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2000


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Knowledge Discovery in Databases: An Information Retrieval Perspective

Ong, CS.

Malaysian Journal of Computer Science, 13(2):54-63, December 2000 (article)

Abstract
The current trend of increasing capabilities in data generation and collection has resulted in an urgent need for data mining applications, also called knowledge discovery in databases. This paper identifies and examines the issues involved in extracting useful grains of knowledge from large amounts of data. It describes a framework to categorise data mining systems. The author also gives an overview of the issues pertaining to data pre processing, as well as various information gathering methodologies and techniques. The paper covers some popular tools such as classification, clustering, and generalisation. A summary of statistical and machine learning techniques used currently is also provided.

PDF [BibTex]

2000

PDF [BibTex]


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A Simple Iterative Approach to Parameter Optimization

Zien, A., Zimmer, R., Lengauer, T.

Journal of Computational Biology, 7(3,4):483-501, November 2000 (article)

Abstract
Various bioinformatics problems require optimizing several different properties simultaneously. For example, in the protein threading problem, a scoring function combines the values for different parameters of possible sequence-to-structure alignments into a single score to allow for unambiguous optimization. In this context, an essential question is how each property should be weighted. As the native structures are known for some sequences, a partial ordering on optimal alignments to other structures, e.g., derived from structural comparisons, may be used to adjust the weights. To resolve the arising interdependence of weights and computed solutions, we propose a heuristic approach: iterating the computation of solutions (here, threading alignments) given the weights and the estimation of optimal weights of the scoring function given these solutions via systematic calibration methods. For our application (i.e., threading), this iterative approach results in structurally meaningful weights that significantly improve performance on both the training and the test data sets. In addition, the optimized parameters show significant improvements on the recognition rate for a grossly enlarged comprehensive benchmark, a modified recognition protocol as well as modified alignment types (local instead of global and profiles instead of single sequences). These results show the general validity of the optimized weights for the given threading program and the associated scoring contributions.

Web [BibTex]

Web [BibTex]


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Identification of Drug Target Proteins

Zien, A., Küffner, R., Mevissen, T., Zimmer, R., Lengauer, T.

ERCIM News, 43, pages: 16-17, October 2000 (article)

Web [BibTex]

Web [BibTex]


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Engineering Support Vector Machine Kernels That Recognize Translation Initiation Sites

Zien, A., Rätsch, G., Mika, S., Schölkopf, B., Lengauer, T., Müller, K.

Bioinformatics, 16(9):799-807, September 2000 (article)

Abstract
Motivation: In order to extract protein sequences from nucleotide sequences, it is an important step to recognize points at which regions start that code for proteins. These points are called translation initiation sites (TIS). Results: The task of finding TIS can be modeled as a classification problem. We demonstrate the applicability of support vector machines for this task, and show how to incorporate prior biological knowledge by engineering an appropriate kernel function. With the described techniques the recognition performance can be improved by 26% over leading existing approaches. We provide evidence that existing related methods (e.g. ESTScan) could profit from advanced TIS recognition.

Web DOI [BibTex]

Web DOI [BibTex]


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A Meanfield Approach to the Thermodynamics of a Protein-Solvent System with Application to the Oligomerization of the Tumour Suppressor p53.

Noolandi, J., Davison, TS., Vokel, A., Nie, F., Kay, C., Arrowsmith, C.

Proceedings of the National Academy of Sciences of the United States of America, 97(18):9955-9960, August 2000 (article)

Web [BibTex]

Web [BibTex]


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New Support Vector Algorithms

Schölkopf, B., Smola, A., Williamson, R., Bartlett, P.

Neural Computation, 12(5):1207-1245, May 2000 (article)

Abstract
We propose a new class of support vector algorithms for regression and classification. In these algorithms, a parameter {nu} lets one effectively control the number of support vectors. While this can be useful in its own right, the parameterization has the additional benefit of enabling us to eliminate one of the other free parameters of the algorithm: the accuracy parameter {epsilon} in the regression case, and the regularization constant C in the classification case. We describe the algorithms, give some theoretical results concerning the meaning and the choice of {nu}, and report experimental results.

Web DOI [BibTex]

Web DOI [BibTex]


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Bounds on Error Expectation for Support Vector Machines

Vapnik, V., Chapelle, O.

Neural Computation, 12(9):2013-2036, 2000 (article)

Abstract
We introduce the concept of span of support vectors (SV) and show that the generalization ability of support vector machines (SVM) depends on this new geometrical concept. We prove that the value of the span is always smaller (and can be much smaller) than the diameter of the smallest sphere containing th e support vectors, used in previous bounds. We also demonstate experimentally that the prediction of the test error given by the span is very accurate and has direct application in model selection (choice of the optimal parameters of the SVM)

GZIP [BibTex]

GZIP [BibTex]

1994


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Raman and Infrared-Spectra of Solid Chloroflouromethane

Schlueter, S., Davison, T., Anderson, A.

Journal of Raman Spectroscopy, 25, pages: 429-433, 1994 (article)

Abstract
Raman and infrared spectra of solid CH2CIF (Freon 31) were recorded in both the lattice and internal mode regions for samples at temperatures between 12 and 125 K. No evidence of any solid-state phase transition was found, but some thin-film samples deposited at low temperatures appear to exist in a metastable phase. Spectra of the stable phase are compatible with a non-centrosymmetric unit cell containing four molecules. Lattice peaks are assigned on the basis of geometrical and intensity arguments.

Web [BibTex]

1994

Web [BibTex]


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Pruning from Adaptive Regularization

Hansen, LK., Rasmussen, CE.

Neural Computation, 6(6):1222-1231, 1994 (article)

Abstract
Inspired by the recent upsurge of interest in Bayesian methods we consider adaptive regularization. A generalization based scheme for adaptation of regularization parameters is introduced and compared to Bayesian regularization.We show that pruning arises naturally within both adaptive regularization schemes. As model example we have chosen the simplest possible: estimating the mean of a random variable with known variance. Marked similarities are found between the two methods in that they both involve a "noise limit", below which they regularize with infinite weight decay, i.e., they prune.However, pruning is not always beneficial. We show explicitly that both methods in some cases may increase the generalization error. This corresponds to situations where the underlying assumptions of the regularizer are poorly matched to the environment.

PDF PostScript [BibTex]

PDF PostScript [BibTex]