate (DMC) mixtures at 50°C. Although SiO₂? ZrO₂ membranes demonstrated a separation factor of <10, the SiO₂ porous membranes had an increased separation factor from 10–160. Silica membranes with an average pore size of 0.3 nm showed the highest permselectivity of methanol with a separation factor of 140 and a methanol flux of 180 mol/(m²h) for MeOH 50 mol% at 50°C. To characterize the surface property of SiO₂ membranes, SiO₂ powdered samples were used for an adsorption experiment of vapor (MeOH, DMC) in single and mixed systems, revealing increased MeOH selective adsorption for SiO₂ powders with hydrophilic and small pores, which was consistent with PV performance. © 2010 American Institute of Chemical Engineers AIChE J, 2011