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2008


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New Frontiers in Characterizing Structure and Dynamics by NMR

Nilges, M., Markwick, P., Malliavin, TE., Rieping, W., Habeck, M.

In Computational Structural Biology: Methods and Applications, pages: 655-680, (Editors: Schwede, T. , M. C. Peitsch), World Scientific, New Jersey, NJ, USA, May 2008 (inbook)

Abstract
Nuclear Magnetic Resonance (NMR) spectroscopy has emerged as the method of choice for studying both the structure and the dynamics of biological macromolecule in solution. Despite the maturity of the NMR method for structure determination, its application faces a number of challenges. The method is limited to systems of relatively small molecular mass, data collection times are long, data analysis remains a lengthy procedure, and it is difficult to evaluate the quality of the final structures. The last years have seen significant advances in experimental techniques to overcome or reduce some limitations. The function of bio-macromolecules is determined by both their 3D structure and conformational dynamics. These molecules are inherently flexible systems displaying a broad range of dynamics on time–scales from picoseconds to seconds. NMR is unique in its ability to obtain dynamic information on an atomic scale. The experimental information on structure and dynamics is intricately mixed. It is however difficult to unite both structural and dynamical information into one consistent model, and protocols for the determination of structure and dynamics are performed independently. This chapter deals with the challenges posed by the interpretation of NMR data on structure and dynamics. We will first relate the standard structure calculation methods to Bayesian probability theory. We will then briefly describe the advantages of a fully Bayesian treatment of structure calculation. Then, we will illustrate the advantages of using Bayesian reasoning at least partly in standard structure calculations. The final part will be devoted to interpretation of experimental data on dynamics.

Web [BibTex]

2008

Web [BibTex]


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A Robot System for Biomimetic Navigation: From Snapshots to Metric Embeddings of View Graphs

Franz, MO., Stürzl, W., Reichardt, W., Mallot, HA.

In Robotics and Cognitive Approaches to Spatial Mapping, pages: 297-314, Springer Tracts in Advanced Robotics ; 38, (Editors: Jefferies, M.E. , W.-K. Yeap), Springer, Berlin, Germany, 2008 (inbook)

Abstract
Complex navigation behaviour (way-finding) involves recognizing several places and encoding a spatial relationship between them. Way-finding skills can be classified into a hierarchy according to the complexity of the tasks that can be performed [8]. The most basic form of way-finding is route navigation, followed by topological navigation where several routes are integrated into a graph-like representation. The highest level, survey navigation, is reached when this graph can be embedded into a common reference frame. In this chapter, we present the building blocks for a biomimetic robot navigation system that encompasses all levels of this hierarchy. As a local navigation method, we use scene-based homing. In this scheme, a goal location is characterized either by a panoramic snapshot of the light intensities as seen from the place, or by a record of the distances to the surrounding objects. The goal is found by moving in the direction that minimizes the discrepancy between the recorded intensities or distances and the current sensory input. For learning routes, the robot selects distinct views during exploration that are close enough to be reached by snapshot-based homing. When it encounters already visited places during route learning, it connects the routes and thus forms a topological representation of its environment termed a view graph. The final stage, survey navigation, is achieved by a graph embedding procedure which complements the topologic information of the view graph with odometric position estimates. Calculation of the graph embedding is done with a modified multidimensional scaling algorithm which makes use of distances and angles between nodes.

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PDF PDF DOI [BibTex]

2006


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Prediction of Protein Function from Networks

Shin, H., Tsuda, K.

In Semi-Supervised Learning, pages: 361-376, Adaptive Computation and Machine Learning, (Editors: Chapelle, O. , B. Schölkopf, A. Zien), MIT Press, Cambridge, MA, USA, November 2006 (inbook)

Abstract
In computational biology, it is common to represent domain knowledge using graphs. Frequently there exist multiple graphs for the same set of nodes, representing information from different sources, and no single graph is sufficient to predict class labels of unlabelled nodes reliably. One way to enhance reliability is to integrate multiple graphs, since individual graphs are partly independent and partly complementary to each other for prediction. In this chapter, we describe an algorithm to assign weights to multiple graphs within graph-based semi-supervised learning. Both predicting class labels and searching for weights for combining multiple graphs are formulated into one convex optimization problem. The graph-combining method is applied to functional class prediction of yeast proteins.When compared with individual graphs, the combined graph with optimized weights performs significantly better than any single graph.When compared with the semidefinite programming-based support vector machine (SDP/SVM), it shows comparable accuracy in a remarkably short time. Compared with a combined graph with equal-valued weights, our method could select important graphs without loss of accuracy, which implies the desirable property of integration with selectivity.

Web [BibTex]

2006

Web [BibTex]


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Discrete Regularization

Zhou, D., Schölkopf, B.

In Semi-supervised Learning, pages: 237-250, Adaptive computation and machine learning, (Editors: O Chapelle and B Schölkopf and A Zien), MIT Press, Cambridge, MA, USA, November 2006 (inbook)

Abstract
Many real-world machine learning problems are situated on finite discrete sets, including dimensionality reduction, clustering, and transductive inference. A variety of approaches for learning from finite sets has been proposed from different motivations and for different problems. In most of those approaches, a finite set is modeled as a graph, in which the edges encode pairwise relationships among the objects in the set. Consequently many concepts and methods from graph theory are adopted. In particular, the graph Laplacian is widely used. In this chapter we present a systemic framework for learning from a finite set represented as a graph. We develop discrete analogues of a number of differential operators, and then construct a discrete analogue of classical regularization theory based on those discrete differential operators. The graph Laplacian based approaches are special cases of this general discrete regularization framework. An important thing implied in this framework is that we have a wide choices of regularization on graph in addition to the widely-used graph Laplacian based one.

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PDF Web [BibTex]


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Combining a Filter Method with SVMs

Lal, T., Chapelle, O., Schölkopf, B.

In Feature Extraction: Foundations and Applications, Studies in Fuzziness and Soft Computing, Vol. 207, pages: 439-446, Studies in Fuzziness and Soft Computing ; 207, (Editors: I Guyon and M Nikravesh and S Gunn and LA Zadeh), Springer, Berlin, Germany, 2006 (inbook)

Abstract
Our goal for the competition (feature selection competition NIPS 2003) was to evaluate the usefulness of simple machine learning techniques. We decided to use the correlation criteria as a feature selection method and Support Vector Machines for the classification part. Here we explain how we chose the regularization parameter C of the SVM, how we determined the kernel parameter and how we estimated the number of features used for each data set. All analyzes were carried out on the training sets of the competition data. We choose the data set Arcene as an example to explain the approach step by step. In our view the point of this competition was the construction of a well performing classifier rather than the systematic analysis of a specific approach. This is why our search for the best classifier was only guided by the described methods and that we deviated from the road map at several occasions. All calculations were done with the software Spider [2004].

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PDF DOI [BibTex]


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Embedded methods

Lal, T., Chapelle, O., Weston, J., Elisseeff, A.

In Feature Extraction: Foundations and Applications, pages: 137-165, Studies in Fuzziness and Soft Computing ; 207, (Editors: Guyon, I. , S. Gunn, M. Nikravesh, L. A. Zadeh), Springer, Berlin, Germany, 2006 (inbook)

Abstract
Embedded methods are a relatively new approach to feature selection. Unlike filter methods, which do not incorporate learning, and wrapper approaches, which can be used with arbitrary classifiers, in embedded methods the features selection part can not be separated from the learning part. Existing embedded methods are reviewed based on a unifying mathematical framework.

PDF Web [BibTex]

PDF Web [BibTex]