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2015


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Gyrational modes of benzenelike magnetic vortex molecules

Adolff, C. F., Hänze, M., Pues, M., Weigand, M., Meier, G.

{Physical Review B}, 92(2), American Physical Society, Woodbury, NY, 2015 (article)

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DOI [BibTex]

2015


DOI [BibTex]


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"Job-Sharing" storage of hydrogen in Ru/Li2O nanocomposites

Fu, L., Tang, K., Oh, H., Kandavel, M., Bräuniger, T., Vinod Chandran, C., Menzel, A., Hirscher, M., Samuelis, D., Maier, J.

{Nano Letters}, 15(6):4170-4175, American Chemical Society, Washington, DC, 2015 (article)

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DOI [BibTex]

DOI [BibTex]


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Overview of the multilayer-Fresnel zone plate and the kinoform lens development at MPI for Intelligent Systems

Sanli, U., Keskinbora, K., Grévent, C., Schütz, G.

{Proceedings of SPIE}, 9510, SPIE, Bellingham, Washington, 2015 (article)

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DOI [BibTex]


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Transition matrix elements for electron-phonon scattering: Phenomenological theory and ab initio electron theory

Illg, C., Haag, M., Müller, B. Y., Czycholl, G., Fähnle, M.

{Physical Review B}, 92(19), American Physical Society, Woodbury, NY, 2015 (article)

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DOI [BibTex]

DOI [BibTex]


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Phase evolution in single-crystalline LiFePO4 followed by in situ scanning X-ray microscopy of a micrometre-sized battery

Ohmer, N., Fenk, B., Samuelis, D., Chen, C., Maier, J., Weigand, M., Goering, E., Schütz, G.

{Nature Communications}, 6, Nature Publishing Group, London, 2015 (article)

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DOI [BibTex]

DOI [BibTex]


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Nitrogen-rich covalent triazine frameworks as high-performance platforms for selective carbon capture and storage

Hug, S., Stegbauer, L., Oh, H., Hirscher, M., Lotsch, B. V.

{Chemistry of Materials}, 27(23):8001-8010, American Chemical Society, Washington, D.C., 2015 (article)

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DOI [BibTex]

DOI [BibTex]


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Multilayer Fresnel zone plates for X-ray microscopy

Sanli, U. T., Keskinbora, K., Grévent, C., Szeghalmi, A., Knez, M., Schütz, G.

{Microscopy and Microanalysis}, 21(Suppl 3):1987-1988, Springer-Verlag New York, New York, NY, 2015 (article)

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DOI [BibTex]

DOI [BibTex]


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Interfacial dominated ferromagnetism in nanograined ZnO: a \muSR and DFT study

Tietze, T., Audehm, P., Chen, Y., Schütz, G., Straumal, B. B., Protasova, S. G., Mazilkin, A. A., Straumal, P. B., Prokscha, T., Luetkens, H., Salman, Z., Suter, A., Baretzky, B., Fink, K., Wenzel, W., Danilov, D., Goering, E.

{Scientific Reports}, 5, pages: 8871-8876, Nature Publishing Group, London, UK, 2015 (article)

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DOI [BibTex]

DOI [BibTex]


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Preparation of a ferromagnetic barrier in YBa2Cu3O7-delta thinner than the coherence length

Soltan, S., Albrecht, J., Goering, E., Schütz, G., Mustafa, L., Keimer, B., Habermeier, H.

{Journal of Applied Physics}, 118(22), AIP Publishing, New York, NY, 2015 (article)

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DOI [BibTex]

DOI [BibTex]


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Microanalytical methods for in-situ high-resolution analysis of rock varnish at the micrometer to nanometer scale

Macholdt, D. S., Jochum, K. P., Pöhlker, C., Stoll, B., Weis, U., Weber, B., Müller, M., Kapl, M., Buhre, S., Kilcoyne, A. L. D., Weigand, M., Scholz, D., Al-Amri, A. M., Andreae, M. O.

{Chemical Geology}, 411, pages: 57-68, Elsevier, Amsterdam, 2015 (article)

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DOI [BibTex]

DOI [BibTex]


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Chemical composition, microstructure, and hygroscopic properties of aerosol particles at the Zotino Tall Tower Observatory (ZOTTO), Siberia, during a summer campaign

Mikhailov, E. F., Mironov, G. N., Pöhlker, C., Chi, X., Krüger, M., Shiraiwa, M., Förster, J., Pöschl, U., Vlasenko, S. S., Ryshkevich, T. I., Weigand, M., Kilcoyne, A. L. D., Andreae, M.

{Atmospheric Chemistry and Physics}, 15(15):8847-8869, European Geosciences Union, Katlenburg-Lindau, Germany, 2015 (article)

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DOI [BibTex]

DOI [BibTex]


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Orbital reflectometry of PrNiO3/PrAlO3 superlattices

Wu, M., Benckiser, E., Audehm, P., Goering, E., Wochner, P., Christiani, G., Logvenov, G., Habermeier, H., Keimer, B.

{Physical Review B}, 91(19), American Physical Society, Woodbury, NY, 2015 (article)

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DOI [BibTex]

DOI [BibTex]


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Dynamic domain wall chirality rectification by rotating magnetic fields

Bisig, A., Mawass, M., Stärk, M., Moutafis, C., Rhensius, J., Heidler, J., Gliga, S., Weigand, M., Tyliszczak, T., Van Waeyenberge, B., Stoll, H., Schütz, G., Kläui, M.

{Applied Physics Letters}, 106(12), American Institute of Physics, Melville, NY, 2015 (article)

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DOI [BibTex]

DOI [BibTex]


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Imaging spin dynamics on the nanoscale using X-ray microscopy

Stoll, H., Noske, M., Weigand, M., Richter, K., Krüger, B., Reeve, R. M., Hänze, M., Adolff, C. F., Stein, F., Meier, G., Kläui, M., Schütz, G.

{Frontiers in Physics}, 3, Frontiers Media, Lausanne, 2015 (article)

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DOI [BibTex]

DOI [BibTex]


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Structure Learning in Bayesian Sensorimotor Integration

Genewein, T, Hez, E, Razzaghpanah, Z, Braun, DA

PLoS Computational Biology, 11(8):1-27, August 2015 (article)

Abstract
Previous studies have shown that sensorimotor processing can often be described by Bayesian learning, in particular the integration of prior and feedback information depending on its degree of reliability. Here we test the hypothesis that the integration process itself can be tuned to the statistical structure of the environment. We exposed human participants to a reaching task in a three-dimensional virtual reality environment where we could displace the visual feedback of their hand position in a two dimensional plane. When introducing statistical structure between the two dimensions of the displacement, we found that over the course of several days participants adapted their feedback integration process in order to exploit this structure for performance improvement. In control experiments we found that this adaptation process critically depended on performance feedback and could not be induced by verbal instructions. Our results suggest that structural learning is an important meta-learning component of Bayesian sensorimotor integration.

ei

DOI [BibTex]

DOI [BibTex]


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Unique high-temperature performance of highly consensed MnBi permanent magnets

Chen, Y., Gregori, G., Leineweber, A., Qu, F., Chen, C., Tietze, T., Kronmüller, H., Schütz, G., Goering, E.

{Scripta Materialia}, 107, pages: 131-135, Pergamon, Tarrytown, NY, 2015 (article)

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DOI [BibTex]

DOI [BibTex]


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Electrical determination of vortex state in submicron magnetic elements

Gangwar, A., Bauer, H. G., Chauleau, J., Noske, M., Weigand, M., Stoll, H., Schütz, G., Back, C. H.

{Physical Review B}, 91(9), American Physical Society, Woodbury, NY, 2015 (article)

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DOI [BibTex]

DOI [BibTex]


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Mechanisms for the symmetric and antisymmetric switching of a magnetic vortex core: Differences and common aspects

Noske, M., Stoll, H., Fähnle, M., Hertel, R., Schütz, G.

{Physical Review B}, 91(1), American Physical Society, Woodbury, NY, 2015 (article)

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DOI [BibTex]

DOI [BibTex]


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High resolution, high efficiency mulitlayer Fresnel zone plates for soft and hard X-rays

Sanli, U., Keskinbora, K., Gregorczyk, K., Leister, J., Teeny, N., Grévent, C., Knez, M., Schütz, G.

{Proceedings of SPIE}, 9592, SPIE, Bellingham, Washington, 2015 (article)

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DOI [BibTex]

DOI [BibTex]


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Macroscopic drift current in the inverse Faraday effect

Hertel, R., Fähnle, M.

{Physical Review B}, 91(2), American Physical Society, Woodbury, NY, 2015 (article)

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DOI [BibTex]

DOI [BibTex]


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Single-step 3D nanofabrication of kinoform optics via gray-scale focused ion beam lithography for efficient X-ray focusing

Keskinbora, K., Grévent, C., Hirscher, M., Weigand, M., Schütz, G.

{Advanced Optical Materials}, 3, pages: 792-800, WILEY-VCH Verlag GmbH Co. KGaA, Weinheim, 2015 (article)

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DOI [BibTex]

DOI [BibTex]


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Band structure engineering of two-dimensional magnonic vortex crystals

Behncke, C., Hänze, M., Adolff, C. F., Weigand, M., Meier, G.

{Physical Review B}, 91(22), American Physical Society, Woodbury, NY, 2015 (article)

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DOI [BibTex]

DOI [BibTex]


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Towards denoising XMCD movies of fast magnetization dynamics using extended Kalman filter

Kopp, M., Harmeling, S., Schütz, G., Schölkopf, B., Fähnle, M.

{Ultramicroscopy}, 148, pages: 115-122, North-Holland, Amsterdam, 2015 (article)

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DOI [BibTex]

DOI [BibTex]


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A Reward-Maximizing Spiking Neuron as a Bounded Rational Decision Maker

Leibfried, F, Braun, DA

Neural Computation, 27(8):1686-1720, July 2015 (article)

Abstract
Rate distortion theory describes how to communicate relevant information most efficiently over a channel with limited capacity. One of the many applications of rate distortion theory is bounded rational decision making, where decision makers are modeled as information channels that transform sensory input into motor output under the constraint that their channel capacity is limited. Such a bounded rational decision maker can be thought to optimize an objective function that trades off the decision maker's utility or cumulative reward against the information processing cost measured by the mutual information between sensory input and motor output. In this study, we interpret a spiking neuron as a bounded rational decision maker that aims to maximize its expected reward under the computational constraint that the mutual information between the neuron's input and output is upper bounded. This abstract computational constraint translates into a penalization of the deviation between the neuron's instantaneous and average firing behavior. We derive a synaptic weight update rule for such a rate distortion optimizing neuron and show in simulations that the neuron efficiently extracts reward-relevant information from the input by trading off its synaptic strengths against the collected reward.

ei

DOI [BibTex]

DOI [BibTex]


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Magnetic moments induce strong phonon renormalization in FeSi

Krannich, S., Sidis, Y., Lamago, D., Heid, R., Mignot, J., von Löhneysen, H., Ivanov, A., Steffens, P., Keller, T., Wang, L., Goering, E., Weber, F.

{Nature Communications}, 6, Nature Publishing Group, London, 2015 (article)

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DOI [BibTex]

DOI [BibTex]


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What is epistemic value in free energy models of learning and acting? A bounded rationality perspective

Ortega, PA, Braun, DA

Cognitive Neuroscience, 6(4):215-216, December 2015 (article)

Abstract
Free energy models of learning and acting do not only care about utility or extrinsic value, but also about intrinsic value, that is, the information value stemming from probability distributions that represent beliefs or strategies. While these intrinsic values can be interpreted as epistemic values or exploration bonuses under certain conditions, the framework of bounded rationality offers a complementary interpretation in terms of information-processing costs that we discuss here.

ei

DOI [BibTex]

DOI [BibTex]


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Derivation of phenomenological expressions for transition matrix elements for electron-phonon scattering

Illg, C., Haag, M., Müller, B. Y., Czycholl, G., Fähnle, M.

2015 (misc)

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link (url) [BibTex]


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Perpendicular magnetisation from in-plane fields in nano-scaled antidot lattices

Gräfe, J., Haering, F., Tietze, T., Audehm, P., Weigand, M., Wiedwald, U., Ziemann, P., Gawronski, P., Schütz, G., Goering, E. J.

{Nanotechnology}, 26(22), IOP Pub., Bristol, UK, 2015 (article)

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DOI Project Page [BibTex]

DOI Project Page [BibTex]


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Theory of ultrafast demagnetization after femtosecond laser pulses

Fähnle, M., Illg, C., Haag, M., Teeny, N.

{Acta Physica Polonica A}, 127(2):170-175, Państwowe Wydawnictwo Naukowe, Warszawa, 2015 (article)

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DOI [BibTex]

DOI [BibTex]


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Non-linear radial spinwave modes in thin magnetic disks

Helsen, M., Gangwar, Ajay, De Clercq, J., Vansteenkiste, A., Weigand, M., Back, C. H., Van Waeyenberge, B.

{Applied Physics Letters}, 106(3), American Institute of Physics, Melville, NY, 2015 (article)

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DOI [BibTex]

DOI [BibTex]


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Hydrogen isotope separation in metal-organic frameworks: Kinetic or chemical affinity quantum-sieving?

Savchenko, I., Mavrandonakis, A., Heine, T., Oh, H., Teufel, J., Hirscher, M.

{Microporous and Mesoporous Materials}, 216, pages: 133-137, Elsevier, Amsterdam, 2015 (article)

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DOI [BibTex]

DOI [BibTex]


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High-resolution dichroic imaging of magnetic flux distributions in superconductors with scanning x-ray microscopy

Ruoß, S., Stahl, C., Weigand, M., Schütz, G., Albrecht, J.

{Applied Physics Letters}, 106, American Institute of Physics, Melville, NY, 2015 (article)

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DOI [BibTex]

DOI [BibTex]


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Preparation and characterisation of epitaxial Pt/Cu/FeMn/Co thin films on (100)-oriented MgO single crystals

Schmidt, M., Gräfe, J., Audehm, P., Phillipp, F., Schütz, G., Goering, E.

{Physica Status Solidi A}, 212(10):2114-2123, Wiley-VCH, Weinheim, 2015 (article)

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DOI [BibTex]

DOI [BibTex]


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Probing the magnetic moments of [MnIII6CrIII]3+ single-molecule magnets - A cross comparison of XMCD and spin-resolved electron spectroscopy

Helmstedt, A., Dohmeier, N., Müller, N., Gryzia, A., Brechling, A., Heinzmann, U., Hoeke, V., Krickemeyer, E., Glaser, T., Leicht, P., Fonin, M., Tietze, T., Joly, L., Kuepper, K.

{Journal of Electron Spectroscopy and Related Phenomena}, 198, pages: 12-19, Elsevier B.V., Amsterdam, 2015 (article)

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DOI [BibTex]

DOI [BibTex]

2003


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Support Vector Channel Selection in BCI

Lal, T., Schröder, M., Hinterberger, T., Weston, J., Bogdan, M., Birbaumer, N., Schölkopf, B.

(120), Max Planck Institute for Biological Cybernetics, Tuebingen, Germany, December 2003 (techreport)

Abstract
Designing a Brain Computer Interface (BCI) system one can choose from a variety of features that may be useful for classifying brain activity during a mental task. For the special case of classifying EEG signals we propose the usage of the state of the art feature selection algorithms Recursive Feature Elimination [3] and Zero-Norm Optimization [13] which are based on the training of Support Vector Machines (SVM) [11]. These algorithms can provide more accurate solutions than standard filter methods for feature selection [14]. We adapt the methods for the purpose of selecting EEG channels. For a motor imagery paradigm we show that the number of used channels can be reduced significantly without increasing the classification error. The resulting best channels agree well with the expected underlying cortical activity patterns during the mental tasks. Furthermore we show how time dependent task specific information can be visualized.

ei

PDF Web [BibTex]

2003


PDF Web [BibTex]


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Concentration Inequalities for Sub-Additive Functions Using the Entropy Method

Bousquet, O.

Stochastic Inequalities and Applications, 56, pages: 213-247, Progress in Probability, (Editors: Giné, E., C. Houdré and D. Nualart), November 2003 (article)

Abstract
We obtain exponential concentration inequalities for sub-additive functions of independent random variables under weak conditions on the increments of those functions, like the existence of exponential moments for these increments. As a consequence of these general inequalities, we obtain refinements of Talagrand's inequality for empirical processes and new bounds for randomized empirical processes. These results are obtained by further developing the entropy method introduced by Ledoux.

ei

PostScript [BibTex]

PostScript [BibTex]


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Image Reconstruction by Linear Programming

Tsuda, K., Rätsch, G.

(118), Max Planck Institute for Biological Cybernetics, Tübingen, Germany, October 2003 (techreport)

ei

PDF [BibTex]

PDF [BibTex]


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Statistical Learning Theory, Capacity and Complexity

Schölkopf, B.

Complexity, 8(4):87-94, July 2003 (article)

Abstract
We give an exposition of the ideas of statistical learning theory, followed by a discussion of how a reinterpretation of the insights of learning theory could potentially also benefit our understanding of a certain notion of complexity.

ei

Web DOI [BibTex]


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Ranking on Data Manifolds

Zhou, D., Weston, J., Gretton, A., Bousquet, O., Schölkopf, B.

(113), Max Planck Institute for Biological Cybernetics, 72076 Tuebingen, Germany, June 2003 (techreport)

Abstract
The Google search engine has had a huge success with its PageRank web page ranking algorithm, which exploits global, rather than local, hyperlink structure of the World Wide Web using random walk. This algorithm can only be used for graph data, however. Here we propose a simple universal ranking algorithm for vectorial data, based on the exploration of the intrinsic global geometric structure revealed by a huge amount of data. Experimental results from image and text to bioinformatics illustrates the validity of our algorithm.

ei

PDF [BibTex]

PDF [BibTex]


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Kernel Hebbian Algorithm for Iterative Kernel Principal Component Analysis

Kim, K., Franz, M., Schölkopf, B.

(109), MPI f. biologische Kybernetik, Tuebingen, June 2003 (techreport)

Abstract
A new method for performing a kernel principal component analysis is proposed. By kernelizing the generalized Hebbian algorithm, one can iteratively estimate the principal components in a reproducing kernel Hilbert space with only linear order memory complexity. The derivation of the method, a convergence proof, and preliminary applications in image hyperresolution are presented. In addition, we discuss the extension of the method to the online learning of kernel principal components.

ei

PDF [BibTex]

PDF [BibTex]


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Learning with Local and Global Consistency

Zhou, D., Bousquet, O., Lal, T., Weston, J., Schölkopf, B.

(112), Max Planck Institute for Biological Cybernetics, Tuebingen, Germany, June 2003 (techreport)

Abstract
We consider the learning problem in the transductive setting. Given a set of points of which only some are labeled, the goal is to predict the label of the unlabeled points. A principled clue to solve such a learning problem is the consistency assumption that a classifying function should be sufficiently smooth with respect to the structure revealed by these known labeled and unlabeled points. We present a simple algorithm to obtain such a smooth solution. Our method yields encouraging experimental results on a number of classification problems and demonstrates effective use of unlabeled data.

ei

[BibTex]

[BibTex]


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Dealing with large Diagonals in Kernel Matrices

Weston, J., Schölkopf, B., Eskin, E., Leslie, C., Noble, W.

Annals of the Institute of Statistical Mathematics, 55(2):391-408, June 2003 (article)

Abstract
In kernel methods, all the information about the training data is contained in the Gram matrix. If this matrix has large diagonal values, which arises for many types of kernels, then kernel methods do not perform well: We propose and test several methods for dealing with this problem by reducing the dynamic range of the matrix while preserving the positive definiteness of the Hessian of the quadratic programming problem that one has to solve when training a Support Vector Machine, which is a common kernel approach for pattern recognition.

ei

PDF DOI [BibTex]

PDF DOI [BibTex]


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Implicit Wiener Series

Franz, M., Schölkopf, B.

(114), Max Planck Institute for Biological Cybernetics, June 2003 (techreport)

Abstract
The Wiener series is one of the standard methods to systematically characterize the nonlinearity of a neural system. The classical estimation method of the expansion coefficients via cross-correlation suffers from severe problems that prevent its application to high-dimensional and strongly nonlinear systems. We propose a new estimation method based on regression in a reproducing kernel Hilbert space that overcomes these problems. Numerical experiments show performance advantages in terms of convergence, interpretability and system size that can be handled.

ei

PDF [BibTex]

PDF [BibTex]


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Machine Learning approaches to protein ranking: discriminative, semi-supervised, scalable algorithms

Weston, J., Leslie, C., Elisseeff, A., Noble, W.

(111), Max Planck Institute for Biological Cybernetics, Tübingen, Germany, June 2003 (techreport)

Abstract
A key tool in protein function discovery is the ability to rank databases of proteins given a query amino acid sequence. The most successful method so far is a web-based tool called PSI-BLAST which uses heuristic alignment of a profile built using the large unlabeled database. It has been shown that such use of global information via an unlabeled data improves over a local measure derived from a basic pairwise alignment such as performed by PSI-BLAST's predecessor, BLAST. In this article we look at ways of leveraging techniques from the field of machine learning for the problem of ranking. We show how clustering and semi-supervised learning techniques, which aim to capture global structure in data, can significantly improve over PSI-BLAST.

ei

PDF [BibTex]

PDF [BibTex]


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The em Algorithm for Kernel Matrix Completion with Auxiliary Data

Tsuda, K., Akaho, S., Asai, K.

Journal of Machine Learning Research, 4, pages: 67-81, May 2003 (article)

ei

PDF [BibTex]

PDF [BibTex]


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Constructing Descriptive and Discriminative Non-linear Features: Rayleigh Coefficients in Kernel Feature Spaces

Mika, S., Rätsch, G., Weston, J., Schölkopf, B., Smola, A., Müller, K.

IEEE Transactions on Pattern Analysis and Machine Intelligence, 25(5):623-628, May 2003 (article)

Abstract
We incorporate prior knowledge to construct nonlinear algorithms for invariant feature extraction and discrimination. Employing a unified framework in terms of a nonlinearized variant of the Rayleigh coefficient, we propose nonlinear generalizations of Fisher‘s discriminant and oriented PCA using support vector kernel functions. Extensive simulations show the utility of our approach.

ei

DOI [BibTex]

DOI [BibTex]


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The Geometry Of Kernel Canonical Correlation Analysis

Kuss, M., Graepel, T.

(108), Max Planck Institute for Biological Cybernetics, Tübingen, Germany, May 2003 (techreport)

Abstract
Canonical correlation analysis (CCA) is a classical multivariate method concerned with describing linear dependencies between sets of variables. After a short exposition of the linear sample CCA problem and its analytical solution, the article proceeds with a detailed characterization of its geometry. Projection operators are used to illustrate the relations between canonical vectors and variates. The article then addresses the problem of CCA between spaces spanned by objects mapped into kernel feature spaces. An exact solution for this kernel canonical correlation (KCCA) problem is derived from a geometric point of view. It shows that the expansion coefficients of the canonical vectors in their respective feature space can be found by linear CCA in the basis induced by kernel principal component analysis. The effect of mappings into higher dimensional feature spaces is considered critically since it simplifies the CCA problem in general. Then two regularized variants of KCCA are discussed. Relations to other methods are illustrated, e.g., multicategory kernel Fisher discriminant analysis, kernel principal component regression and possible applications thereof in blind source separation.

ei

PDF [BibTex]

PDF [BibTex]


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The Kernel Mutual Information

Gretton, A., Herbrich, R., Smola, A.

Max Planck Institute for Biological Cybernetics, April 2003 (techreport)

Abstract
We introduce two new functions, the kernel covariance (KC) and the kernel mutual information (KMI), to measure the degree of independence of several continuous random variables. The former is guaranteed to be zero if and only if the random variables are pairwise independent; the latter shares this property, and is in addition an approximate upper bound on the mutual information, as measured near independence, and is based on a kernel density estimate. We show that Bach and Jordan‘s kernel generalised variance (KGV) is also an upper bound on the same kernel density estimate, but is looser. Finally, we suggest that the addition of a regularising term in the KGV causes it to approach the KMI, which motivates the introduction of this regularisation. The performance of the KC and KMI is verified in the context of instantaneous independent component analysis (ICA), by recovering both artificial and real (musical) signals following linear mixing.

ei

PostScript [BibTex]

PostScript [BibTex]


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Tractable Inference for Probabilistic Data Models

Csato, L., Opper, M., Winther, O.

Complexity, 8(4):64-68, April 2003 (article)

Abstract
We present an approximation technique for probabilistic data models with a large number of hidden variables, based on ideas from statistical physics. We give examples for two nontrivial applications. © 2003 Wiley Periodicals, Inc.

ei

PDF GZIP Web [BibTex]

PDF GZIP Web [BibTex]


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Feature selection and transduction for prediction of molecular bioactivity for drug design

Weston, J., Perez-Cruz, F., Bousquet, O., Chapelle, O., Elisseeff, A., Schölkopf, B.

Bioinformatics, 19(6):764-771, April 2003 (article)

Abstract
Motivation: In drug discovery a key task is to identify characteristics that separate active (binding) compounds from inactive (non-binding) ones. An automated prediction system can help reduce resources necessary to carry out this task. Results: Two methods for prediction of molecular bioactivity for drug design are introduced and shown to perform well in a data set previously studied as part of the KDD (Knowledge Discovery and Data Mining) Cup 2001. The data is characterized by very few positive examples, a very large number of features (describing three-dimensional properties of the molecules) and rather different distributions between training and test data. Two techniques are introduced specifically to tackle these problems: a feature selection method for unbalanced data and a classifier which adapts to the distribution of the the unlabeled test data (a so-called transductive method). We show both techniques improve identification performance and in conjunction provide an improvement over using only one of the techniques. Our results suggest the importance of taking into account the characteristics in this data which may also be relevant in other problems of a similar type.

ei

Web [BibTex]