Data Mining Classification Methods Applied in Drug Design

Data mining incorporates a group of statistical methods used to analyze a set of information, or a data set. It operates with models and algorithms, which are powerful tools with the great potential. They can help people to understand the patterns in certain chunk of information so it is obvious that the data mining tools have a wide area of applications. For example in the theoretical chemistry data mining tools can be used to predict moleculeproperties or improve computer-assisted drug design. Classification analysis is one of the major data mining methodologies. The aim of thecontribution is to create a classification model, which would be able to deal with a huge data set with high accuracy. For this purpose logistic regression, Bayesian logistic regression and random forest models were built using R software. TheBayesian logistic regression in Latent GOLD software was created as well. These classification methods belong to supervised learning methods. It was necessary to reduce data matrix dimension before construct models and thus the factor analysis (FA) was used. Those models were applied to predict the biological activity of molecules, potential new drug candidates.

Microbial Leaching Process to Recover Valuable Metals from Spent Petroleum Catalyst Using Iron Oxidizing Bacteria

Spent petroleum catalyst from Korean petrochemical industry contains trace amount of metals such as Ni, V and Mo. Therefore an attempt was made to recover those trace metal using bioleaching process. Different leaching parameters such as Fe(II) concentration, pulp density, pH, temperature and particle size of spent catalyst particle were studied to evaluate their effects on the leaching efficiency. All the three metal ions like Ni, V and Mo followed dual kinetics, i.e., initial faster followed by slower rate. The percentage of leaching efficiency of Ni and V were higher than Mo. The leaching process followed a diffusion controlled model and the product layer was observed to be impervious due to formation of ammonium jarosite (NH4)Fe3(SO4)2(OH)6. In addition, the lower leaching efficiency of Mo was observed due to a hydrophobic coating of elemental sulfur over Mo matrix in the spent catalyst.

Exact Solution of the Ising Model on the 15 X 15 Square Lattice with Free Boundary Conditions

The square-lattice Ising model is the simplest system showing phase transitions (the transition between the paramagnetic phase and the ferromagnetic phase and the transition between the paramagnetic phase and the antiferromagnetic phase) and critical phenomena at finite temperatures. The exact solution of the squarelattice Ising model with free boundary conditions is not known for systems of arbitrary size. For the first time, the exact solution of the Ising model on the square lattice with free boundary conditions is obtained after classifying all ) spin configurations with the microcanonical transfer matrix. Also, the phase transitions and critical phenomena of the square-lattice Ising model are discussed using the exact solution on the square lattice with free boundary conditions.

Low Power Bus Binding Based on Dynamic Bit Reordering

In this paper, the problem of reducing switching activity in on-chip buses at the stage of high-level synthesis is considered, and a high-level low power bus binding based on dynamic bit reordering is proposed. Whereas conventional methods use a fixed bit ordering between variables within a bus, the proposed method switches a bit ordering dynamically to obtain a switching activity reduction. As a result, the proposed method finds a binding solution with a smaller value of total switching activity (TSA). Experimental result shows that the proposed method obtains a binding solution having 12.0-34.9% smaller TSA compared with the conventional methods.

Decoder Design for a New Single Error Correcting/Double Error Detecting Code

This paper presents the decoder design for the single error correcting and double error detecting code proposed by the authors in an earlier paper. The speed of error detection and correction of a code is largely dependent upon the associated encoder and decoder circuits. The complexity and the speed of such circuits are determined by the number of 1?s in the parity check matrix (PCM). The number of 1?s in the parity check matrix for the code proposed by the authors are fewer than in any currently known single error correcting/double error detecting code. This results in simplified encoding and decoding circuitry for error detection and correction.

SLM Using Riemann Sequence Combined with DCT Transform for PAPR Reduction in OFDM Communication Systems

Orthogonal Frequency Division Multiplexing (OFDM) is an efficient method of data transmission for high speed communication systems. However, the main drawback of OFDM systems is that, it suffers from the problem of high Peak-to-Average Power Ratio (PAPR) which causes inefficient use of the High Power Amplifier and could limit transmission efficiency. OFDM consist of large number of independent subcarriers, as a result of which the amplitude of such a signal can have high peak values. In this paper, we propose an effective reduction scheme that combines DCT and SLM techniques. The scheme is composed of the DCT followed by the SLM using the Riemann matrix to obtain phase sequences for the SLM technique. The simulation results show PAPR can be greatly reduced by applying the proposed scheme. In comparison with OFDM, while OFDM had high values of PAPR –about 10.4dB our proposed method achieved about 4.7dB reduction of the PAPR with low complexities computation. This approach also avoids randomness in phase sequence selection, which makes it simpler to decode at the receiver. As an added benefit, the matrices can be generated at the receiver end to obtain the data signal and hence it is not required to transmit side information (SI).

Effects of Dopant Concentrations on Radiative Properties of Nanoscale Multilayer with Coherent Formulation for Visible Wavelengths

Semiconductor materials with coatings have a wide range of applications in MEMS and NEMS. This work uses transfermatrix method for calculating the radiative properties. Dopped silicon is used and the coherent formulation is applied. The Drude model for the optical constants of doped silicon is employed. Results showed that for the visible wavelengths, more emittance occurs in greater concentrations and the reflectance decreases as the concentration increases. In these wavelengths, transmittance is negligible. Donars and acceptors act similar in visible wavelengths. The effect of wave interference can be understood by plotting the spectral properties such as reflectance or transmittance of a thin dielectric film versus the film thickness and analyzing the oscillations of properties due to constructive and destructive interferences. But this effect has not been shown at visible wavelengths. At room temperature, the scattering process is dominated by lattice scattering for lightly doped silicon, and the impurity scattering becomes important for heavily doped silicon when the dopant concentration exceeds1018cm-3 .

A New Heuristic Approach for Large Size Zero-One Multi Knapsack Problem Using Intercept Matrix

This paper presents a heuristic to solve large size 0-1 Multi constrained Knapsack problem (01MKP) which is NP-hard. Many researchers are used heuristic operator to identify the redundant constraints of Linear Programming Problem before applying the regular procedure to solve it. We use the intercept matrix to identify the zero valued variables of 01MKP which is known as redundant variables. In this heuristic, first the dominance property of the intercept matrix of constraints is exploited to reduce the search space to find the optimal or near optimal solutions of 01MKP, second, we improve the solution by using the pseudo-utility ratio based on surrogate constraint of 01MKP. This heuristic is tested for benchmark problems of sizes upto 2500, taken from literature and the results are compared with optimum solutions. Space and computational complexity of solving 01MKP using this approach are also presented. The encouraging results especially for relatively large size test problems indicate that this heuristic can successfully be used for finding good solutions for highly constrained NP-hard problems.

The Riemann Barycenter Computation and Means of Several Matrices

An iterative definition of any n variable mean function is given in this article, which iteratively uses the two-variable form of the corresponding two-variable mean function. This extension method omits recursivity which is an important improvement compared with certain recursive formulas given before by Ando-Li-Mathias, Petz- Temesi. Furthermore it is conjectured here that this iterative algorithm coincides with the solution of the Riemann centroid minimization problem. Certain simulations are given here to compare the convergence rate of the different algorithms given in the literature. These algorithms will be the gradient and the Newton mehod for the Riemann centroid computation.

Using Tabu Search to Analyze the Mauritian Economic Sectors

The aim of this paper is to express the input-output matrix as a linear ordering problem which is classified as an NP-hard problem. We then use a Tabu search algorithm to find the best permutation among sectors in the input-output matrix that will give an optimal solution. This optimal permutation can be useful in designing policies and strategies for economists and government in their goal of maximizing the gross domestic product.

Comparative Study on Recent Integer DCTs

This paper presents comparative study on recent integer DCTs and a new method to construct a low sensitive structure of integer DCT for colored input signals. The method refers to sensitivity of multiplier coefficients to finite word length as an indicator of how word length truncation effects on quality of output signal. The sensitivity is also theoretically evaluated as a function of auto-correlation and covariance matrix of input signal. The structure of integer DCT algorithm is optimized by combination of lower sensitive lifting structure types of IRT. It is evaluated by the sensitivity of multiplier coefficients to finite word length expression in a function of covariance matrix of input signal. Effectiveness of the optimum combination of IRT in integer DCT algorithm is confirmed by quality improvement comparing with existing case. As a result, the optimum combination of IRT in each integer DCT algorithm evidently improves output signal quality and it is still compatible with the existing one.

Shape-Based Image Retrieval Using Shape Matrix

Retrieval image by shape similarity, given a template shape is particularly challenging, owning to the difficulty to derive a similarity measurement that closely conforms to the common perception of similarity by humans. In this paper, a new method for the representation and comparison of shapes is present which is based on the shape matrix and snake model. It is scaling, rotation, translation invariant. And it can retrieve the shape images with some missing or occluded parts. In the method, the deformation spent by the template to match the shape images and the matching degree is used to evaluate the similarity between them.

Multivariable Control of Smart Timoshenko Beam Structures Using POF Technique

Active Vibration Control (AVC) is an important problem in structures. One of the ways to tackle this problem is to make the structure smart, adaptive and self-controlling. The objective of active vibration control is to reduce the vibration of a system by automatic modification of the system-s structural response. This paper features the modeling and design of a Periodic Output Feedback (POF) control technique for the active vibration control of a flexible Timoshenko cantilever beam for a multivariable case with 2 inputs and 2 outputs by retaining the first 2 dominant vibratory modes using the smart structure concept. The entire structure is modeled in state space form using the concept of piezoelectric theory, Timoshenko beam theory, Finite Element Method (FEM) and the state space techniques. Simulations are performed in MATLAB. The effect of placing the sensor / actuator at 2 finite element locations along the length of the beam is observed. The open loop responses, closed loop responses and the tip displacements with and without the controller are obtained and the performance of the smart system is evaluated for active vibration control.

Green Building Materials: Hemp Oil Based Biocomposites

Novel acrylated epoxidized hemp oil (AEHO) based bioresins were successfully synthesised, characterized and applied to biocomposites reinforced with woven jute fibre. Characterisation of the synthesised AEHO consisted of acid number titrations and FTIR spectroscopy to assess the success of the acrylation reaction. Three different matrices were produced (vinylester (VE), 50/50 blend of AEHO/VE and 100% AEHO) and reinforced with jute fibre to form three different types of biocomposite samples. Mechanical properties in the form of flexural and interlaminar shear strength (ILSS) were investigated and compared for the different samples. Results from the mechanical tests showed that AEHO and 50/50 based neat bioresins displayed lower flexural properties compared with the VE samples. However when applied to biocomposites and compared with VE based samples, AEHO biocomposites demonstrated comparable flexural performance and improved ILSS. These results are attributed to improved fibre-matrix interfacial adhesion due to surface-chemical compatibility between the natural fibres and bioresin.

Numerical Solution of a Laminar Viscous Flow Boundary Layer Equation Using Uniform Haar Wavelet Quasi-linearization Method

In this paper, we have proposed a Haar wavelet quasilinearization method to solve the well known Blasius equation. The method is based on the uniform Haar wavelet operational matrix defined over the interval [0, 1]. In this method, we have proposed the transformation for converting the problem on a fixed computational domain. The Blasius equation arises in the various boundary layer problems of hydrodynamics and in fluid mechanics of laminar viscous flows. Quasi-linearization is iterative process but our proposed technique gives excellent numerical results with quasilinearization for solving nonlinear differential equations without any iteration on selecting collocation points by Haar wavelets. We have solved Blasius equation for 1≤α ≤ 2 and the numerical results are compared with the available results in literature. Finally, we conclude that proposed method is a promising tool for solving the well known nonlinear Blasius equation.

The Application of Hadamard Matrixes in the SNR Enhancement of Optical Time-Domain Reflectometry(OTDR)

Results in one field necessarily give insight into the others, and all have much potential for scientific and technological application. The Hadamard-transform technique once been applied to the spectrometry also has its use in the SNR Enhancement of OTDR. In this report, a new set of code (Simplex-codes) is discussed and where the addition gain of SNR come from is implied.

An Efficient and Generic Hybrid Framework for High Dimensional Data Clustering

Clustering in high dimensional space is a difficult problem which is recurrent in many fields of science and engineering, e.g., bioinformatics, image processing, pattern reorganization and data mining. In high dimensional space some of the dimensions are likely to be irrelevant, thus hiding the possible clustering. In very high dimensions it is common for all the objects in a dataset to be nearly equidistant from each other, completely masking the clusters. Hence, performance of the clustering algorithm decreases. In this paper, we propose an algorithmic framework which combines the (reduct) concept of rough set theory with the k-means algorithm to remove the irrelevant dimensions in a high dimensional space and obtain appropriate clusters. Our experiment on test data shows that this framework increases efficiency of the clustering process and accuracy of the results.

Motivated Support Vector Regression using Structural Prior Knowledge

It-s known that incorporating prior knowledge into support vector regression (SVR) can help to improve the approximation performance. Most of researches are concerned with the incorporation of knowledge in the form of numerical relationships. Little work, however, has been done to incorporate the prior knowledge on the structural relationships among the variables (referred as to Structural Prior Knowledge, SPK). This paper explores the incorporation of SPK in SVR by constructing appropriate admissible support vector kernel (SV kernel) based on the properties of reproducing kernel (R.K). Three-levels specifications of SPK are studied with the corresponding sub-levels of prior knowledge that can be considered for the method. These include Hierarchical SPK (HSPK), Interactional SPK (ISPK) consisting of independence, global and local interaction, Functional SPK (FSPK) composed of exterior-FSPK and interior-FSPK. A convenient tool for describing the SPK, namely Description Matrix of SPK is introduced. Subsequently, a new SVR, namely Motivated Support Vector Regression (MSVR) whose structure is motivated in part by SPK, is proposed. Synthetic examples show that it is possible to incorporate a wide variety of SPK and helpful to improve the approximation performance in complex cases. The benefits of MSVR are finally shown on a real-life military application, Air-toground battle simulation, which shows great potential for MSVR to the complex military applications.

Solution of Two Dimensional Quasi-Harmonic Equations with CA Approach

Many computational techniques were applied to solution of heat conduction problem. Those techniques were the finite difference (FD), finite element (FE) and recently meshless methods. FE is commonly used in solution of equation of heat conduction problem based on the summation of stiffness matrix of elements and the solution of the final system of equations. Because of summation process of finite element, convergence rate was decreased. Hence in the present paper Cellular Automata (CA) approach is presented for the solution of heat conduction problem. Each cell considered as a fixed point in a regular grid lead to the solution of a system of equations is substituted by discrete systems of equations with small dimensions. Results show that CA can be used for solution of heat conduction problem.