Local Structural Differences in Homologous Proteins: Specificities in Different SCOP Classes

The constant increase in the number of solved protein structures is of great help in understanding the basic principles behind protein folding and evolution. 3-D structural knowledge is valuable in designing and developing methods for comparison, modelling and prediction of protein structures. These approaches for structure analysis can be directly implicated in studying protein function and for drug design. The backbone of a protein structure favours certain local conformations which include alpha-helices, beta-strands and turns. Libraries of limited number of local conformations (Structural Alphabets) were developed in the past to obtain a useful categorization of backbone conformation. Protein Block (PB) is one such Structural Alphabet that gave a reasonable structure approximation of 0.42 angstrom. In this study, we use PB description of local structures to analyse conformations that are preferred sites for structural variations and insertions, among group of related folds. This knowledge can be utilized in improving tools for structure comparison that work by analysing local structure similarities. Conformational differences between homologous proteins are known to occur often in the regions comprising turns and loops. Interestingly, these differences are found to have specific preferences depending upon the structural classes of proteins. Such class-specific preferences are mainly seen in the all-beta class with changes involving short helical conformations and hairpin turns. A test carried out on a benchmark dataset also indicates that the use of knowledge on the class specific variations can improve the performance of a PB based structure comparison approach. The preference for the indel sites also seem to be confined to a few backbone conformations involving beta-turns and helix C-caps. These are mainly associated with short loops joining the regular secondary structures that mediate a reversal in the chain direction. Rare beta-turns of type I' and II' are also identified as preferred sites for insertions.

Progressive structure-based alignment of homologous proteins: Adopting sequence comparison strategies

Comparison of multiple protein structures has a broad range of applications in the analysis of protein structure, function and evolution. Multiple structure alignment tools (MSTAs) are necessary to obtain a simultaneous comparison of a family of related folds. In this study, we have developed a method for multiple structure comparison largely based on sequence alignment techniques. A widely used Structural Alphabet named Protein Blocks (PBs) was used to transform the information on 3D protein backbone conformation as a ID sequence string. A progressive alignment strategy similar to CLUSTALW was adopted for multiple PB sequence alignment (mulPBA). Highly similar stretches identified by the pairwise alignments are given higher weights during the alignment. The residue equivalences from PB based alignments are used to obtain a three dimensional fit of the structures followed by an iterative refinement of the structural superposition. Systematic comparisons using benchmark datasets of MSTAs underlines that the alignment quality is better than MULTIPROT, MUSTANG and the alignments in HOMSTRAD, in more than 85% of the cases. Comparison with other rigid-body and flexible MSTAs also indicate that mulPBA alignments are superior to most of the rigid-body MSTAs and highly comparable to the flexible alignment methods. (C) 2012 Elsevier Masson SAS. All rights reserved.

Derating Based Hardware Optimizations in Soft Error Tolerant Designs

Ensuring reliable operation over an extended period of time is one of the biggest challenges facing present day electronic systems. The increased vulnerability of the components to atmospheric particle strikes poses a big threat in attaining the reliability required for various mission critical applications. Various soft error mitigation methodologies exist to address this reliability challenge. A general solution to this problem is to arrive at a soft error mitigation methodology with an acceptable implementation overhead and error tolerance level. This implementation overhead can then be reduced by taking advantage of various derating effects like logical derating, electrical derating and timing window derating, and/or making use of application redundancy, e. g. redundancy in firmware/software executing on the so designed robust hardware. In this paper, we analyze the impact of various derating factors and show how they can be profitably employed to reduce the hardware overhead to implement a given level of soft error robustness. This analysis is performed on a set of benchmark circuits using the delayed capture methodology. Experimental results show upto 23% reduction in the hardware overhead when considering individual and combined derating factors.

Understanding the Magnetization Reversal in Six-Fold Anisotropic Hexagonal Networks

Isolated magnetic nanowires have been studied extensively and the magnetization reversal mechanism is well understood in these systems. But when these nanowires are joined together in different architectures, they behave differently and can give novel properties. Using this approach, one can engineer the network architectures to get artificial anisotropy. Here, we report six-fold anisotropy by joining the magnetic nanowires into hexagonal network. For this study, we also benchmark the widely used micromagnetic packages: OOMMF, Nmag, and LLG-simulator. Further, we propose a local hysteresis method by post processing the spatial magnetization information. With this approach we obtained the hysteresis of nanowires to understand the six-fold anisotropy and the reversal mechanism within the hexagonal networks.

Efficient Algorithms for Linear Summed Error Structural SVMs

Structural Support Vector Machines (SSVMs) have become a popular tool in machine learning for predicting structured objects like parse trees, Part-of-Speech (POS) label sequences and image segments. Various efficient algorithmic techniques have been proposed for training SSVMs for large datasets. The typical SSVM formulation contains a regularizer term and a composite loss term. The loss term is usually composed of the Linear Maximum Error (LME) associated with the training examples. Other alternatives for the loss term are yet to be explored for SSVMs. We formulate a new SSVM with Linear Summed Error (LSE) loss term and propose efficient algorithms to train the new SSVM formulation using primal cutting-plane method and sequential dual coordinate descent method. Numerical experiments on benchmark datasets demonstrate that the sequential dual coordinate descent method is faster than the cutting-plane method and reaches the steady-state generalization performance faster. It is thus a useful alternative for training SSVMs when linear summed error is used.

Directional Diffusion Regulator (DDR) for some numerical solvers of hyperbolic conservation laws

A computational tool called ``Directional Diffusion Regulator (DDR)'' is proposed to bring forth real multidimensional physics into the upwind discretization in some numerical schemes of hyperbolic conservation laws. The direction based regulator when used with dimension splitting solvers, is set to moderate the excess multidimensional diffusion and hence cause genuine multidimensional upwinding like effect. The basic idea of this regulator driven method is to retain a full upwind scheme across local discontinuities, with the upwind bias decreasing smoothly to a minimum in the farthest direction. The discontinuous solutions are quantified as gradients and the regulator parameter across a typical finite volume interface or a finite difference interpolation point is formulated based on fractional local maximum gradient in any of the weak solution flow variables (say density, pressure, temperature, Mach number or even wave velocity etc.). DDR is applied to both the non-convective as well as whole unsplit dissipative flux terms of some numerical schemes, mainly of Local Lax-Friedrichs, to solve some benchmark problems describing inviscid compressible flow, shallow water dynamics and magneto-hydrodynamics. The first order solutions consistently improved depending on the extent of grid non-alignment to discontinuities, with the major influence due to regulation of non-convective diffusion. The application is also experimented on schemes such as Roe, Jameson-Schmidt-Turkel and some second order accurate methods. The consistent improvement in accuracy either at moderate or marked levels, for a variety of problems and with increasing grid size, reasonably indicate a scope for DDR as a regular tool to impart genuine multidimensional upwinding effect in a simpler framework. (C) 2012 Elsevier Inc. All rights reserved.

Spectral moment sum rules for the retarded Green's function and self-energy of the inhomogeneous Bose-Hubbard model in equilibrium and nonequilibrium

We derive exact expressions for the zeroth and the first three spectral moment sum rules for the retarded Green's function and for the zeroth and the first spectral moment sum rules for the retarded self-energy of the inhomogeneous Bose-Hubbard model in nonequilibrium, when the local on-site repulsion and the chemical potential are time-dependent, and in the presence of an external time-dependent electromagnetic field. We also evaluate these expressions for the homogeneous case in equilibrium, where all time dependence and external fields vanish. Unlike similar sum rules for the Fermi-Hubbard model, in the Bose-Hubbard model case, the sum rules often depend on expectation values that cannot be determined simply from parameters in the Hamiltonian like the interaction strength and chemical potential but require knowledge of equal-time many-body expectation values from some other source. We show how one can approximately evaluate these expectation values for the Mott-insulating phase in a systematic strong-coupling expansion in powers of the hopping divided by the interaction. We compare the exact moment relations to the calculated moments of spectral functions determined from a variety of different numerical approximations and use them to benchmark their accuracy. DOI: 10.1103/PhysRevA.87.013628

Extended histories: improving regularity and performance in correlation prefetchers

Data Prefetchers identify and make use of any regularity present in the history/training stream to predict future references and prefetch them into the cache. The training information used is typically the primary misses seen at a particular cache level, which is a filtered version of the accesses seen by the cache. In this work we demonstrate that extending the training information to include secondary misses and hits along with primary misses helps improve the performance of prefetchers. In addition to empirical evaluation, we use the information theoretic metric entropy, to quantify the regularity present in extended histories. Entropy measurements indicate that extended histories are more regular than the default primary miss only training stream. Entropy measurements also help corroborate our empirical findings. With extended histories, further benefits can be achieved by triggering prefetches during secondary misses also. In this paper we explore the design space of extended prefetch histories and alternative prefetch trigger points for delta correlation prefetchers. We observe that different prefetch schemes benefit to a different extent with extended histories and alternative trigger points. Also the best performing design point varies on a per-benchmark basis. To meet these requirements, we propose a simple adaptive scheme that identifies the best performing design point for a benchmark-prefetcher combination at runtime. In SPEC2000 benchmarks, using all the L2 accesses as history for prefetcher improves the performance in terms of both IPC and misses reduced over techniques that use only primary misses as history. The adaptive scheme improves the performance of CZone prefetcher over Baseline by 4.6% on an average. These performance gains are accompanied by a moderate reduction in the memory traffic requirements.

Combination of similarity measures for time series classification using genetic algorithms

Time series classification deals with the problem of classification of data that is multivariate in nature. This means that one or more of the attributes is in the form of a sequence. The notion of similarity or distance, used in time series data, is significant and affects the accuracy, time, and space complexity of the classification algorithm. There exist numerous similarity measures for time series data, but each of them has its own disadvantages. Instead of relying upon a single similarity measure, our aim is to find the near optimal solution to the classification problem by combining different similarity measures. In this work, we use genetic algorithms to combine the similarity measures so as to get the best performance. The weightage given to different similarity measures evolves over a number of generations so as to get the best combination. We test our approach on a number of benchmark time series datasets and present promising results.

Clustering using Levy Flight Cuckoo Search

In this paper, a comparative study is carried using three nature-inspired algorithms namely Genetic Algorithm (GA), Particle Swarm Optimization (PSO) and Cuckoo Search (CS) on clustering problem. Cuckoo search is used with levy flight. The heavy-tail property of levy flight is exploited here. These algorithms are used on three standard benchmark datasets and one real-time multi-spectral satellite dataset. The results are tabulated and analysed using various techniques. Finally we conclude that under the given set of parameters, cuckoo search works efficiently for majority of the dataset and levy flight plays an important role.

Antenna Selection in Interference-Constrained Underlay Cognitive Radios: SEP-Optimal Rule and Performance Benchmarking

In the underlay mode of cognitive radio, secondary users are allowed to transmit when the primary is transmitting, but under tight interference constraints that protect the primary. However, these constraints limit the secondary system performance. Antenna selection (AS)-based multiple antenna techniques, which exploit spatial diversity with less hardware, help improve secondary system performance. We develop a novel and optimal transmit AS rule that minimizes the symbol error probability (SEP) of an average interference-constrained multiple-input-single-output secondary system that operates in the underlay mode. We show that the optimal rule is a non-linear function of the power gain of the channel from the secondary transmit antenna to the primary receiver and from the secondary transmit antenna to the secondary receive antenna. We also propose a simpler, tractable variant of the optimal rule that performs as well as the optimal rule. We then analyze its SEP with L transmit antennas, and extensively benchmark it with several heuristic selection rules proposed in the literature. We also enhance these rules in order to provide a fair comparison, and derive new expressions for their SEPs. The results bring out new inter-relationships between the various rules, and show that the optimal rule can significantly reduce the SEP.

Sequential alternating proximal method for scalable sparse structural SVMs

Structural Support Vector Machines (SSVMs) have recently gained wide prominence in classifying structured and complex objects like parse-trees, image segments and Part-of-Speech (POS) tags. Typical learning algorithms used in training SSVMs result in model parameters which are vectors residing in a large-dimensional feature space. Such a high-dimensional model parameter vector contains many non-zero components which often lead to slow prediction and storage issues. Hence there is a need for sparse parameter vectors which contain a very small number of non-zero components. L1-regularizer and elastic net regularizer have been traditionally used to get sparse model parameters. Though L1-regularized structural SVMs have been studied in the past, the use of elastic net regularizer for structural SVMs has not been explored yet. In this work, we formulate the elastic net SSVM and propose a sequential alternating proximal algorithm to solve the dual formulation. We compare the proposed method with existing methods for L1-regularized Structural SVMs. Experiments on large-scale benchmark datasets show that the proposed dual elastic net SSVM trained using the sequential alternating proximal algorithm scales well and results in highly sparse model parameters while achieving a comparable generalization performance. Hence the proposed sequential alternating proximal algorithm is a competitive method to achieve sparse model parameters and a comparable generalization performance when elastic net regularized Structural SVMs are used on very large datasets.

Benchmarking recognition results on camera captured word image data sets

We have benchmarked the maximum obtainable recognition accuracy on five publicly available standard word image data sets using semi-automated segmentation and a commercial OCR. These images have been cropped from camera captured scene images, born digital images (BDI) and street view images. Using the Matlab based tool developed by us, we have annotated at the pixel level more than 3600 word images from the five data sets. The word images binarized by the tool, as well as by our own midline analysis and propagation of segmentation (MAPS) algorithm are recognized using the trial version of Nuance Omnipage OCR and these two results are compared with the best reported in the literature. The benchmark word recognition rates obtained on ICDAR 2003, Sign evaluation, Street view, Born-digital and ICDAR 2011 data sets are 83.9%, 89.3%, 79.6%, 88.5% and 86.7%, respectively. The results obtained from MAPS binarized word images without the use of any lexicon are 64.5% and 71.7% for ICDAR 2003 and 2011 respectively, and these values are higher than the best reported values in the literature of 61.1% and 41.2%, respectively. MAPS results of 82.8% for BDI 2011 dataset matches the performance of the state of the art method based on power law transform.

Unsupervised feature selection for outlier detection in categorical data using mutual information

Outlier detection in high dimensional categorical data has been a problem of much interest due to the extensive use of qualitative features for describing the data across various application areas. Though there exist various established methods for dealing with the dimensionality aspect through feature selection on numerical data, the categorical domain is actively being explored. As outlier detection is generally considered as an unsupervised learning problem due to lack of knowledge about the nature of various types of outliers, the related feature selection task also needs to be handled in a similar manner. This motivates the need to develop an unsupervised feature selection algorithm for efficient detection of outliers in categorical data. Addressing this aspect, we propose a novel feature selection algorithm based on the mutual information measure and the entropy computation. The redundancy among the features is characterized using the mutual information measure for identifying a suitable feature subset with less redundancy. The performance of the proposed algorithm in comparison with the information gain based feature selection shows its effectiveness for outlier detection. The efficacy of the proposed algorithm is demonstrated on various high-dimensional benchmark data sets employing two existing outlier detection methods.

Feature weighting for clustering by particle swarm optimization

Clustering has been the most popular method for data exploration. Clustering is partitioning the data set into sub-partitions based on some measures say the distance measure, each partition has its own significant information. There are a number of algorithms explored for this purpose, one such algorithm is the Particle Swarm Optimization(PSO) which is a population based heuristic search technique derived from swarm intelligence. In this paper we present an improved version of the Particle Swarm Optimization where, each feature of the data set is given significance accordingly by adding some random weights, which also minimizes the distortions in the dataset if any. The performance of the above proposed algorithm is evaluated using some benchmark datasets from Machine Learning Repository. The experimental results shows that our proposed methodology performs significantly better than the previously performed experiments.