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2010


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Computationally efficient algorithms for statistical image processing: Implementation in R

Langovoy, M., Wittich, O.

(2010-053), EURANDOM, Technische Universiteit Eindhoven, December 2010 (techreport)

Abstract
In the series of our earlier papers on the subject, we proposed a novel statistical hy- pothesis testing method for detection of objects in noisy images. The method uses results from percolation theory and random graph theory. We developed algorithms that allowed to detect objects of unknown shapes in the presence of nonparametric noise of unknown level and of un- known distribution. No boundary shape constraints were imposed on the objects, only a weak bulk condition for the object's interior was required. Our algorithms have linear complexity and exponential accuracy. In the present paper, we describe an implementation of our nonparametric hypothesis testing method. We provide a program that can be used for statistical experiments in image processing. This program is written in the statistical programming language R.

PDF [BibTex]

2010

PDF [BibTex]


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Fast Convergent Algorithms for Expectation Propagation Approximate Bayesian Inference

Seeger, M., Nickisch, H.

Max Planck Institute for Biological Cybernetics, December 2010 (techreport)

Abstract
We propose a novel algorithm to solve the expectation propagation relaxation of Bayesian inference for continuous-variable graphical models. In contrast to most previous algorithms, our method is provably convergent. By marrying convergent EP ideas from (Opper&Winther 05) with covariance decoupling techniques (Wipf&Nagarajan 08, Nickisch&Seeger 09), it runs at least an order of magnitude faster than the most commonly used EP solver.

Web [BibTex]

Web [BibTex]


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Comparative Quantitative Evaluation of MR-Based Attenuation Correction Methods in Combined Brain PET/MR

Mantlik, F., Hofmann, M., Bezrukov, I., Kolb, A., Beyer, T., Reimold, M., Pichler, B., Schölkopf, B.

2010(M08-4), 2010 Nuclear Science Symposium and Medical Imaging Conference (NSS-MIC), November 2010 (talk)

Abstract
Combined PET/MR provides at the same time molecular and functional imaging as well as excellent soft tissue contrast. It does not allow one to directly measure the attenuation properties of scanned tissues, despite the fact that accurate attenuation maps are necessary for quantitative PET imaging. Several methods have therefore been proposed for MR-based attenuation correction (MR-AC). So far, they have only been evaluated on data acquired from separate MR and PET scanners. We evaluated several MR-AC methods on data from 10 patients acquired on a combined BrainPET/MR scanner. This allowed the consideration of specific PET/MR issues, such as the RF coil that attenuates and scatters 511 keV gammas. We evaluated simple MR thresholding methods as well as atlas and machine learning-based MR-AC. CT-based AC served as gold standard reference. To comprehensively evaluate the MR-AC accuracy, we used RoIs from 2 anatomic brain atlases with different levels of detail. Visual inspection of the PET images indicated that even the basic FLASH threshold MR-AC may be sufficient for several applications. Using a UTE sequence for bone prediction in MR-based thresholding occasionally led to false prediction of bone tissue inside the brain, causing a significant overestimation of PET activity. Although it yielded a lower mean underestimation of activity, it exhibited the highest variance of all methods. The atlas averaging approach had a smaller mean error, but showed high maximum overestimation on the RoIs of the more detailed atlas. The Nave Bayes and Atlas-Patch MR-AC yielded the smallest variance, and the Atlas-Patch also showed the smallest mean error. In conclusion, Atlas-based AC using only MR information on the BrainPET/MR yields a high level of accuracy that is sufficient for clinical quantitative imaging requirements. The Atlas-Patch approach was superior to alternative atlas-based methods, yielding a quantification error below 10% for all RoIs except very small ones.

[BibTex]

[BibTex]


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A PAC-Bayesian Analysis of Graph Clustering and Pairwise Clustering

Seldin, Y.

Max Planck Institute for Biological Cybernetics, Tübingen, Germany, September 2010 (techreport)

Abstract
We formulate weighted graph clustering as a prediction problem: given a subset of edge weights we analyze the ability of graph clustering to predict the remaining edge weights. This formulation enables practical and theoretical comparison of different approaches to graph clustering as well as comparison of graph clustering with other possible ways to model the graph. We adapt the PAC-Bayesian analysis of co-clustering (Seldin and Tishby, 2008; Seldin, 2009) to derive a PAC-Bayesian generalization bound for graph clustering. The bound shows that graph clustering should optimize a trade-off between empirical data fit and the mutual information that clusters preserve on the graph nodes. A similar trade-off derived from information-theoretic considerations was already shown to produce state-of-the-art results in practice (Slonim et al., 2005; Yom-Tov and Slonim, 2009). This paper supports the empirical evidence by providing a better theoretical foundation, suggesting formal generalization guarantees, and offering a more accurate way to deal with finite sample issues. We derive a bound minimization algorithm and show that it provides good results in real-life problems and that the derived PAC-Bayesian bound is reasonably tight.

PDF Web [BibTex]

PDF Web [BibTex]


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Sparse nonnegative matrix approximation: new formulations and algorithms

Tandon, R., Sra, S.

(193), Max Planck Institute for Biological Cybernetics, Tübingen, Germany, September 2010 (techreport)

Abstract
We introduce several new formulations for sparse nonnegative matrix approximation. Subsequently, we solve these formulations by developing generic algorithms. Further, to help selecting a particular sparse formulation, we briefly discuss the interpretation of each formulation. Finally, preliminary experiments are presented to illustrate the behavior of our formulations and algorithms.

PDF [BibTex]

PDF [BibTex]


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Robust nonparametric detection of objects in noisy images

Langovoy, M., Wittich, O.

(2010-049), EURANDOM, Technische Universiteit Eindhoven, September 2010 (techreport)

Abstract
We propose a novel statistical hypothesis testing method for detection of objects in noisy images. The method uses results from percolation theory and random graph theory. We present an algorithm that allows to detect objects of unknown shapes in the presence of nonparametric noise of unknown level and of unknown distribution. No boundary shape constraints are imposed on the object, only a weak bulk condition for the object's interior is required. The algorithm has linear complexity and exponential accuracy and is appropriate for real-time systems. In this paper, we develop further the mathematical formalism of our method and explore im- portant connections to the mathematical theory of percolation and statistical physics. We prove results on consistency and algorithmic complexity of our testing procedure. In addition, we address not only an asymptotic behavior of the method, but also a nite sample performance of our test.

PDF [BibTex]

PDF [BibTex]


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Statistical image analysis and percolation theory

Davies, P., Langovoy, M., Wittich, O.

73rd Annual Meeting of the Institute of Mathematical Statistics (IMS), August 2010 (talk)

Abstract
We develop a novel method for detection of signals and reconstruction of images in the presence of random noise. The method uses results from percolation theory. We specifically address the problem of detection of objects of unknown shapes in the case of nonparametric noise. The noise density is unknown and can be heavy-tailed. We view the object detection problem as hypothesis testing for discrete statistical inverse problems. We present an algorithm that allows to detect objects of various shapes in noisy images. We prove results on consistency and algorithmic complexity of our procedures.

Web [BibTex]

Web [BibTex]


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Large Scale Variational Inference and Experimental Design for Sparse Generalized Linear Models

Seeger, M., Nickisch, H.

Max Planck Institute for Biological Cybernetics, August 2010 (techreport)

Abstract
Many problems of low-level computer vision and image processing, such as denoising, deconvolution, tomographic reconstruction or super-resolution, can be addressed by maximizing the posterior distribution of a sparse linear model (SLM). We show how higher-order Bayesian decision-making problems, such as optimizing image acquisition in magnetic resonance scanners, can be addressed by querying the SLM posterior covariance, unrelated to the density's mode. We propose a scalable algorithmic framework, with which SLM posteriors over full, high-resolution images can be approximated for the first time, solving a variational optimization problem which is convex iff posterior mode finding is convex. These methods successfully drive the optimization of sampling trajectories for real-world magnetic resonance imaging through Bayesian experimental design, which has not been attempted before. Our methodology provides new insight into similarities and differences between sparse reconstruction and approximate Bayesian inference, and has important implications for compressive sensing of real-world images.

Web [BibTex]


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Cooperative Cuts for Image Segmentation

Jegelka, S., Bilmes, J.

(UWEETR-1020-0003), University of Washington, Washington DC, USA, August 2010 (techreport)

Abstract
We propose a novel framework for graph-based cooperative regularization that uses submodular costs on graph edges. We introduce an efficient iterative algorithm to solve the resulting hard discrete optimization problem, and show that it has a guaranteed approximation factor. The edge-submodular formulation is amenable to the same extensions as standard graph cut approaches, and applicable to a range of problems. We apply this method to the image segmentation problem. Specifically, Here, we apply it to introduce a discount for homogeneous boundaries in binary image segmentation on very difficult images, precisely, long thin objects and color and grayscale images with a shading gradient. The experiments show that significant portions of previously truncated objects are now preserved.

Web [BibTex]

Web [BibTex]


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Statistical image analysis and percolation theory

Langovoy, M., Wittich, O.

28th European Meeting of Statisticians (EMS), August 2010 (talk)

PDF Web [BibTex]

PDF Web [BibTex]


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Fast algorithms for total-variationbased optimization

Barbero, A., Sra, S.

(194), Max Planck Institute for Biological Cybernetics, Tübingen, Germany, August 2010 (techreport)

Abstract
We derive a number of methods to solve efficiently simple optimization problems subject to a totalvariation (TV) regularization, under different norms of the TV operator and both for the case of 1-dimensional and 2-dimensional data. In spite of the non-smooth, non-separable nature of the TV terms considered, we show that a dual formulation with strong structure can be derived. Taking advantage of this structure we develop adaptions of existing algorithms from the optimization literature, resulting in efficient methods for the problem at hand. Experimental results show that for 1-dimensional data the proposed methods achieve convergence within good accuracy levels in practically linear time, both for L1 and L2 norms. For the more challenging 2-dimensional case a performance of order O(N2 log2 N) for N x N inputs is achieved when using the L2 norm. A final section suggests possible extensions and lines of further work.

PDF [BibTex]

PDF [BibTex]


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Cooperative Cuts: Graph Cuts with Submodular Edge Weights

Jegelka, S., Bilmes, J.

24th European Conference on Operational Research (EURO XXIV), July 2010 (talk)

Abstract
We introduce cooperative cut, a minimum cut problem whose cost is a submodular function on sets of edges: the cost of an edge that is added to a cut set depends on the edges in the set. Applications are e.g. in probabilistic graphical models and image processing. We prove NP hardness and a polynomial lower bound on the approximation factor, and upper bounds via four approximation algorithms based on different techniques. Our additional heuristics have attractive practical properties, e.g., to rely only on standard min-cut. Both our algorithms and heuristics appear to do well in practice.

PDF Web [BibTex]

PDF Web [BibTex]


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Solving Large-Scale Nonnegative Least Squares

Sra, S.

16th Conference of the International Linear Algebra Society (ILAS), June 2010 (talk)

Abstract
We study the fundamental problem of nonnegative least squares. This problem was apparently introduced by Lawson and Hanson [1] under the name NNLS. As is evident from its name, NNLS seeks least-squares solutions that are also nonnegative. Owing to its wide-applicability numerous algorithms have been derived for NNLS, beginning from the active-set approach of Lawson and Han- son [1] leading up to the sophisticated interior-point method of Bellavia et al. [2]. We present a new algorithm for NNLS that combines projected subgradients with the non-monotonic gradient descent idea of Barzilai and Borwein [3]. Our resulting algorithm is called BBSG, and we guarantee its convergence by ex- ploiting properties of NNLS in conjunction with projected subgradients. BBSG is surprisingly simple and scales well to large problems. We substantiate our claims by empirically evaluating BBSG and comparing it with established con- vex solvers and specialized NNLS algorithms. The numerical results suggest that BBSG is a practical method for solving large-scale NNLS problems.

PDF PDF [BibTex]

PDF PDF [BibTex]


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Gaussian Mixture Modeling with Gaussian Process Latent Variable Models

Nickisch, H., Rasmussen, C.

Max Planck Institute for Biological Cybernetics, June 2010 (techreport)

Abstract
Density modeling is notoriously difficult for high dimensional data. One approach to the problem is to search for a lower dimensional manifold which captures the main characteristics of the data. Recently, the Gaussian Process Latent Variable Model (GPLVM) has successfully been used to find low dimensional manifolds in a variety of complex data. The GPLVM consists of a set of points in a low dimensional latent space, and a stochastic map to the observed space. We show how it can be interpreted as a density model in the observed space. However, the GPLVM is not trained as a density model and therefore yields bad density estimates. We propose a new training strategy and obtain improved generalisation performance and better density estimates in comparative evaluations on several benchmark data sets.

Web [BibTex]

Web [BibTex]


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Matrix Approximation Problems

Sra, S.

EU Regional School: Rheinisch-Westf{\"a}lische Technische Hochschule Aachen, May 2010 (talk)

PDF AVI [BibTex]

PDF AVI [BibTex]


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BCI2000 and Python

Hill, NJ.

Invited lecture at the 7th International BCI2000 Workshop, Pacific Grove, CA, USA, May 2010 (talk)

Abstract
A tutorial, with exercises, on how to integrate your own Python code with the BCI2000 realtime software package.

PDF [BibTex]

PDF [BibTex]


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Extending BCI2000 Functionality with Your Own C++ Code

Hill, NJ.

Invited lecture at the 7th International BCI2000 Workshop, Pacific Grove, CA, USA, May 2010 (talk)

Abstract
A tutorial, with exercises, on how to use BCI2000 C++ framework to write your own real-time signal-processing modules.

[BibTex]

[BibTex]


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Generalized Proximity and Projection with Norms and Mixed-norms

Sra, S.

(192), Max Planck Institute for Biological Cybernetics, Tübingen, Germany, May 2010 (techreport)

Abstract
We discuss generalized proximity operators (GPO) and their associated generalized projection problems. On inputs of size n, we show how to efficiently apply GPOs and generalized projections for separable norms and distance-like functions to accuracy e in O(n log(1/e)) time. We also derive projection algorithms that run theoretically in O(n log n log(1/e)) time but can for suitable parameter ranges empirically outperform the O(n log(1/e)) projection method. The proximity and projection tasks are either separable, and solved directly, or are reduced to a single root-finding step. We highlight that as a byproduct, our analysis also yields an O(n log(1/e)) (weakly linear-time) procedure for Euclidean projections onto the l1;1-norm ball; previously only an O(n log n) method was known. We provide empirical evaluation to illustrate the performance of our methods, noting that for the l1;1-norm projection, our implementation is more than two orders of magnitude faster than the previously known method.

PDF [BibTex]

PDF [BibTex]


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Machine-Learning Methods for Decoding Intentional Brain States

Hill, NJ.

Symposium "Non-Invasive Brain Computer Interfaces: Current Developments and Applications" (BIOMAG), March 2010 (talk)

Abstract
Brain-computer interfaces (BCI) work by making the user perform a specific mental task, such as imagining moving body parts or performing some other covert mental activity, or attending to a particular stimulus out of an array of options, in order to encode their intention into a measurable brain signal. Signal-processing and machine-learning techniques are then used to decode the measured signal to identify the encoded mental state and hence extract the user‘s initial intention. The high-noise high-dimensional nature of brain-signals make robust decoding techniques a necessity. Generally, the approach has been to use relatively simple feature extraction techniques, such as template matching and band-power estimation, coupled to simple linear classifiers. This has led to a prevailing view among applied BCI researchers that (sophisticated) machine-learning is irrelevant since “it doesn‘t matter what classifier you use once your features are extracted.” Using examples from our own MEG and EEG experiments, I‘ll demonstrate how machine-learning principles can be applied in order to improve BCI performance, if they are formulated in a domain-specific way. The result is a type of data-driven analysis that is more than “just” classification, and can be used to find better feature extractors.

PDF Web [BibTex]

PDF Web [BibTex]


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Cooperative Cuts: Graph Cuts with Submodular Edge Weights

Jegelka, S., Bilmes, J.

(189), Max Planck Institute for Biological Cybernetics, Tuebingen, Germany, March 2010 (techreport)

Abstract
We introduce a problem we call Cooperative cut, where the goal is to find a minimum-cost graph cut but where a submodular function is used to define the cost of a subsets of edges. That means, the cost of an edge that is added to the current cut set C depends on the edges in C. This generalization of the cost in the standard min-cut problem to a submodular cost function immediately makes the problem harder. Not only do we prove NP hardness even for nonnegative submodular costs, but also show a lower bound of Omega(|V|^(1/3)) on the approximation factor for the problem. On the positive side, we propose and compare four approximation algorithms with an overall approximation factor of min { |V|/2, |C*|, O( sqrt(|E|) log |V|), |P_max|}, where C* is the optimal solution, and P_max is the longest s, t path across the cut between given s, t. We also introduce additional heuristics for the problem which have attractive properties from the perspective of practical applications and implementations in that existing fast min-cut libraries may be used as subroutines. Both our approximation algorithms, and our heuristics, appear to do well in practice.

PDF [BibTex]

PDF [BibTex]


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PAC-Bayesian Analysis in Unsupervised Learning

Seldin, Y.

Foundations and New Trends of PAC Bayesian Learning Workshop, March 2010 (talk)

PDF Web [BibTex]

PDF Web [BibTex]


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Learning Motor Primitives for Robotics

Kober, J., Peters, J.

EVENT Lab: Reinforcement Learning in Robotics and Virtual Reality, January 2010 (talk)

Abstract
The acquisition and self-improvement of novel motor skills is among the most important problems in robotics. Motor primitives offer one of the most promising frameworks for the application of machine learning techniques in this context. Employing the Dynamic Systems Motor primitives originally introduced by Ijspeert et al. (2003), appropriate learning algorithms for a concerted approach of both imitation and reinforcement learning are presented. Using these algorithms new motor skills, i.e., Ball-in-a-Cup, Ball-Paddling and Dart-Throwing, are learned.

[BibTex]

[BibTex]


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Information-theoretic inference of common ancestors

Steudel, B., Ay, N.

Computing Research Repository (CoRR), abs/1010.5720, pages: 18, 2010 (techreport)

Web [BibTex]

Web [BibTex]

2006


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A Kernel Method for the Two-Sample-Problem

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

20th Annual Conference on Neural Information Processing Systems (NIPS), December 2006 (talk)

Abstract
We propose two statistical tests to determine if two samples are from different distributions. Our test statistic is in both cases the distance between the means of the two samples mapped into a reproducing kernel Hilbert space (RKHS). The first test is based on a large deviation bound for the test statistic, while the second is based on the asymptotic distribution of this statistic. We show that the test statistic can be computed in $O(m^2)$ time. We apply our approach to a variety of problems, including attribute matching for databases using the Hungarian marriage method, where our test performs strongly. We also demonstrate excellent performance when comparing distributions over graphs, for which no alternative tests currently exist.

PDF [BibTex]

2006

PDF [BibTex]


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Ab-initio gene finding using machine learning

Schweikert, G., Zeller, G., Zien, A., Ong, C., de Bona, F., Sonnenburg, S., Phillips, P., Rätsch, G.

NIPS Workshop on New Problems and Methods in Computational Biology, December 2006 (talk)

Web [BibTex]

Web [BibTex]


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Reinforcement Learning by Reward-Weighted Regression

Peters, J.

NIPS Workshop: Towards a New Reinforcement Learning? , December 2006 (talk)

Web [BibTex]

Web [BibTex]


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Graph boosting for molecular QSAR analysis

Saigo, H., Kadowaki, T., Kudo, T., Tsuda, K.

NIPS Workshop on New Problems and Methods in Computational Biology, December 2006 (talk)

Abstract
We propose a new boosting method that systematically combines graph mining and mathematical programming-based machine learning. Informative and interpretable subgraph features are greedily found by a series of graph mining calls. Due to our mathematical programming formulation, subgraph features and pre-calculated real-valued features are seemlessly integrated. We tested our algorithm on a quantitative structure-activity relationship (QSAR) problem, which is basically a regression problem when given a set of chemical compounds. In benchmark experiments, the prediction accuracy of our method favorably compared with the best results reported on each dataset.

Web [BibTex]

Web [BibTex]


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A New Projected Quasi-Newton Approach for the Nonnegative Least Squares Problem

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

(TR-06-54), Univ. of Texas, Austin, December 2006 (techreport)

PDF [BibTex]

PDF [BibTex]


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Inferring Causal Directions by Evaluating the Complexity of Conditional Distributions

Sun, X., Janzing, D., Schölkopf, B.

NIPS Workshop on Causality and Feature Selection, December 2006 (talk)

Abstract
We propose a new approach to infer the causal structure that has generated the observed statistical dependences among n random variables. The idea is that the factorization of the joint measure of cause and effect into P(cause)P(effect|cause) leads typically to simpler conditionals than non-causal factorizations. To evaluate the complexity of the conditionals we have tried two methods. First, we have compared them to those which maximize the conditional entropy subject to the observed first and second moments since we consider the latter as the simplest conditionals. Second, we have fitted the data with conditional probability measures being exponents of functions in an RKHS space and defined the complexity by a Hilbert-space semi-norm. Such a complexity measure has several properties that are useful for our purpose. We describe some encouraging results with both methods applied to real-world data. Moreover, we have combined constraint-based approaches to causal discovery (i.e., methods using only information on conditional statistical dependences) with our method in order to distinguish between causal hypotheses which are equivalent with respect to the imposed independences. Furthermore, we compare the performance to Bayesian approaches to causal inference.

Web [BibTex]


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Probabilistic inference for solving (PO)MDPs

Toussaint, M., Harmeling, S., Storkey, A.

(934), School of Informatics, University of Edinburgh, December 2006 (techreport)

PDF [BibTex]

PDF [BibTex]


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Minimal Logical Constraint Covering Sets

Sinz, F., Schölkopf, B.

(155), Max Planck Institute for Biological Cybernetics, Tübingen, December 2006 (techreport)

Abstract
We propose a general framework for computing minimal set covers under class of certain logical constraints. The underlying idea is to transform the problem into a mathematical programm under linear constraints. In this sense it can be seen as a natural extension of the vector quantization algorithm proposed by Tipping and Schoelkopf. We show which class of logical constraints can be cast and relaxed into linear constraints and give an algorithm for the transformation.

PDF [BibTex]

PDF [BibTex]


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Learning Optimal EEG Features Across Time, Frequency and Space

Farquhar, J., Hill, J., Schölkopf, B.

NIPS Workshop on Current Trends in Brain-Computer Interfacing, December 2006 (talk)

PDF Web [BibTex]

PDF Web [BibTex]


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Semi-Supervised Learning

Zien, A.

Advanced Methods in Sequence Analysis Lectures, November 2006 (talk)

Web [BibTex]

Web [BibTex]


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New Methods for the P300 Visual Speller

Biessmann, F.

(1), (Editors: Hill, J. ), Max-Planck Institute for Biological Cybernetics, Tübingen, Germany, November 2006 (techreport)

PDF [BibTex]

PDF [BibTex]


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A Machine Learning Approach for Determining the PET Attenuation Map from Magnetic Resonance Images

Hofmann, M., Steinke, F., Judenhofer, M., Claussen, C., Schölkopf, B., Pichler, B.

IEEE Medical Imaging Conference, November 2006 (talk)

Abstract
A promising new combination in multimodality imaging is MR-PET, where the high soft tissue contrast of Magnetic Resonance Imaging (MRI) and the functional information of Positron Emission Tomography (PET) are combined. Although many technical problems have recently been solved, it is still an open problem to determine the attenuation map from the available MR scan, as the MR intensities are not directly related to the attenuation values. One standard approach is an atlas registration where the atlas MR image is aligned with the patient MR thus also yielding an attenuation image for the patient. We also propose another approach, which to our knowledge has not been tried before: Using Support Vector Machines we predict the attenuation value directly from the local image information. We train this well-established machine learning algorithm using small image patches. Although both approaches sometimes yielded acceptable results, they also showed their specific shortcomings: The registration often fails with large deformations whereas the prediction approach is problematic when the local image structure is not characteristic enough. However, the failures often do not coincide and integration of both information sources is promising. We therefore developed a combination method extending Support Vector Machines to use not only local image structure but also atlas registered coordinates. We demonstrate the strength of this combination approach on a number of examples.

[BibTex]

[BibTex]


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Geometric Analysis of Hilbert Schmidt Independence criterion based ICA contrast function

Shen, H., Jegelka, S., Gretton, A.

(PA006080), National ICT Australia, Canberra, Australia, October 2006 (techreport)

Web [BibTex]

Web [BibTex]


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Semi-Supervised Support Vector Machines and Application to Spam Filtering

Zien, A.

ECML Discovery Challenge Workshop, September 2006 (talk)

Abstract
After introducing the semi-supervised support vector machine (aka TSVM for "transductive SVM"), a few popular training strategies are briefly presented. Then the assumptions underlying semi-supervised learning are reviewed. Finally, two modern TSVM optimization techniques are applied to the spam filtering data sets of the workshop; it is shown that they can achieve excellent results, if the problem of the data being non-iid can be handled properly.

PDF Web [BibTex]


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Inferential Structure Determination: Probabilistic determination and validation of NMR structures

Habeck, M.

Gordon Research Conference on Computational Aspects of Biomolecular NMR, September 2006 (talk)

Web [BibTex]

Web [BibTex]


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A tutorial on spectral clustering

von Luxburg, U.

(149), Max Planck Institute for Biological Cybernetics, Tübingen, August 2006 (techreport)

Abstract
In recent years, spectral clustering has become one of the most popular modern clustering algorithms. It is simple to implement, can be solved efficiently by standard linear algebra software, and very often outperforms traditional clustering algorithms such as the k-means algorithm. Nevertheless, on the first glance spectral clustering looks a bit mysterious, and it is not obvious to see why it works at all and what it really does. This article is a tutorial introduction to spectral clustering. We describe different graph Laplacians and their basic properties, present the most common spectral clustering algorithms, and derive those algorithms from scratch by several different approaches. Advantages and disadvantages of the different spectral clustering algorithms are discussed.

PDF [BibTex]

PDF [BibTex]


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Machine Learning Algorithms for Polymorphism Detection

Schweikert, G., Zeller, G., Clark, R., Ossowski, S., Warthmann, N., Shinn, P., Frazer, K., Ecker, J., Huson, D., Weigel, D., Schölkopf, B., Rätsch, G.

2nd ISCB Student Council Symposium, August 2006 (talk)

Abstract
Analyzing resequencing array data using machine learning, we obtain a genome-wide inventory of polymorphisms in 20 wild strains of Arabidopsis thaliana, including 750,000 single nucleotide poly- morphisms (SNPs) and thousands of highly polymorphic regions and deletions. We thus provide an unprecedented resource for the study of natural variation in plants.

Web [BibTex]

Web [BibTex]


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Towards the Inference of Graphs on Ordered Vertexes

Zien, A., Raetsch, G., Ong, C.

(150), Max Planck Institute for Biological Cybernetics, Tübingen, August 2006 (techreport)

Abstract
We propose novel methods for machine learning of structured output spaces. Specifically, we consider outputs which are graphs with vertices that have a natural order. We consider the usual adjacency matrix representation of graphs, as well as two other representations for such a graph: (a) decomposing the graph into a set of paths, (b) converting the graph into a single sequence of nodes with labeled edges. For each of the three representations, we propose an encoding and decoding scheme. We also propose an evaluation measure for comparing two graphs.

PDF [BibTex]

PDF [BibTex]


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Inferential structure determination: Overview and new developments

Habeck, M.

Sixth CCPN Annual Conference: Efficient and Rapid Structure Determination by NMR, July 2006 (talk)

Web [BibTex]

Web [BibTex]


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MCMC inference in (Conditionally) Conjugate Dirichlet Process Gaussian Mixture Models

Rasmussen, C., Görür, D.

ICML Workshop on Learning with Nonparametric Bayesian Methods, June 2006 (talk)

Abstract
We compare the predictive accuracy of the Dirichlet Process Gaussian mixture models using conjugate and conditionally conjugate priors and show that better density models result from using the wider class of priors. We explore several MCMC schemes exploiting conditional conjugacy and show their computational merits on several multidimensional density estimation problems.

Web [BibTex]

Web [BibTex]


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Sampling for non-conjugate infinite latent feature models

Görür, D., Rasmussen, C.

(Editors: Bernardo, J. M.), 8th Valencia International Meeting on Bayesian Statistics (ISBA), June 2006 (talk)

Abstract
Latent variable models are powerful tools to model the underlying structure in data. Infinite latent variable models can be defined using Bayesian nonparametrics. Dirichlet process (DP) models constitute an example of infinite latent class models in which each object is assumed to belong to one of the, mutually exclusive, infinitely many classes. Recently, the Indian buffet process (IBP) has been defined as an extension of the DP. IBP is a distribution over sparse binary matrices with infinitely many columns which can be used as a distribution for non-exclusive features. Inference using Markov chain Monte Carlo (MCMC) in conjugate IBP models has been previously described, however requiring conjugacy restricts the use of IBP. We describe an MCMC algorithm for non-conjugate IBP models. Modelling the choice behaviour is an important topic in psychology, economics and related fields. Elimination by Aspects (EBA) is a choice model that assumes each alternative has latent features with associated weights that lead to the observed choice outcomes. We formulate a non-parametric version of EBA by using IBP as the prior over the latent binary features. We infer the features of objects that lead to the choice data by using our sampling scheme for inference.

PDF [BibTex]

PDF [BibTex]


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Nonnegative Matrix Approximation: Algorithms and Applications

Sra, S., Dhillon, I.

Univ. of Texas, Austin, May 2006 (techreport)

[BibTex]

[BibTex]


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An Automated Combination of Sequence Motif Kernels for Predicting Protein Subcellular Localization

Zien, A., Ong, C.

(146), Max Planck Institute for Biological Cybernetics, Tübingen, April 2006 (techreport)

Abstract
Protein subcellular localization is a crucial ingredient to many important inferences about cellular processes, including prediction of protein function and protein interactions. While many predictive computational tools have been proposed, they tend to have complicated architectures and require many design decisions from the developer. We propose an elegant and fully automated approach to building a prediction system for protein subcellular localization. We propose a new class of protein sequence kernels which considers all motifs including motifs with gaps. This class of kernels allows the inclusion of pairwise amino acid distances into their computation. We further propose a multiclass support vector machine method which directly solves protein subcellular localization without resorting to the common approach of splitting the problem into several binary classification problems. To automatically search over families of possible amino acid motifs, we generalize our method to optimize over multiple kernels at the same time. We compare our automated approach to four other predictors on three different datasets.

PDF Web [BibTex]

PDF Web [BibTex]


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Training a Support Vector Machine in the Primal

Chapelle, O.

(147), Max Planck Institute for Biological Cybernetics, Tübingen, April 2006, The version in the "Large Scale Kernel Machines" book is more up to date. (techreport)

Abstract
Most literature on Support Vector Machines (SVMs) concentrate on the dual optimization problem. In this paper, we would like to point out that the primal problem can also be solved efficiently, both for linear and non-linear SVMs, and there is no reason for ignoring it. Moreover, from the primal point of view, new families of algorithms for large scale SVM training can be investigated.

PDF [BibTex]

PDF [BibTex]


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An Inventory of Sequence Polymorphisms For Arabidopsis

Clark, R., Ossowski, S., Schweikert, G., Rätsch, G., Shinn, P., Zeller, G., Warthmann, N., Fu, G., Hinds, D., Chen, H., Frazer, K., Huson, D., Schölkopf, B., Nordborg, M., Ecker, J., Weigel, D.

17th International Conference on Arabidopsis Research, April 2006 (talk)

Abstract
We have used high-density oligonucleotide arrays to characterize common sequence variation in 20 wild strains of Arabidopsis thaliana that were chosen for maximal genetic diversity. Both strands of each possible SNP of the 119 Mb reference genome were represented on the arrays, which were hybridized with whole genome, isothermally amplified DNA to minimize ascertainment biases. Using two complementary approaches, a model based algorithm, and a newly developed machine learning method, we identified over 550,000 SNPs with a false discovery rate of ~ 0.03 (average of 1 SNP for every 216 bp of the genome). A heuristic algorithm predicted in addition ~700 highly polymorphic or deleted regions per accession. Over 700 predicted polymorphisms with major functional effects (e.g., premature stop codons, or deletions of coding sequence) were validated by dideoxy sequencing. Using this data set, we provide the first systematic description of the types of genes that harbor major effect polymorphisms in natural populations at moderate allele frequencies. The data also provide an unprecedented resource for the study of genetic variation in an experimentally tractable, multicellular model organism.

[BibTex]

[BibTex]


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Machine Learning and Applications in Biology

Shin, H.

6th Course in Bioinformatics for Molecular Biologist, March 2006 (talk)

Abstract
The emergence of the fields of computational biology and bioinformatics has alleviated the burden of solving many biological problems, saving the time and cost required for experiments and also providing predictions that guide new experiments. Within computational biology, machine learning algorithms have played a central role in dealing with the flood of biological data. The goal of this tutorial is to raise awareness and comprehension of machine learning so that biologists can properly match the task at hand to the corresponding analytical approach. We start by categorizing biological problem settings and introduce the general machine learning schemes that fit best to each or these categories. We then explore representative models in further detail, from traditional statistical models to recent kernel models, presenting several up-to-date research projects in bioinfomatics to exemplify how biological questions can benefit from a machine learning approach. Finally, we discuss how cooperation between biologists and machine learners might be made smoother.

PDF [BibTex]

PDF [BibTex]