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2001


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Regularized principal manifolds

Smola, A., Mika, S., Schölkopf, B., Williamson, R.

Journal of Machine Learning Research, 1, pages: 179-209, June 2001 (article)

Abstract
Many settings of unsupervised learning can be viewed as quantization problems - the minimization of the expected quantization error subject to some restrictions. This allows the use of tools such as regularization from the theory of (supervised) risk minimization for unsupervised learning. This setting turns out to be closely related to principal curves, the generative topographic map, and robust coding. We explore this connection in two ways: (1) we propose an algorithm for finding principal manifolds that can be regularized in a variety of ways; and (2) we derive uniform convergence bounds and hence bounds on the learning rates of the algorithm. In particular, we give bounds on the covering numbers which allows us to obtain nearly optimal learning rates for certain types of regularization operators. Experimental results demonstrate the feasibility of the approach.

ei

PDF [BibTex]

2001


PDF [BibTex]


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Variationsverfahren zur Untersuchung von Grundzustandseigenschaften des Ein-Band Hubbard-Modells

Eichhorn, J.

Biologische Kybernetik, Technische Universität Dresden, Dresden/Germany, May 2001 (diplomathesis)

Abstract
Using different modifications of a new variational approach, statical groundstate properties of the one-band Hubbard model such as energy and staggered magnetisation are calculated. By taking into account additional fluctuations, the method ist gradually improved so that a very good description of the energy in one and two dimensions can be achieved. After a detailed discussion of the application in one dimension, extensions for two dimensions are introduced. By use of a modified version of the variational ansatz in particular a description of the quantum phase transition for the magnetisation should be possible.

ei

PostScript [BibTex]

PostScript [BibTex]


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The psychometric function: II. Bootstrap-based confidence intervals and sampling

Wichmann, F., Hill, N.

Perception and Psychophysics, 63 (8), pages: 1314-1329, 2001 (article)

ei

PDF [BibTex]

PDF [BibTex]


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The psychometric function: I. Fitting, sampling and goodness-of-fit

Wichmann, F., Hill, N.

Perception and Psychophysics, 63 (8), pages: 1293-1313, 2001 (article)

Abstract
The psychometric function relates an observer'sperformance to an independent variable, usually some physical quantity of a stimulus in a psychophysical task. This paper, together with its companion paper (Wichmann & Hill, 2001), describes an integrated approach to (1) fitting psychometric functions, (2) assessing the goodness of fit, and (3) providing confidence intervals for the function'sparameters and other estimates derived from them, for the purposes of hypothesis testing. The present paper deals with the first two topics, describing a constrained maximum-likelihood method of parameter estimation and developing several goodness-of-fit tests. Using Monte Carlo simulations, we deal with two specific difficulties that arise when fitting functions to psychophysical data. First, we note that human observers are prone to stimulus-independent errors (or lapses ). We show that failure to account for this can lead to serious biases in estimates of the psychometric function'sparameters and illustrate how the problem may be overcome. Second, we note that psychophysical data sets are usually rather small by the standards required by most of the commonly applied statistical tests. We demonstrate the potential errors of applying traditional X^2 methods to psychophysical data and advocate use of Monte Carlo resampling techniques that do not rely on asymptotic theory. We have made available the software to implement our methods

ei

PDF [BibTex]

PDF [BibTex]


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Unsupervised Segmentation and Classification of Mixtures of Markovian Sources

Seldin, Y., Bejerano, G., Tishby, N.

In The 33rd Symposium on the Interface of Computing Science and Statistics (Interface 2001 - Frontiers in Data Mining and Bioinformatics), pages: 1-15, 33rd Symposium on the Interface of Computing Science and Statistics (Interface - Frontiers in Data Mining and Bioinformatics), 2001 (inproceedings)

Abstract
We describe a novel algorithm for unsupervised segmentation of sequences into alternating Variable Memory Markov sources, first presented in [SBT01]. The algorithm is based on competitive learning between Markov models, when implemented as Prediction Suffix Trees [RST96] using the MDL principle. By applying a model clustering procedure, based on rate distortion theory combined with deterministic annealing, we obtain a hierarchical segmentation of sequences between alternating Markov sources. The method is applied successfully to unsupervised segmentation of multilingual texts into languages where it is able to infer correctly both the number of languages and the language switching points. When applied to protein sequence families (results of the [BSMT01] work), we demonstrate the method‘s ability to identify biologically meaningful sub-sequences within the proteins, which correspond to signatures of important functional sub-units called domains. Our approach to proteins classification (through the obtained signatures) is shown to have both conceptual and practical advantages over the currently used methods.

ei

PDF Web [BibTex]

PDF Web [BibTex]


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Markovian domain fingerprinting: statistical segmentation of protein sequences

Bejerano, G., Seldin, Y., Margalit, H., Tishby, N.

Bioinformatics, 17(10):927-934, 2001 (article)

ei

PDF Web [BibTex]

PDF Web [BibTex]


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Unsupervised Sequence Segmentation by a Mixture of Switching Variable Memory Markov Sources

Seldin, Y., Bejerano, G., Tishby, N.

In In the proceeding of the 18th International Conference on Machine Learning (ICML 2001), pages: 513-520, 18th International Conference on Machine Learning (ICML), 2001 (inproceedings)

Abstract
We present a novel information theoretic algorithm for unsupervised segmentation of sequences into alternating Variable Memory Markov sources. The algorithm is based on competitive learning between Markov models, when implemented as Prediction Suffix Trees (Ron et al., 1996) using the MDL principle. By applying a model clustering procedure, based on rate distortion theory combined with deterministic annealing, we obtain a hierarchical segmentation of sequences between alternating Markov sources. The algorithm seems to be self regulated and automatically avoids over segmentation. The method is applied successfully to unsupervised segmentation of multilingual texts into languages where it is able to infer correctly both the number of languages and the language switching points. When applied to protein sequence families, we demonstrate the method‘s ability to identify biologically meaningful sub-sequences within the proteins, which correspond to important functional sub-units called domains.

ei

PDF [BibTex]

PDF [BibTex]


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Inference Principles and Model Selection

Buhmann, J., Schölkopf, B.

(01301), Dagstuhl Seminar, 2001 (techreport)

ei

Web [BibTex]

Web [BibTex]


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Isotropic second-order nonlinear optical susceptibilities

Fischer, P., Buckingham, A., Albrecht, A.

PHYSICAL REVIEW A, 64(5), 2001 (article)

Abstract
The second-order nonlinear optical susceptibility, in the electric dipole approximation, is only nonvanishing for materials that are noncentrosymmetric. Should the medium be isotropic, then only a chiral system. such as an optically active liquid, satisfies this symmetry requirement. We derive the quantum-mechanical form of the isotropic component of the sum- and difference-frequency susceptibility and discuss its unusual spectral properties. We show that any coherent second-order nonlinear optical process in a system of randomly oriented molecules requires the medium to be chiral. and the incident frequencies to be different and nonzero. Furthermore, a minimum of two nondegenerate excited molecular states are needed for the isotropic part of the susceptibility to be nonvanishing. The rotationally invariant susceptibility is zero in the static field limit and shows exceptionally sensitive resonance and dephasing effects that are particular to chiral centers.

pf

DOI [BibTex]

DOI [BibTex]


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Reply to “Comment on ‘Phenomenological damping in optical response tensors’”

Buckingham, A., Fischer, P.

PHYSICAL REVIEW A, 63(4), 2001 (article)

Abstract
We show that damping factors must not be incorporated in the perturbation of the ground state by a static electric field. If they are included, as in the theory of Stedman et al. {[}preceding Comment. Phys. Rev. A 63, 047801 (2001)], then there would be an electric dipole in the y direction induced in a hydrogen atom in the M-s = + 1/2 state by a static electric field in the x direction. Such a dipole is excluded by symmetry.

pf

DOI [BibTex]

2000


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Advances in Large Margin Classifiers

Smola, A., Bartlett, P., Schölkopf, B., Schuurmans, D.

pages: 422, Neural Information Processing, MIT Press, Cambridge, MA, USA, October 2000 (book)

Abstract
The concept of large margins is a unifying principle for the analysis of many different approaches to the classification of data from examples, including boosting, mathematical programming, neural networks, and support vector machines. The fact that it is the margin, or confidence level, of a classification--that is, a scale parameter--rather than a raw training error that matters has become a key tool for dealing with classifiers. This book shows how this idea applies to both the theoretical analysis and the design of algorithms. The book provides an overview of recent developments in large margin classifiers, examines connections with other methods (e.g., Bayesian inference), and identifies strengths and weaknesses of the method, as well as directions for future research. Among the contributors are Manfred Opper, Vladimir Vapnik, and Grace Wahba.

ei

Web [BibTex]

2000


Web [BibTex]


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An Introduction to Kernel-Based Learning Algorithms

Müller, K., Mika, S., Rätsch, G., Tsuda, K., Schölkopf, B.

In Handbook of Neural Network Signal Processing, 4, (Editors: Yu Hen Hu and Jang-Neng Hwang), CRC Press, 2000 (inbook)

ei

[BibTex]

[BibTex]


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Choosing nu in support vector regression with different noise models — theory and experiments

Chalimourda, A., Schölkopf, B., Smola, A.

In Proceedings of the IEEE-INNS-ENNS International Joint Conference on Neural Networks, IJCNN 2000, Neural Computing: New Challenges and Perspectives for the New Millennium, IEEE, International Joint Conference on Neural Networks, 2000 (inproceedings)

ei

[BibTex]

[BibTex]


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Phenomenological damping in optical response tensors

Buckingham, A., Fischer, P.

PHYSICAL REVIEW A, 61(3), 2000 (article)

Abstract
Although perturbation theory applied to the optical response of a molecule or material system is only strictly valid far from resonances, it is often applied to ``near-resonance{''} conditions by means of complex energies incorporating damping. Inconsistent signs of the damping in optical response tensors have appeared in the recent literature, as have errors in the treatment of the perturbation by a static held. The ``equal-sign{''} convention used in a recent publication yields an unphysical material response, and Koroteev's intimation that linear electro-optical circular dichroism may exist in an optically active liquid under resonance conditions is also flawed. We show that the isotropic part of the Pockels tensor vanishes.

pf

DOI [BibTex]

DOI [BibTex]


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Ab initio investigation of the sum-frequency hyperpolarizability of small chiral molecules

Champagne, B., Fischer, P., Buckingham, A.

CHEMICAL PHYSICS LETTERS, 331(1):83-88, 2000 (article)

Abstract
Using a sum-over-states procedure based on configuration interaction singles /6-311++G{*}{*}, we have computed the sum-frequency hyperpolarizability beta (ijk)(-3 omega; 2 omega, omega) Of two small chiral molecules, R-monofluoro-oxirane and R-(+)-propylene oxide. Excitation energies were scaled to fit experimental UV-absorption data and checked with ab initio values from time-dependent density functional theory. The isotropic part of the computed hyperpolarizabilities, beta(-3 omega; 2 omega, omega), is much smaller than that reported previously from sum-frequency generation experiments on aqueous solutions of arabinose. Comparison is made with a single-centre chiral model. (C) 2000 Elsevier Science B.V. All rights reserved.

pf

DOI [BibTex]

DOI [BibTex]


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Three-wave mixing in chiral liquids

Fischer, P., Wiersma, D., Righini, R., Champagne, B., Buckingham, A.

PHYSICAL REVIEW LETTERS, 85(20):4253-4256, 2000 (article)

Abstract
Second-order nonlinear optical frequency conversion in isotropic systems is only dipole allowed for sum- and difference-frequency generation in chiral media. We develop a single-center chiral model of the three-wave mixing (sum:frequency generation) nonlinearity and estimate its magnitude. We also report results from ab initio calculations and from three- and four-wave mixing experiments in support of the theoretical estimates. We show that the second-order susceptibility in chiral liquids is much smaller than previously thought.

pf

DOI [BibTex]

DOI [BibTex]

1999


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Engineering Support Vector Machine Kernels That Recognize Translation Initiation Sites in DNA

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

In German Conference on Bioinformatics (GCB 1999), October 1999 (inproceedings)

Abstract
In order to extract protein sequences from nucleotide sequences, it is an important step to recognize points from which regions encoding pro­ teins start, the so­called translation initiation sites (TIS). This can be modeled as a classification prob­ lem. We demonstrate the power of support vector machines (SVMs) for this task, and show how to suc­ cessfully incorporate biological prior knowledge by engineering an appropriate kernel function.

ei

Web [BibTex]

1999


Web [BibTex]

1998


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SVMs — a practical consequence of learning theory

Schölkopf, B.

IEEE Intelligent Systems and their Applications, 13(4):18-21, July 1998 (article)

Abstract
My first exposure to Support Vector Machines came this spring when heard Sue Dumais present impressive results on text categorization using this analysis technique. This issue's collection of essays should help familiarize our readers with this interesting new racehorse in the Machine Learning stable. Bernhard Scholkopf, in an introductory overview, points out that a particular advantage of SVMs over other learning algorithms is that it can be analyzed theoretically using concepts from computational learning theory, and at the same time can achieve good performance when applied to real problems. Examples of these real-world applications are provided by Sue Dumais, who describes the aforementioned text-categorization problem, yielding the best results to date on the Reuters collection, and Edgar Osuna, who presents strong results on application to face detection. Our fourth author, John Platt, gives us a practical guide and a new technique for implementing the algorithm efficiently.

ei

PDF Web DOI [BibTex]

1998


PDF Web DOI [BibTex]


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Prior knowledge in support vector kernels

Schölkopf, B., Simard, P., Smola, A., Vapnik, V.

In Advances in Neural Information Processing Systems 10, pages: 640-646 , (Editors: M Jordan and M Kearns and S Solla ), MIT Press, Cambridge, MA, USA, Eleventh Annual Conference on Neural Information Processing (NIPS), June 1998 (inproceedings)

ei

PDF Web [BibTex]

PDF Web [BibTex]


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From regularization operators to support vector kernels

Smola, A., Schölkopf, B.

In Advances in Neural Information Processing Systems 10, pages: 343-349, (Editors: M Jordan and M Kearns and S Solla), MIT Press, Cambridge, MA, USA, 11th Annual Conference on Neural Information Processing (NIPS), June 1998 (inproceedings)

ei

PDF Web [BibTex]

PDF Web [BibTex]


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Learning view graphs for robot navigation

Franz, M., Schölkopf, B., Mallot, H., Bülthoff, H.

Autonomous Robots, 5(1):111-125, March 1998 (article)

Abstract
We present a purely vision-based scheme for learning a topological representation of an open environment. The system represents selected places by local views of the surrounding scene, and finds traversable paths between them. The set of recorded views and their connections are combined into a graph model of the environment. To navigate between views connected in the graph, we employ a homing strategy inspired by findings of insect ethology. In robot experiments, we demonstrate that complex visual exploration and navigation tasks can thus be performed without using metric information.

ei

PDF PDF DOI [BibTex]

PDF PDF DOI [BibTex]


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Surface second-order nonlinear optical activity

Fischer, P., Buckingham, A.

JOURNAL OF THE OPTICAL SOCIETY OF AMERICA B-OPTICAL PHYSICS, 15(12):2951-2957, 1998 (article)

Abstract
Following the recent observation of a large second-harmonic intensity difference from a monolayer of chiral molecules with left and right circularly polarized light, the scattering theory is generalized and extended to predict linear and circular intensity differences for the more Versatile sum-frequency spectroscopy. Estimates indicate that intensity differences should be detectable for a typical experimental arrangement. The second-order nonlinear surface susceptibility tensor is given for different surface point groups in the electric dipole approximation; it is shown that nonlinear optical activity phenomena unambiguously probe molecular chirality only for molecular monolayers that are symmetric about the normal. Other surface symmetries can give rise to intensity differences from monolayers composed of achiral molecules. A water surface is predicted to show Linear and nonlinear optical activity in the presence of an electric field parallel to the surface. (C) 1998 Optical Society of America {[}S0740-3224(98)01311-3] OCIS codes: 190.0190, 190.4350, 240.6490.

pf

DOI [BibTex]

DOI [BibTex]


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Linear electro-optic effect in optically active liquids

Buckingham, A., Fischer, P.

CHEMICAL PHYSICS LETTERS, 297(3-4):239-246, 1998 (article)

Abstract
A linear effect of an electrostatic field F on the intensity of sum- and difference-frequency generation in a chiral liquid is predicted. It arises in the electric dipole approximation. The effect changes sign with the enantiomer and on reversing the direction of the electrostatic field. The sum-frequency generator chi(alpha beta gamma)((2)) (-omega(3);omega(1),omega(2)), where omega(3) = omega(1) + omega(2), and the electric field-induced sum-frequency generator chi(alpha beta gamma delta)((3))(-omega(3);omega(1),omega(2),0)F-delta interfere and their contributions to the scattering power can be distinguished. Encouraging predictions are given for a typical experimental arrangement. (C) 1998 Elsevier Science B.V. All rights reserved.

pf

DOI [BibTex]

DOI [BibTex]


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Monolayers of hexadecyltrimethylammonium p-tosylate at the air-water interface. 1. Sum-frequency spectroscopy

Bell, G., Li, Z., Bain, C., Fischer, P., Duffy, D.

JOURNAL OF PHYSICAL CHEMISTRY B, 102(47):9461-9472, 1998 (article)

Abstract
Sum-frequency vibrational spectroscopy has been used to determine the structure of monolayers of the cationic surfactant, hexadecyltrimethylammonium p-tosylate (C(16)TA(+)Ts(-)), at the surface of water. Selective deuteration of the cation or the anion allowed the separate detection of sum-frequency spectra of the surfactant and of counterions that are bound to the monolayer. The p-tosylate ions an oriented with their methyl groups pointing away from the aqueous subphase and with the C-2 axis tilted, on average, by 30-40 degrees from the surface normal. The vibrational spectra of C(16)TA(+) indicate that the number of gauche defects in the monolayer does not change dramatically when bromide counterions are replaced by p-tosylate. The ends of the hydrocarbon chains of C16TA+ are, however, tilted much further from the surface normal in the presence of p-tosylate than in the presence of bromide. A quantitative analysis of the sum-frequency spectra requires a knowledge of the molecular hyperpolarizability tensor: the role of ab initio calculations and Raman spectroscopy in determining the components of this tensor is discussed.

pf

DOI [BibTex]

DOI [BibTex]


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Ultraviolet resonance Raman study of drug binding in dihydrofolate reductase, gyrase, and catechol O-methyltransferase

Couling, V., Fischer, P., Klenerman, D., Huber, W.

BIOPHYSICAL JOURNAL, 75(2):1097-1106, 1998 (article)

Abstract
This paper presents a study of the use of ultraviolet resonance Raman (UVRR) spectroscopic methods as a means of elucidating aspects of drug-protein interactions. Some of the RR vibrational bands of the aromatic amino acids tyrosine and tryptophan are sensitive to the microenvironment, and the use of UV excitation radiation allows selective enhancement of the spectral features of the aromatic amino acids, enabling observation specifically of their change in microenvironment upon drug binding. The three drug-protein systems investigated in this study are dihydrofolate reductase with its inhibitor trimethoprim, gyrase with novobiocin, and catechol O-methyltransferase with dinitrocatechol. It is demonstrated that UVRR spectroscopy has adequate sensitivity to be a useful means of detecting drug-protein interactions in those systems for which the electronic absorption of the aromatic amino acids changes because of hydrogen bonding and/or possible dipole-dipole and dipole-polarizability interactions with the ligand.

pf

DOI [BibTex]

DOI [BibTex]

1996


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Incorporating invariances in support vector learning machines

Schölkopf, B., Burges, C., Vapnik, V.

In Artificial Neural Networks: ICANN 96, LNCS vol. 1112, pages: 47-52, (Editors: C von der Malsburg and W von Seelen and JC Vorbrüggen and B Sendhoff), Springer, Berlin, Germany, 6th International Conference on Artificial Neural Networks, July 1996, volume 1112 of Lecture Notes in Computer Science (inproceedings)

Abstract
Developed only recently, support vector learning machines achieve high generalization ability by minimizing a bound on the expected test error; however, so far there existed no way of adding knowledge about invariances of a classification problem at hand. We present a method of incorporating prior knowledge about transformation invariances by applying transformations to support vectors, the training examples most critical for determining the classification boundary.

ei

PDF DOI [BibTex]

1996


PDF DOI [BibTex]