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2008


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A New Non-monotonic Gradient Projection Method for the Non-negative Least Squares Problem

Kim, D., Sra, S., Dhillon, I.

(TR-08-28), University of Texas, Austin, TX, USA, June 2008 (techreport)

ei

Web [BibTex]

2008


Web [BibTex]


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Flexible Models for Population Spike Trains

Bethge, M., Macke, J., Berens, P., Ecker, A., Tolias, A.

AREADNE 2008: Research in Encoding and Decoding of Neural Ensembles, 2, pages: 52, June 2008 (poster)

ei

PDF [BibTex]

PDF [BibTex]


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Graphical Analysis of NMR Structural Quality and Interactive Contact Map of NOE Assignments in ARIA

Bardiaux, B., Bernard, A., Rieping, W., Habeck, M., Malliavin, T., Nilges, M.

BMC Structural Biology, 8(30):1-5, June 2008 (article)

Abstract
BACKGROUND: The Ambiguous Restraints for Iterative Assignment (ARIA) approach is widely used for NMR structure determination. It is based on simultaneously calculating structures and assigning NOE through an iterative protocol. The final solution consists of a set of conformers and a list of most probable assignments for the input NOE peak list. RESULTS: ARIA was extended with a series of graphical tools to facilitate a detailed analysis of the intermediate and final results of the ARIA protocol. These additional features provide (i) an interactive contact map, serving as a tool for the analysis of assignments, and (ii) graphical representations of structure quality scores and restraint statistics. The interactive contact map between residues can be clicked to obtain information about the restraints and their contributions. Profiles of quality scores are plotted along the protein sequence, and contact maps provide information of the agreement with the data on a residue pair level. CONCLUSIONS: The g raphical tools and outputs described here significantly extend the validation and analysis possibilities of NOE assignments given by ARIA as well as the analysis of the quality of the final structure ensemble. These tools are included in the latest version of ARIA, which is available at http://aria.pasteur.fr. The Web site also contains an installation guide, a user manual and example calculations.

ei

PDF DOI [BibTex]

PDF DOI [BibTex]


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Example-Based Learning for Single-Image Super-Resolution

Kim, K., Kwon, Y.

In DAGM 2008, pages: 456-463, (Editors: Rigoll, G. ), Springer, Berlin, Germany, 30th Annual Symposium of the German Association for Pattern Recognition, June 2008 (inproceedings)

Abstract
This paper proposes a regression-based method for single-image super-resolution. Kernel ridge regression (KRR) is used to estimate the high-frequency details of the underlying high-resolution image. A sparse solution of KRR is found by combining the ideas of kernel matching pursuit and gradient descent, which allows time-complexity to be kept to a moderate level. To resolve the problem of ringing artifacts occurring due to the regularization effect, the regression results are post-processed using a prior model of a generic image class. Experimental results demonstrate the effectiveness of the proposed method.

ei

PDF DOI [BibTex]

PDF DOI [BibTex]


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A Multiple Kernel Learning Approach to Joint Multi-Class Object Detection

Lampert, C., Blaschko, M.

In DAGM 2008, pages: 31-40, (Editors: Rigoll, G. ), Springer, Berlin, Germany, 30th Annual Symposium of the German Association for Pattern Recognition, June 2008, Main Award DAGM 2008 (inproceedings)

Abstract
Most current methods for multi-class object classification and localization work as independent 1-vs-rest classifiers. They decide whether and where an object is visible in an image purely on a per-class basis. Joint learning of more than one object class would generally be preferable, since this would allow the use of contextual information such as co-occurrence between classes. However, this approach is usually not employed because of its computational cost. In this paper we propose a method to combine the efficiency of single class localization with a subsequent decision process that works jointly for all given object classes. By following a multiple kernel learning (MKL) approach, we automatically obtain a sparse dependency graph of relevant object classes on which to base the decision. Experiments on the PASCAL VOC 2006 and 2007 datasets show that the subsequent joint decision step clearly improves the accuracy compared to single class detection.

ei

PDF ZIP Web DOI [BibTex]

PDF ZIP Web DOI [BibTex]


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Natural Evolution Strategies

Wierstra, D., Schaul, T., Peters, J., Schmidhuber, J.

In CEC 2008, pages: 3381-3387, IEEE, Piscataway, NJ, USA, IEEE Congress on Evolutionary Computation, June 2008 (inproceedings)

Abstract
This paper presents natural evolution strategies (NES), a novel algorithm for performing real-valued dasiablack boxpsila function optimization: optimizing an unknown objective function where algorithm-selected function measurements constitute the only information accessible to the method. Natural evolution strategies search the fitness landscape using a multivariate normal distribution with a self-adapting mutation matrix to generate correlated mutations in promising regions. NES shares this property with covariance matrix adaption (CMA), an evolution strategy (ES) which has been shown to perform well on a variety of high-precision optimization tasks. The natural evolution strategies algorithm, however, is simpler, less ad-hoc and more principled. Self-adaptation of the mutation matrix is derived using a Monte Carlo estimate of the natural gradient towards better expected fitness. By following the natural gradient instead of the dasiavanillapsila gradient, we can ensure efficient update steps while preventing early convergence due to overly greedy updates, resulting in reduced sensitivity to local suboptima. We show NES has competitive performance with CMA on unimodal tasks, while outperforming it on several multimodal tasks that are rich in deceptive local optima.

ei

PDF Web DOI [BibTex]

PDF Web DOI [BibTex]


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Pairwise Correlations and Multineuronal Firing Patterns in the Primary Visual Cortex of the Awake, Behaving Macaque

Berens, P., Ecker, A., Subramaniyan, M., Macke, J., Hauck, P., Bethge, M., Tolias, A.

AREADNE 2008: Research in Encoding and Decoding of Neural Ensembles, 2, pages: 48, June 2008 (poster)

ei

PDF [BibTex]

PDF [BibTex]


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Visual saliency re-visited: Center-surround patterns emerge as optimal predictors for human fixation targets

Wichmann, F., Kienzle, W., Schölkopf, B., Franz, M.

Journal of Vision, 8(6):635, 8th Annual Meeting of the Vision Sciences Society (VSS), June 2008 (poster)

Abstract
Humans perceives the world by directing the center of gaze from one location to another via rapid eye movements, called saccades. In the period between saccades the direction of gaze is held fixed for a few hundred milliseconds (fixations). It is primarily during fixations that information enters the visual system. Remarkably, however, after only a few fixations we perceive a coherent, high-resolution scene despite the visual acuity of the eye quickly decreasing away from the center of gaze: This suggests an effective strategy for selecting saccade targets. Top-down effects, such as the observer's task, thoughts, or intentions have an effect on saccadic selection. Equally well known is that bottom-up effects-local image structure-influence saccade targeting regardless of top-down effects. However, the question of what the most salient visual features are is still under debate. Here we model the relationship between spatial intensity patterns in natural images and the response of the saccadic system using tools from machine learning. This allows us to identify the most salient image patterns that guide the bottom-up component of the saccadic selection system, which we refer to as perceptive fields. We show that center-surround patterns emerge as the optimal solution to the problem of predicting saccade targets. Using a novel nonlinear system identification technique we reduce our learned classifier to a one-layer feed-forward network which is surprisingly simple compared to previously suggested models assuming more complex computations such as multi-scale processing, oriented filters and lateral inhibition. Nevertheless, our model is equally predictive and generalizes better to novel image sets. Furthermore, our findings are consistent with neurophysiological hardware in the superior colliculus. Bottom-up visual saliency may thus not be computed cortically as has been thought previously.

ei

Web DOI [BibTex]

Web DOI [BibTex]


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Kernel Methods in Machine Learning

Hofmann, T., Schölkopf, B., Smola, A.

Annals of Statistics, 36(3):1171-1220, June 2008 (article)

Abstract
We review machine learning methods employing positive definite kernels. These methods formulate learning and estimation problems in a reproducing kernel Hilbert space (RKHS) of functions defined on the data domain, expanded in terms of a kernel. Working in linear spaces of function has the benefit of facilitating the construction and analysis of learning algorithms while at the same time allowing large classes of functions. The latter include nonlinear functions as well as functions defined on nonvectorial data.

ei

PDF PDF DOI [BibTex]

PDF PDF DOI [BibTex]


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Cross-validation Optimization for Large Scale Structured Classification Kernel Methods

Seeger, M.

Journal of Machine Learning Research, 9, pages: 1147-1178, June 2008 (article)

Abstract
We propose a highly efficient framework for penalized likelihood kernel methods applied to multi-class models with a large, structured set of classes. As opposed to many previous approaches which try to decompose the fitting problem into many smaller ones, we focus on a Newton optimization of the complete model, making use of model structure and linear conjugate gradients in order to approximate Newton search directions. Crucially, our learning method is based entirely on matrix-vector multiplication primitives with the kernel matrices and their derivatives, allowing straightforward specialization to new kernels, and focusing code optimization efforts to these primitives only. Kernel parameters are learned automatically, by maximizing the cross-validation log likelihood in a gradient-based way, and predictive probabilities are estimated. We demonstrate our approach on large scale text classification tasks with hierarchical structure on thousands of classes, achieving state-of-the-art results in an order of magnitude less time than previous work.

ei

PDF PDF [BibTex]

PDF PDF [BibTex]


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Partitioning of Image Datasets using Discriminative Context Information

Lampert, CH.

In CVPR 2008, pages: 1-8, IEEE Computer Society, Los Alamitos, CA, USA, IEEE Computer Society Conference on Computer Vision and Pattern Recognition, June 2008 (inproceedings)

Abstract
We propose a new method to partition an unlabeled dataset, called Discriminative Context Partitioning (DCP). It is motivated by the idea of splitting the dataset based only on how well the resulting parts can be separated from a context class of disjoint data points. This is in contrast to typical clustering techniques like K-means that are based on a generative model by implicitly or explicitly searching for modes in the distribution of samples. The discriminative criterion in DCP avoids the problems that density based methods have when the a priori assumption of multimodality is violated, when the number of samples becomes small in relation to the dimensionality of the feature space, or if the cluster sizes are strongly unbalanced. We formulate DCP‘s separation property as a large-margin criterion, and show how the resulting optimization problem can be solved efficiently. Experiments on the MNIST and USPS datasets of handwritten digits and on a subset of the Caltech256 dataset show that, given a suitable context, DCP can achieve good results even in situation where density-based clustering techniques fail.

ei

PDF Web DOI [BibTex]

PDF Web DOI [BibTex]


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Non-monotonic Poisson Likelihood Maximization

Sra, S., Kim, D., Schölkopf, B.

(170), Max-Planck Institute for Biological Cybernetics, Tübingen, Germany, June 2008 (techreport)

Abstract
This report summarizes the theory and some main applications of a new non-monotonic algorithm for maximizing a Poisson Likelihood, which for Positron Emission Tomography (PET) is equivalent to minimizing the associated Kullback-Leibler Divergence, and for Transmission Tomography is similar to maximizing the dual of a maximum entropy problem. We call our method non-monotonic maximum likelihood (NMML) and show its application to different problems such as tomography and image restoration. We discuss some theoretical properties such as convergence for our algorithm. Our experimental results indicate that speedups obtained via our non-monotonic methods are substantial.

ei

PDF [BibTex]

PDF [BibTex]


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Correlational Spectral Clustering

Blaschko, MB., Lampert, CH.

In CVPR 2008, pages: 1-8, IEEE Computer Society, Los Alamitos, CA, USA, IEEE Computer Society Conference on Computer Vision and Pattern Recognition, June 2008 (inproceedings)

Abstract
We present a new method for spectral clustering with paired data based on kernel canonical correlation analysis, called correlational spectral clustering. Paired data are common in real world data sources, such as images with text captions. Traditional spectral clustering algorithms either assume that data can be represented by a single similarity measure, or by co-occurrence matrices that are then used in biclustering. In contrast, the proposed method uses separate similarity measures for each data representation, and allows for projection of previously unseen data that are only observed in one representation (e.g. images but not text). We show that this algorithm generalizes traditional spectral clustering algorithms and show consistent empirical improvement over spectral clustering on a variety of datasets of images with associated text.

ei

PDF Web DOI [BibTex]

PDF Web DOI [BibTex]


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Approximate Dynamic Programming with Gaussian Processes

Deisenroth, M., Peters, J., Rasmussen, C.

In ACC 2008, pages: 4480-4485, IEEE Service Center, Piscataway, NJ, USA, 2008 American Control Conference, June 2008 (inproceedings)

Abstract
In general, it is difficult to determine an optimal closed-loop policy in nonlinear control problems with continuous-valued state and control domains. Hence, approximations are often inevitable. The standard method of discretizing states and controls suffers from the curse of dimensionality and strongly depends on the chosen temporal sampling rate. In this paper, we introduce Gaussian process dynamic programming (GPDP) and determine an approximate globally optimal closed-loop policy. In GPDP, value functions in the Bellman recursion of the dynamic programming algorithm are modeled using Gaussian processes. GPDP returns an optimal statefeedback for a finite set of states. Based on these outcomes, we learn a possibly discontinuous closed-loop policy on the entire state space by switching between two independently trained Gaussian processes. A binary classifier selects one Gaussian process to predict the optimal control signal. We show that GPDP is able to yield an almost optimal solution to an LQ problem using few sample points. Moreover, we successfully apply GPDP to the underpowered pendulum swing up, a complex nonlinear control problem.

ei

PDF Web [BibTex]

PDF Web [BibTex]


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Beyond Sliding Windows: Object Localization by Efficient Subwindow Search

Lampert, C., Blaschko, M., Hofmann, T.

In CVPR 2008, pages: 1-8, IEEE Computer Society, Los Alamitos, CA, USA, IEEE Computer Society Conference on Computer Vision and Pattern Recognition, June 2008, Best paper award (inproceedings)

Abstract
Most successful object recognition systems rely on binary classification, deciding only if an object is present or not, but not providing information on the actual object location. To perform localization, one can take a sliding window approach, but this strongly increases the computational cost, because the classifier function has to be evaluated over a large set of candidate subwindows. In this paper, we propose a simple yet powerful branchand- bound scheme that allows efficient maximization of a large class of classifier functions over all possible subimages. It converges to a globally optimal solution typically in sublinear time. We show how our method is applicable to different object detection and retrieval scenarios. The achieved speedup allows the use of classifiers for localization that formerly were considered too slow for this task, such as SVMs with a spatial pyramid kernel or nearest neighbor classifiers based on the 2-distance. We demonstrate state-of-the-art performance of the resulting systems on the UIUC Cars dataset, the PASCAL VOC 2006 dataset and in the PASCAL VOC 2007 competition.

ei

PDF PDF Web DOI [BibTex]

PDF PDF Web DOI [BibTex]


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Computed Torque Control with Nonparametric Regression Models

Nguyen-Tuong, D., Seeger, M., Peters, J.

In ACC 2008, pages: 212-217, IEEE Service Center, Piscataway, NJ, USA, 2008 American Control Conference, June 2008 (inproceedings)

Abstract
Computed torque control allows the design of considerably more precise, energy-efficient and compliant controls for robots. However, the major obstacle is the requirement of an accurate model for torque generation, which cannot be obtained in some cases using rigid-body formulations due to unmodeled nonlinearities, such as complex friction or actuator dynamics. In such cases, models approximated from robot data present an appealing alternative. In this paper, we compare two nonparametric regression methods for model approximation, i.e., locally weighted projection regression (LWPR) and Gaussian process regression (GPR). While locally weighted regression was employed for real-time model estimation in learning adaptive control, Gaussian process regression has not been used in control to-date due to high computational requirements. The comparison includes the assessment of model approximation for both regression methods using data originated from SARCOS robot arm, as well as an evaluation of the robot tracking p erformance in computed torque control employing the approximated models. Our results show that GPR can be applied for real-time control achieving higher accuracy. However, for the online learning LWPR is superior by reason of lower computational requirements.

ei

PDF Web DOI [BibTex]

PDF Web DOI [BibTex]


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Multi-Classification by Categorical Features via Clustering

Seldin, Y., Tishby, N.

In In the proceedings of the 25th International Conference on Machine Learning (ICML 2008), pages: 920-927, 25th International Conference on Machine Learning (ICML), June 2008 (inproceedings)

Abstract
We derive a generalization bound for multi-classification schemes based on grid clustering in categorical parameter product spaces. Grid clustering partitions the parameter space in the form of a Cartesian product of partitions for each of the parameters. The derived bound provides a means to evaluate clustering solutions in terms of the generalization power of a built-on classifier. For classification based on a single feature the bound serves to find a globally optimal classification rule. Comparison of the generalization power of individual features can then be used for feature ranking. Our experiments show that in this role the bound is much more precise than mutual information or normalized correlation indices.

ei

PDF Web [BibTex]

PDF Web [BibTex]


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A Kernel Test of Nonlinear Granger Causality

Sun, X.

In Proceedings of the Workshop on Inference and Estimation in Probabilistic Time-Series Models, pages: 79-89, (Editors: Barber, D. , A. T. Cemgil, S. Chiappa), Isaac Newton Institute for Mathematical Sciences, Cambridge, United Kingdom, Workshop on Inference and Estimation in Probabilistic Time-Series Models, June 2008 (inproceedings)

Abstract
We present a novel test of nonlinear Granger causality in bivariate time series. The trace norm of conditional covariance operators is used to capture the prediction errors. Based on this measure, a subsampling-based multiple testing procedure tests the prediction improvement of one time series by the other one. The distributional properties of the resulting p-values reveal the direction of Granger causality. Encouraging results of experiments with simulated and real-world data support our approach.

ei

PDF [BibTex]

PDF [BibTex]


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Analysis of Pattern Recognition Methods in Classifying Bold Signals in Monkeys at 7-Tesla

Ku, S., Gretton, A., Macke, J., Tolias, A., Logothetis, N.

AREADNE 2008: Research in Encoding and Decoding of Neural Ensembles, 2, pages: 67, June 2008 (poster)

Abstract
Pattern recognition methods have shown that fMRI data can reveal significant information about brain activity. For example, in the debate of how object-categories are represented in the brain, multivariate analysis has been used to provide evidence of distributed encoding schemes. Many follow-up studies have employed different methods to analyze human fMRI data with varying degrees of success. In this study we compare four popular pattern recognition methods: correlation analysis, support-vector machines (SVM), linear discriminant analysis and Gaussian naïve Bayes (GNB), using data collected at high field (7T) with higher resolution than usual fMRI studies. We investigate prediction performance on single trials and for averages across varying numbers of stimulus presentations. The performance of the various algorithms depends on the nature of the brain activity being categorized: for several tasks, many of the methods work well, whereas for others, no methods perform above chance level. An important factor in overall classification performance is careful preprocessing of the data, including dimensionality reduction, voxel selection, and outlier elimination.

ei

[BibTex]

[BibTex]


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Thin-Plate Splines Between Riemannian Manifolds

Steinke, F., Hein, M., Schölkopf, B.

Workshop on Geometry and Statistics of Shapes, June 2008 (talk)

Abstract
With the help of differential geometry we describe a framework to define a thin-plate spline like energy for maps between arbitrary Riemannian manifolds. The so-called Eells energy only depends on the intrinsic geometry of the input and output manifold, but not on their respective representation. The energy can then be used for regression between manifolds, we present results for cases where the outputs are rotations, sets of angles, or points on 3D surfaces. In the future we plan to also target regression where the output is an element of "shape space", understood as a Riemannian manifold. One could also further explore the meaning of the Eells energy when applied to diffeomorphisms between shapes, especially with regard to its potential use as a distance measure between shapes that does not depend on the embedding or the parametrisation of the shapes.

ei

Web [BibTex]

Web [BibTex]


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Bayesian Color Constancy Revisited

Gehler, P., Rother, C., Blake, A., Minka, T., Sharp, T.

In IEEE Computer Society Conference on Computer Vision and Pattern Recognition, CVPR, June 2008, http://dx.doi.org/10.1109/CVPR.2008.4587765 (inproceedings)

ei

website+code+data pdf [BibTex]

website+code+data pdf [BibTex]


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Reinforcement Learning of Motor Skills with Policy Gradients

Peters, J., Schaal, S.

Neural Networks, 21(4):682-697, May 2008 (article)

ei

PDF Web DOI [BibTex]


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Information Consistency of Nonparametric Gaussian Process Methods

Seeger, MW., Kakade, SM., Foster, DP.

IEEE Transactions on Information Theory, 54(5):2376-2382, May 2008 (article)

Abstract
Abstract—Bayesian nonparametric models are widely and successfully used for statistical prediction. While posterior consistency properties are well studied in quite general settings, results have been proved using abstract concepts such as metric entropy, and they come with subtle conditions which are hard to validate and not intuitive when applied to concrete models. Furthermore, convergence rates are difficult to obtain. By focussing on the concept of information consistency for Bayesian Gaussian process (GP)models, consistency results and convergence rates are obtained via a regret bound on cumulative log loss. These results depend strongly on the covariance function of the prior process, thereby giving a novel interpretation to penalization with reproducing kernel Hilbert space norms and to commonly used covariance function classes and their parameters. The proof of the main result employs elementary convexity arguments only. A theorem of Widom is used in order to obtain precise convergence rates for several covariance functions widely used in practice.

ei

Web DOI [BibTex]

Web DOI [BibTex]


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Real-time Learning of Resolved Velocity Control on a Mitsubishi PA-10

Peters, J., Nguyen-Tuong, D.

In ICRA 2008, pages: 2872-2877, IEEE Service Center, Piscataway, NJ, USA, 2008 IEEE International Conference on Robotics and Automation, May 2008 (inproceedings)

Abstract
Learning inverse kinematics has long been fascinating the robot learning community. While humans acquire this transformation to complicated tool spaces with ease, it is not a straightforward application for supervised learning algorithms due to non-convex learning problem. However, the key insight that the problem can be considered convex in small local regions allows the application of locally linear learning methods. Nevertheless, the local solution of the problem depends on the data distribution which can result into inconsistent global solutions with large model discontinuities. While this problem can be treated in various ways in offline learning, it poses a serious problem for online learning. Previous approaches to the real-time learning of inverse kinematics avoid this problem using smart data generation, such as the learner biasses its own solution. Such biassed solutions can result into premature convergence, and from the resulting solution it is often hard to understand what has been learned in tha t local region. This paper improves and solves this problem by presenting a learning algorithm which can deal with this inconsistency through re-weighting the data online. Furthermore, we show that our algorithms work not only in simulation, but we present real-time learning results on a physical Mitsubishi PA-10 robot arm.

ei

PDF Web DOI [BibTex]

PDF Web DOI [BibTex]


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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.

ei

Web [BibTex]

Web [BibTex]


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Learning resolved velocity control

Peters, J.

2008 IEEE International Conference on Robotics and Automation (ICRA), May 2008 (talk)

ei

Web [BibTex]

Web [BibTex]


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Causal inference from statistical data

Sun, X.

Biologische Kybernetik, Technische Hochschule Karlsruhe, Karlsruhe, Germany, April 2008 (phdthesis)

ei

Web [BibTex]

Web [BibTex]


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Pairwise Correlations and Multineuronal Firing Patterns in Primary Visual Cortex

Berens, P.

Biologische Kybernetik, Eberhard Karls Universität Tübingen, Tübingen, Germany, April 2008 (diplomathesis)

ei

[BibTex]

[BibTex]


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Relating the Thermodynamic Arrow of Time to the Causal Arrow

Allahverdyan, A., Janzing, D.

Journal of Statistical Mechanics, 2008(P04001):1-21, April 2008 (article)

Abstract
Consider a Hamiltonian system that consists of a slow subsystem S and a fast subsystem F. The autonomous dynamics of S is driven by an effective Hamiltonian, but its thermodynamics is unexpected. We show that a well-defined thermodynamic arrow of time (second law) emerges for S whenever there is a well-defined causal arrow from S to F and the back-action is negligible. This is because the back-action of F on S is described by a non-globally Hamiltonian Born–Oppenheimer term that violates the Liouville theorem, and makes the second law inapplicable to S. If S and F are mixing, under the causal arrow condition they are described by microcanonical distributions P(S) and P(S|F). Their structure supports a causal inference principle proposed recently in machine learning.

ei

Web DOI [BibTex]

Web DOI [BibTex]


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Generalization and Similarity in Exemplar Models of Categorization: Insights from Machine Learning

Jäkel, F., Schölkopf, B., Wichmann, F.

Psychonomic Bulletin and Review, 15(2):256-271, April 2008 (article)

Abstract
Exemplar theories of categorization depend on similarity for explaining subjects’ ability to generalize to new stimuli. A major criticism of exemplar theories concerns their lack of abstraction mechanisms and thus, seemingly, generalization ability. Here, we use insights from machine learning to demonstrate that exemplar models can actually generalize very well. Kernel methods in machine learning are akin to exemplar models and very successful in real-world applications. Their generalization performance depends crucially on the chosen similaritymeasure. While similarity plays an important role in describing generalization behavior it is not the only factor that controls generalization performance. In machine learning, kernel methods are often combined with regularization techniques to ensure good generalization. These same techniques are easily incorporated in exemplar models. We show that the Generalized Context Model (Nosofsky, 1986) and ALCOVE (Kruschke, 1992) are closely related to a statistical model called kernel logistic regression. We argue that generalization is central to the enterprise of understanding categorization behavior and suggest how insights from machine learning can offer some guidance. Keywords: kernel, similarity, regularization, generalization, categorization.

ei

PDF Web DOI [BibTex]


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Bayesian methods for protein structure determination

Habeck, M.

Machine Learning in Structural Bioinformatics, April 2008 (talk)

ei

Web [BibTex]

Web [BibTex]


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Graph Mining with Variational Dirichlet Process Mixture Models

Tsuda, K., Kurihara, K.

In SDM 2008, pages: 432-442, (Editors: Zaki, M. J.), Society for Industrial and Applied Mathematics, Philadelphia, PA, USA, 8th SIAM International Conference on Data Mining, April 2008 (inproceedings)

Abstract
Graph data such as chemical compounds and XML documents are getting more common in many application domains. A main difficulty of graph data processing lies in the intrinsic high dimensionality of graphs, namely, when a graph is represented as a binary feature vector of indicators of all possible subgraph patterns, the dimensionality gets too large for usual statistical methods. We propose a nonparametric Bayesian method for clustering graphs and selecting salient patterns at the same time. Variational inference is adopted here, because sampling is not applicable due to extremely high dimensionality. The feature set minimizing the free energy is efficiently collected with the DFS code tree, where the generation of useless subgraphs is suppressed by a tree pruning condition. In experiments, our method is compared with a simpler approach based on frequent subgraph mining, and graph kernels.

ei

PDF Web [BibTex]

PDF Web [BibTex]


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A Kernel Method for the Two-sample Problem

Gretton, A., Borgwardt, K., Rasch, M., Schölkopf, B., Smola, A.

(157), Max-Planck-Institute for Biological Cybernetics Tübingen, April 2008 (techreport)

Abstract
We propose a framework for analyzing and comparing distributions, allowing us to design statistical tests to determine if two samples are drawn from different distributions. Our test statistic is the largest difference in expectations over functions in the unit ball of a reproducing kernel Hilbert space (RKHS). We present two tests based on large deviation bounds for the test statistic, while a third is based on the asymptotic distribution of this statistic. The test statistic can be computed in quadratic time, although efficient linear time approximations are available. Several classical metrics on distributions are recovered when the function space used to compute the difference in expectations is allowed to be more general (eg.~a Banach space). We apply our two-sample tests to a variety of problems, including attribute matching for databases using the Hungarian marriage method, where they perform strongly. Excellent performance is also obtained when comparing distributions over graphs, for which these are the first such tests.

ei

PDF [BibTex]

PDF [BibTex]


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Manifold-valued Thin-plate Splines with Applications in Computer Graphics

Steinke, F., Hein, M., Peters, J., Schölkopf, B.

Computer Graphics Forum, 27(2):437-448, April 2008 (article)

Abstract
We present a generalization of thin-plate splines for interpolation and approximation of manifold-valued data, and demonstrate its usefulness in computer graphics with several applications from different fields. The cornerstone of our theoretical framework is an energy functional for mappings between two Riemannian manifolds which is independent of parametrization and respects the geometry of both manifolds. If the manifolds are Euclidean, the energy functional reduces to the classical thin-plate spline energy. We show how the resulting optimization problems can be solved efficiently in many cases. Our example applications range from orientation interpolation and motion planning in animation over geometric modelling tasks to color interpolation.

ei

PDF AVI Web DOI [BibTex]


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Model-Based Reinforcement Learning with Continuous States and Actions

Deisenroth, M., Rasmussen, C., Peters, J.

In ESANN 2008, pages: 19-24, (Editors: Verleysen, M. ), d-side, Evere, Belgium, European Symposium on Artificial Neural Networks, April 2008 (inproceedings)

Abstract
Finding an optimal policy in a reinforcement learning (RL) framework with continuous state and action spaces is challenging. Approximate solutions are often inevitable. GPDP is an approximate dynamic programming algorithm based on Gaussian process (GP) models for the value functions. In this paper, we extend GPDP to the case of unknown transition dynamics. After building a GP model for the transition dynamics, we apply GPDP to this model and determine a continuous-valued policy in the entire state space. We apply the resulting controller to the underpowered pendulum swing up. Moreover, we compare our results on this RL task to a nearly optimal discrete DP solution in a fully known environment.

ei

PDF Web [BibTex]

PDF Web [BibTex]


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Learning Inverse Dynamics: A Comparison

Nguyen-Tuong, D., Peters, J., Seeger, M., Schölkopf, B.

In Advances in Computational Intelligence and Learning: Proceedings of the European Symposium on Artificial Neural Networks, pages: 13-18, (Editors: M Verleysen), d-side, Evere, Belgium, 16th European Symposium on Artificial Neural Networks (ESANN), April 2008 (inproceedings)

Abstract
While it is well-known that model can enhance the control performance in terms of precision or energy efficiency, the practical application has often been limited by the complexities of manually obtaining sufficiently accurate models. In the past, learning has proven a viable alternative to using a combination of rigid-body dynamics and handcrafted approximations of nonlinearities. However, a major open question is what nonparametric learning method is suited best for learning dynamics? Traditionally, locally weighted projection regression (LWPR), has been the standard method as it is capable of online, real-time learning for very complex robots. However, while LWPR has had significant impact on learning in robotics, alternative nonparametric regression methods such as support vector regression (SVR) and Gaussian processes regression (GPR) offer interesting alternatives with fewer open parameters and potentially higher accuracy. In this paper, we evaluate these three alternatives for model learning. Our comparison consists out of the evaluation of learning quality for each regression method using original data from SARCOS robot arm, as well as the robot tracking performance employing learned models. The results show that GPR and SVR achieve a superior learning precision and can be applied for real-time control obtaining higher accuracy. However, for the online learning LWPR presents the better method due to its lower computational requirements.

ei

PDF Web [BibTex]

PDF Web [BibTex]


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The Metric Nearness Problem

Brickell, J., Dhillon, I., Sra, S., Tropp, J.

SIAM Journal on Matrix Analysis and Applications, 30(1):375-396, April 2008 (article)

Abstract
Metric nearness refers to the problem of optimally restoring metric properties to distance measurements that happen to be nonmetric due to measurement errors or otherwise. Metric data can be important in various settings, for example, in clustering, classification, metric-based indexing, query processing, and graph theoretic approximation algorithms. This paper formulates and solves the metric nearness problem: Given a set of pairwise dissimilarities, find a “nearest” set of distances that satisfy the properties of a metric—principally the triangle inequality. For solving this problem, the paper develops efficient triangle fixing algorithms that are based on an iterative projection method. An intriguing aspect of the metric nearness problem is that a special case turns out to be equivalent to the all pairs shortest paths problem. The paper exploits this equivalence and develops a new algorithm for the latter problem using a primal-dual method. Applications to graph clustering are provided as an illustratio n. We include experiments that demonstrate the computational superiority of triangle fixing over general purpose convex programming software. Finally, we conclude by suggesting various useful extensions and generalizations to metric nearness.

ei

Web DOI [BibTex]

Web DOI [BibTex]


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Bayesian Inference and Optimal Design for the Sparse Linear Model

Seeger, MW.

Journal of Machine Learning Research, 9, pages: 759-813, April 2008 (article)

Abstract
The linear model with sparsity-favouring prior on the coefficients has important applications in many different domains. In machine learning, most methods to date search for maximum a posteriori sparse solutions and neglect to represent posterior uncertainties. In this paper, we address problems of Bayesian optimal design (or experiment planning), for which accurate estimates of uncertainty are essential. To this end, we employ expectation propagation approximate inference for the linear model with Laplace prior, giving new insight into numerical stability properties and proposing a robust algorithm. We also show how to estimate model hyperparameters by empirical Bayesian maximisation of the marginal likelihood, and propose ideas in order to scale up the method to very large underdetermined problems. We demonstrate the versatility of our framework on the application of gene regulatory network identification from micro-array expression data, where both the Laplace prior and the active experimental design approach are shown to result in significant improvements. We also address the problem of sparse coding of natural images, and show how our framework can be used for compressive sensing tasks.

ei

PDF PDF [BibTex]

PDF PDF [BibTex]


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Consistency of Spectral Clustering

von Luxburg, U., Belkin, M., Bousquet, O.

Annals of Statistics, 36(2):555-586, April 2008 (article)

Abstract
Consistency is a key property of statistical algorithms when the data is drawn from some underlying probability distribution. Surprisingly, despite decades of work, little is known about consistency of most clustering algorithms. In this paper we investigate consistency of the popular family of spectral clustering algorithms, which clusters the data with the help of eigenvectors of graph Laplacian matrices. We develop new methods to establish that for increasing sample size, those eigenvectors converge to the eigenvectors of certain limit operators. As a result we can prove that one of the two major classes of spectral clustering (normalized clustering) converges under very general conditions, while the other (unnormalized clustering) is only consistent under strong additional assumptions, which are not always satisfied in real data. We conclude that our analysis provides strong evidence for the superiority of normalized spectral clustering.

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PDF DOI [BibTex]

PDF DOI [BibTex]


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Plant Classification from Bat-Like Echolocation Signals

Yovel, Y., Franz, MO., Stilz, P., Schnitzler, H-U.

PLoS Computational Biology, 4(3, e1000032):1-13, March 2008 (article)

Abstract
Classification of plants according to their echoes is an elementary component of bat behavior that plays an important role in spatial orientation and food acquisition. Vegetation echoes are, however, highly complex stochastic signals: from an acoustical point of view, a plant can be thought of as a three-dimensional array of leaves reflecting the emitted bat call. The received echo is therefore a superposition of many reflections. In this work we suggest that the classification of these echoes might not be such a troublesome routine for bats as formerly thought. We present a rather simple approach to classifying signals from a large database of plant echoes that were created by ensonifying plants with a frequency-modulated bat-like ultrasonic pulse. Our algorithm uses the spectrogram of a single echo from which it only uses features that are undoubtedly accessible to bats. We used a standard machine learning algorithm (SVM) to automatically extract suitable linear combinations of time and frequency cues from the spectrograms such that classification with high accuracy is enabled. This demonstrates that ultrasonic echoes are highly informative about the species membership of an ensonified plant, and that this information can be extracted with rather simple, biologically plausible analysis. Thus, our findings provide a new explanatory basis for the poorly understood observed abilities of bats in classifying vegetation and other complex objects.

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Web DOI [BibTex]

Web DOI [BibTex]


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The role of stimulus correlations for population decoding in the retina

Schwartz, G., Macke, J., Berry, M.

Computational and Systems Neuroscience 2008 (COSYNE 2008), 5, pages: 172, March 2008 (poster)

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PDF Web [BibTex]

PDF Web [BibTex]


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Causal Reasoning by Evaluating the Complexity of Conditional Densities with Kernel Methods

Sun, X., Janzing, D., Schölkopf, B.

Neurocomputing, 71(7-9):1248-1256, March 2008 (article)

Abstract
We propose a method to quantify the complexity of conditional probability measures by a Hilbert space seminorm of the logarithm of its density. The concept of reproducing kernel Hilbert spaces (RKHSs) is a flexible tool to define such a seminorm by choosing an appropriate kernel. We present several examples with artificial data sets where our kernel-based complexity measure is consistent with our intuitive understanding of complexity of densities. The intention behind the complexity measure is to provide a new approach to inferring causal directions. The idea is that the factorization of the joint probability measure P(effect, cause) into P(effect|cause)P(cause) leads typically to "simpler" and "smoother" terms than the factorization into P(cause|effect)P(effect). Since the conventional constraint-based approach of causal discovery is not able to determine the causal direction between only two variables, our inference principle can in particular be useful when combined with other existing methods. We provide several simple examples with real-world data where the true causal directions indeed lead to simpler (conditional) densities.

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Web DOI [BibTex]


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Natural Actor-Critic

Peters, J., Schaal, S.

Neurocomputing, 71(7-9):1180-1190, March 2008 (article)

Abstract
In this paper, we suggest a novel reinforcement learning architecture, the Natural Actor-Critic. The actor updates are achieved using stochastic policy gradients em- ploying Amari’s natural gradient approach, while the critic obtains both the natural policy gradient and additional parameters of a value function simultaneously by lin- ear regression. We show that actor improvements with natural policy gradients are particularly appealing as these are independent of coordinate frame of the chosen policy representation, and can be estimated more efficiently than regular policy gra- dients. The critic makes use of a special basis function parameterization motivated by the policy-gradient compatible function approximation. We show that several well-known reinforcement learning methods such as the original Actor-Critic and Bradtke’s Linear Quadratic Q-Learning are in fact Natural Actor-Critic algorithms. Empirical evaluations illustrate the effectiveness of our techniques in comparison to previous methods, and also demonstrate their applicability for learning control on an anthropomorphic robot arm.

ei

PDF PDF DOI [BibTex]

PDF PDF DOI [BibTex]


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Inferring Spike Trains From Local Field Potentials

Rasch, M., Gretton, A., Murayama, Y., Maass, W., Logothetis, N.

Journal of Neurophysiology, 99(3):1461-1476, March 2008 (article)

Abstract
We investigated whether it is possible to infer spike trains solely on the basis of the underlying local field potentials (LFPs). Using support vector machines and linear regression models, we found that in the primary visual cortex (V1) of monkeys, spikes can indeed be inferred from LFPs, at least with moderate success. Although there is a considerable degree of variation across electrodes, the low-frequency structure in spike trains (in the 100-ms range) can be inferred with reasonable accuracy, whereas exact spike positions are not reliably predicted. Two kinds of features of the LFP are exploited for prediction: the frequency power of bands in the high gamma-range (40–90 Hz) and information contained in lowfrequency oscillations ( 10 Hz), where both phase and power modulations are informative. Information analysis revealed that both features code (mainly) independent aspects of the spike-to-LFP relationship, with the low-frequency LFP phase coding for temporally clustered spiking activity. Although both features and prediction quality are similar during seminatural movie stimuli and spontaneous activity, prediction performance during spontaneous activity degrades much more slowly with increasing electrode distance. The general trend of data obtained with anesthetized animals is qualitatively mirrored in that of a more limited data set recorded in V1 of non-anesthetized monkeys. In contrast to the cortical field potentials, thalamic LFPs (e.g., LFPs derived from recordings in the dorsal lateral geniculate nucleus) hold no useful information for predicting spiking activity.

ei

Web DOI [BibTex]

Web DOI [BibTex]


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ISD: A Software Package for Bayesian NMR Structure Calculation

Rieping, W., Nilges, M., Habeck, M.

Bioinformatics, 24(8):1104-1105, February 2008 (article)

Abstract
SUMMARY: The conventional approach to calculating biomolecular structures from nuclear magnetic resonance (NMR) data is often viewed as subjective due to its dependence on rules of thumb for deriving geometric constraints and suitable values for theory parameters from noisy experimental data. As a result, it can be difficult to judge the precision of an NMR structure in an objective manner. The Inferential Structure Determination (ISD) framework, which has been introduced recently, addresses this problem by using Bayesian inference to derive a probability distribution that represents both the unknown structure and its uncertainty. It also determines additional unknowns, such as theory parameters, that normally need be chosen empirically. Here we give an overview of the ISD software package, which implements this methodology. AVAILABILITY: The program is available at http://www.bioc.cam.ac.uk/isd

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Web DOI [BibTex]

Web DOI [BibTex]


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Probabilistic Structure Calculation

Nilges, M., Habeck, M., Rieping, W.

Comptes Rendus Chimie, 11(4-5):356-369, February 2008 (article)

Abstract
Molecular structures are usually calculated from experimental data with some method of energy minimisation or non-linear optimisation. Key aims of a structure calculation are to estimate the coordinate uncertainty, and to provide a meaningful measure of the quality of the fit to the data. We discuss approaches to optimally combine prior information and experimental data and the connection to probability theory. We analyse the appropriate statistics for NOEs and NOE-derived distances, and the related question of restraint potentials. Finally, we will discuss approaches to determine the appropriate weight on the experimental evidence and to obtain in this way an estimate of the data quality from the structure calculation. Whereas objective estimates of coordinates and their uncertainties can only be obtained by a full Bayesian treatment of the problem, standard structure calculation methods continue to play an important role. To obtain the full benefit of these methods, they should be founded on a rigorous Baye sian analysis.

ei

Web DOI [BibTex]

Web DOI [BibTex]


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Fast Projection-based Methods for the Least Squares Nonnegative Matrix Approximation Problem

Kim, D., Sra, S., Dhillon, I.

Statistical Analysis and Data Mining, 1(1):38-51, February 2008 (article)

Abstract
Nonnegative matrix approximation (NNMA) is a popular matrix decomposition technique that has proven to be useful across a diverse variety of fields with applications ranging from document analysis and image processing to bioinformatics and signal processing. Over the years, several algorithms for NNMA have been proposed, e.g. Lee and Seung‘s multiplicative updates, alternating least squares (ALS), and gradient descent-based procedures. However, most of these procedures suffer from either slow convergence, numerical instability, or at worst, serious theoretical drawbacks. In this paper, we develop a new and improved algorithmic framework for the least-squares NNMA problem, which is not only theoretically well-founded, but also overcomes many deficiencies of other methods. Our framework readily admits powerful optimization techniques and as concrete realizations we present implementations based on the Newton, BFGS and conjugate gradient methods. Our algorithms provide numerical resu lts supe rior to both Lee and Seung‘s method as well as to the alternating least squares heuristic, which was reported to work well in some situations but has no theoretical guarantees[1]. Our approach extends naturally to include regularization and box-constraints without sacrificing convergence guarantees. We present experimental results on both synthetic and real-world datasets that demonstrate the superiority of our methods, both in terms of better approximations as well as computational efficiency.

ei

Web DOI [BibTex]

Web DOI [BibTex]


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A Unifying Probabilistic Framework for Analyzing Residual Dipolar Couplings

Habeck, M., Nilges, M., Rieping, W.

Journal of Biomolecular NMR, 40(2):135-144, February 2008 (article)

Abstract
Residual dipolar couplings provide complementary information to the nuclear Overhauser effect measurements that are traditionally used in biomolecular structure determination by NMR. In a de novo structure determination, however, lack of knowledge about the degree and orientation of molecular alignment complicates the analysis of dipolar coupling data. We present a probabilistic framework for analyzing residual dipolar couplings and demonstrate that it is possible to estimate the atomic coordinates, the complete molecular alignment tensor, and the error of the couplings simultaneously. As a by-product, we also obtain estimates of the uncertainty in the coordinates and the alignment tensor. We show that our approach encompasses existing methods for determining the alignment tensor as special cases, including least squares estimation, histogram fitting, and elimination of an explicit alignment tensor in the restraint energy.

ei

PDF DOI [BibTex]

PDF DOI [BibTex]


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Development and Application of a Python Scripting Framework for BCI2000

Schreiner, T.

Biologische Kybernetik, Eberhard-Karls-Universität Tübingen, Tübingen, Germany, January 2008 (diplomathesis)

ei

[BibTex]

[BibTex]


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Efficient and Invariant Regularisation with Application to Computer Graphics

Walder, CJ.

Biologische Kybernetik, University of Queensland, Brisbane, Australia, January 2008 (phdthesis)

Abstract
This thesis develops the theory and practise of reproducing kernel methods. Many functional inverse problems which arise in, for example, machine learning and computer graphics, have been treated with practical success using methods based on a reproducing kernel Hilbert space perspective. This perspective is often theoretically convenient, in that many functional analysis problems reduce to linear algebra problems in these spaces. Somewhat more complex is the case of conditionally positive definite kernels, and we provide an introduction to both cases, deriving in a particularly elementary manner some key results for the conditionally positive definite case. A common complaint of the practitioner is the long running time of these kernel based algorithms. We provide novel ways of alleviating these problems by essentially using a non-standard function basis which yields computational advantages. That said, by doing so we must also forego the aforementioned theoretical conveniences, and hence need some additional analysis which we provide in order to make the approach practicable. We demonstrate that the method leads to state of the art performance on the problem of surface reconstruction from points. We also provide some analysis of kernels invariant to transformations such as translation and dilation, and show that this indicates the value of learning algorithms which use conditionally positive definite kernels. Correspondingly, we provide a few approaches for making such algorithms practicable. We do this either by modifying the kernel, or directly solving problems with conditionally positive definite kernels, which had previously only been solved with positive definite kernels. We demonstrate the advantage of this approach, in particular by attaining state of the art classification performance with only one free parameter.

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PDF [BibTex]

PDF [BibTex]