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2013


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3-D Object Reconstruction of Symmetric Objects by Fusing Visual and Tactile Sensing

Illonen, J., Bohg, J., Kyrki, V.

The International Journal of Robotics Research, 33(2):321-341, Sage, October 2013 (article)

Abstract
In this work, we propose to reconstruct a complete 3-D model of an unknown object by fusion of visual and tactile information while the object is grasped. Assuming the object is symmetric, a first hypothesis of its complete 3-D shape is generated. A grasp is executed on the object with a robotic manipulator equipped with tactile sensors. Given the detected contacts between the fingers and the object, the initial full object model including the symmetry parameters can be refined. This refined model will then allow the planning of more complex manipulation tasks. The main contribution of this work is an optimal estimation approach for the fusion of visual and tactile data applying the constraint of object symmetry. The fusion is formulated as a state estimation problem and solved with an iterative extended Kalman filter. The approach is validated experimentally using both artificial and real data from two different robotic platforms.

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Web DOI Project Page [BibTex]

2013


Web DOI Project Page [BibTex]


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Quasi-Newton Methods: A New Direction

Hennig, P., Kiefel, M.

Journal of Machine Learning Research, 14(1):843-865, March 2013 (article)

Abstract
Four decades after their invention, quasi-Newton methods are still state of the art in unconstrained numerical optimization. Although not usually interpreted thus, these are learning algorithms that fit a local quadratic approximation to the objective function. We show that many, including the most popular, quasi-Newton methods can be interpreted as approximations of Bayesian linear regression under varying prior assumptions. This new notion elucidates some shortcomings of classical algorithms, and lights the way to a novel nonparametric quasi-Newton method, which is able to make more efficient use of available information at computational cost similar to its predecessors.

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website+code pdf link (url) [BibTex]

website+code pdf link (url) [BibTex]


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Analytical probabilistic modeling for radiation therapy treatment planning

Bangert, M., Hennig, P., Oelfke, U.

Physics in Medicine and Biology, 58(16):5401-5419, 2013 (article)

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PDF DOI [BibTex]

PDF DOI [BibTex]


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Hybrid nanocolloids with programmed three-dimensional shape and material composition

Mark, A. G., Gibbs, J. G., Lee, T., Fischer, P.

NATURE MATERIALS, 12(9):802-807, 2013, Max Planck Press Release. (article)

Abstract
Tuning the optical(1,2), electromagnetic(3,4) and mechanical properties of a material requires simultaneous control over its composition and shape(5). This is particularly challenging for complex structures at the nanoscale because surface-energy minimization generally causes small structures to be highly symmetric(5). Here we combine low-temperature shadow deposition with nanoscale patterning to realize nanocolloids with anisotropic three-dimensional shapes, feature sizes down to 20 nm and a wide choice of materials. We demonstrate the versatility of the fabrication scheme by growing three-dimensional hybrid nanostructures that contain several functional materials with the lowest possible symmetry, and by fabricating hundreds of billions of plasmonic nanohelices, which we use as chiral metafluids with record circular dichroism and tunable chiroptical properties.

Max Planck Press Release.

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Video - Fabrication of Designer Nanostructures DOI [BibTex]


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Optimal control of reaching includes kinematic constraints

Mistry, M., Theodorou, E., Schaal, S., Kawato, M.

Journal of Neurophysiology, 2013, clmc (article)

Abstract
We investigate adaptation under a reaching task with an acceleration-based force field perturbation designed to alter the nominal straight hand trajectory in a potentially benign manner:pushing the hand of course in one direction before subsequently restoring towards the target. In this particular task, an explicit strategy to reduce motor effort requires a distinct deviation from the nominal rectilinear hand trajectory. Rather, our results display a clear directional preference during learning, as subjects adapted perturbed curved trajectories towards their initial baselines. We model this behavior using the framework of stochastic optimal control theory and an objective function that trades-of the discordant requirements of 1) target accuracy, 2) motor effort, and 3) desired trajectory. Our work addresses the underlying objective of a reaching movement, and we suggest that robustness, particularly against internal model uncertainly, is as essential to the reaching task as terminal accuracy and energy effciency.

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PDF [BibTex]

PDF [BibTex]


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Chiral Colloidal Molecules And Observation of The Propeller Effect

Schamel, D., Pfeifer, M., Gibbs, J. G., Miksch, B., Mark, A. G., Fischer, P.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 135(33):12353-12359, 2013 (article)

Abstract
Chiral molecules play an important role in biological and chemical processes, but physical effects due to their symmetry-breaking are generally weak. Several physical chiral separation schemes which could potentially be useful, including the propeller effect, have therefore not yet been demonstrated at the molecular scale. However, it has been proposed that complex nonspherical colloidal particles could act as ``colloidal molecules{''} in mesoscopic model systems to permit the visualization of molecular phenomena that are otherwise difficult to observe. Unfortunately, it is difficult to synthesize such colloids because surface minimization generally favors the growth of symmetric particles. Here we demonstrate the production of large numbers of complex colloids with glancing angle physical vapor deposition. We use chiral colloids to demonstrate the Baranova and Zel'dovich (Baranova, N. B.; Zel'dovich, B. Y. Chem. Phys. Lett. 1978, 57, 435) propeller effect: the separation of a racemic mixture by application of a rotating field that couples to the dipole moment of the enantiomers and screw propels them in opposite directions. The handedness of the colloidal suspensions is monitored with circular differential light scattering. An exact solution for the colloid's propulsion is derived, and comparisons between the colloidal system and the corresponding effect at the molecular scale are made.

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Video - Nanospropellers DOI [BibTex]

Video - Nanospropellers DOI [BibTex]


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Indirect absorption spectroscopy using quantum cascade lasers: mid-infrared refractometry and photothermal spectroscopy

Pfeifer, M., Ruf, A., Fischer, P.

OPTICS EXPRESS, 21(22):25643-25654, 2013 (article)

Abstract
We record vibrational spectra with two indirect schemes that depend on the real part of the index of refraction: mid-infrared refractometry and photothermal spectroscopy. In the former, a quantum cascade laser (QCL) spot is imaged to determine the angles of total internal reflection, which yields the absorption line via a beam profile analysis. In the photothermal measurements, a tunable QCL excites vibrational resonances of a molecular monolayer, which heats the surrounding medium and changes its refractive index. This is observed with a probe laser in the visible. Sub-monolayer sensitivities are demonstrated. (C) 2013 Optical Society of America

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DOI [BibTex]


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Dynamical Movement Primitives: Learning Attractor Models for Motor Behaviors

Ijspeert, A., Nakanishi, J., Pastor, P., Hoffmann, H., Schaal, S.

Neural Computation, (25):328-373, 2013, clmc (article)

Abstract
Nonlinear dynamical systems have been used in many disciplines to model complex behaviors, including biological motor control, robotics, perception, economics, traffic prediction, and neuroscience. While often the unexpected emergent behavior of nonlinear systems is the focus of investigations, it is of equal importance to create goal-directed behavior (e.g., stable locomotion from a system of coupled oscillators under perceptual guidance). Modeling goal-directed behavior with nonlinear systems is, however, rather difficult due to the parameter sensitivity of these systems, their complex phase transitions in response to subtle parameter changes, and the difficulty of analyzing and predicting their long-term behavior; intuition and time-consuming parameter tuning play a major role. This letter presents and reviews dynamical movement primitives, a line of research for modeling attractor behaviors of autonomous nonlinear dynamical systems with the help of statistical learning techniques. The essence of our approach is to start with a simple dynamical system, such as a set of linear differential equations, and transform those into a weakly nonlinear system with prescribed attractor dynamics by meansof a learnable autonomous forcing term. Both point attractors and limit cycle attractors of almost arbitrary complexity can be generated. We explain the design principle of our approach and evaluate its properties in several example applications in motor control and robotics.

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link (url) [BibTex]

link (url) [BibTex]


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Plasmonic nanohelix metamaterials with tailorable giant circular dichroism

Gibbs, J. G., Mark, A. G., Eslami, S., Fischer, P.

APPLIED PHYSICS LETTERS, 103(21), 2013, Featured cover article. (article)

Abstract
Plasmonic nanohelix arrays are shown to interact with electromagnetic fields in ways not typically seen with ordinary matter. Chiral metamaterials (CMMs) with feature sizes small with respect to the wavelength of visible light are a promising route to experimentally achieve such phenomena as negative refraction without the need for simultaneously negative e and mu. Here we not only show that giant circular dichroism in the visible is achievable with hexagonally arranged plasmonic nanohelix arrays, but that we can precisely tune the optical activity via morphology and lattice spacing. The discrete dipole approximation is implemented to support experimental data. (C) 2013 AIP Publishing LLC.

Featured cover article.

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DOI [BibTex]

DOI [BibTex]


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Information Driven Self-Organization of Complex Robotic Behaviors

Martius, G., Der, R., Ay, N.

PLoS ONE, 8(5):e63400, Public Library of Science, 2013 (article)

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link (url) DOI [BibTex]

link (url) DOI [BibTex]


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Optimal distribution of contact forces with inverse-dynamics control

Righetti, L., Buchli, J., Mistry, M., Kalakrishnan, M., Schaal, S.

The International Journal of Robotics Research, 32(3):280-298, March 2013 (article)

Abstract
The development of legged robots for complex environments requires controllers that guarantee both high tracking performance and compliance with the environment. More specifically the control of the contact interaction with the environment is of crucial importance to ensure stable, robust and safe motions. In this contribution we develop an inverse-dynamics controller for floating-base robots under contact constraints that can minimize any combination of linear and quadratic costs in the contact constraints and the commands. Our main result is the exact analytical derivation of the controller. Such a result is particularly relevant for legged robots as it allows us to use torque redundancy to directly optimize contact interactions. For example, given a desired locomotion behavior, we can guarantee the minimization of contact forces to reduce slipping on difficult terrains while ensuring high tracking performance of the desired motion. The main advantages of the controller are its simplicity, computational efficiency and robustness to model inaccuracies. We present detailed experimental results on simulated humanoid and quadruped robots as well as a real quadruped robot. The experiments demonstrate that the controller can greatly improve the robustness of locomotion of the robots.1

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link (url) DOI [BibTex]

link (url) DOI [BibTex]


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Linear combination of one-step predictive information with an external reward in an episodic policy gradient setting: a critical analysis

Zahedi, K., Martius, G., Ay, N.

Frontiers in Psychology, 4(801), 2013 (article)

Abstract
One of the main challenges in the field of embodied artificial intelligence is the open-ended autonomous learning of complex behaviours. Our approach is to use task-independent, information-driven intrinsic motivation(s) to support task-dependent learning. The work presented here is a preliminary step in which we investigate the predictive information (the mutual information of the past and future of the sensor stream) as an intrinsic drive, ideally supporting any kind of task acquisition. Previous experiments have shown that the predictive information (PI) is a good candidate to support autonomous, open-ended learning of complex behaviours, because a maximisation of the PI corresponds to an exploration of morphology- and environment-dependent behavioural regularities. The idea is that these regularities can then be exploited in order to solve any given task. Three different experiments are presented and their results lead to the conclusion that the linear combination of the one-step PI with an external reward function is not generally recommended in an episodic policy gradient setting. Only for hard tasks a great speed-up can be achieved at the cost of an asymptotic performance lost.

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link (url) DOI [BibTex]


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Robustness of guided self-organization against sensorimotor disruptions

Martius, G.

Advances in Complex Systems, 16(02n03):1350001, 2013 (article)

Abstract
Self-organizing processes are crucial for the development of living beings. Practical applications in robots may benefit from the self-organization of behavior, e.g.~to increase fault tolerance and enhance flexibility, provided that external goals can also be achieved. We present results on the guidance of self-organizing control by visual target stimuli and show a remarkable robustness to sensorimotor disruptions. In a proof of concept study an autonomous wheeled robot is learning an object finding and ball-pushing task from scratch within a few minutes in continuous domains. The robustness is demonstrated by the rapid recovery of the performance after severe changes of the sensor configuration.

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DOI [BibTex]

DOI [BibTex]

2005


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Composite adaptive control with locally weighted statistical learning

Nakanishi, J., Farrell, J. A., Schaal, S.

Neural Networks, 18(1):71-90, January 2005, clmc (article)

Abstract
This paper introduces a provably stable learning adaptive control framework with statistical learning. The proposed algorithm employs nonlinear function approximation with automatic growth of the learning network according to the nonlinearities and the working domain of the control system. The unknown function in the dynamical system is approximated by piecewise linear models using a nonparametric regression technique. Local models are allocated as necessary and their parameters are optimized on-line. Inspired by composite adaptive control methods, the proposed learning adaptive control algorithm uses both the tracking error and the estimation error to update the parameters. We first discuss statistical learning of nonlinear functions, and motivate our choice of the locally weighted learning framework. Second, we begin with a class of first order SISO systems for theoretical development of our learning adaptive control framework, and present a stability proof including a parameter projection method that is needed to avoid potential singularities during adaptation. Then, we generalize our adaptive controller to higher order SISO systems, and discuss further extension to MIMO problems. Finally, we evaluate our theoretical control framework in numerical simulations to illustrate the effectiveness of the proposed learning adaptive controller for rapid convergence and high accuracy of control.

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link (url) [BibTex]

2005


link (url) [BibTex]


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Nonlinear optical spectroscopy of chiral molecules

Fischer, P., Hache, F.

CHIRALITY, 17(8):421-437, 2005 (article)

Abstract
We review nonlinear optical processes that are specific to chiral molecules in solution and on surfaces. In contrast to conventional natural optical activity phenomena, which depend linearly on the electric field strength of the optical field, we discuss how optical processes that are nonlinear (quadratic, cubic, and quartic) functions of the electromagnetic field strength may probe optically active centers and chiral vibrations. We show that nonlinear techniques open entirely new ways of exploring chirality in chemical and biological systems: The cubic processes give rise to nonlinear circular dichroism and nonlinear optical rotation and make it possible to observe dynamic chiral processes at ultrafast time scales. The quadratic second-harmonic and sum-frequency-generation phenomena and the quartic processes may arise entirely in the electric-dipole approximation and do not require the use of circularly polarized light to detect chirality: They provide surface selectivity and their observables can be relatively much larger than in linear optical activity. These processes also give rise to the generation of light at a new color, and in liquids this frequency conversion only occurs if the solution is optically active. We survey recent chiral nonlinear optical experiments and give examples of their application to problems of biophysical interest. (C) 2005 Wiley-Liss, Inc.

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DOI [BibTex]

DOI [BibTex]


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Negative refraction at optical frequencies in nonmagnetic two-component molecular media

Chen, Y., Fischer, P., Wise, F.

PHYSICAL REVIEW LETTERS, 95(6), 2005 (article)

Abstract
There is significant motivation to develop media with negative refractive indices at optical frequencies, but efforts in this direction are hampered by the weakness of the magnetic response at such frequencies. We show theoretically that a nonmagnetic medium with two atomic or molecular constituents can exhibit a negative refractive index. A negative index is possible even when the real parts of both the permittivity and permeability are positive. This surprising result provides a route to isotropic negative-index media at optical frequencies.

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DOI [BibTex]

DOI [BibTex]


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A model of smooth pursuit based on learning of the target dynamics using only retinal signals

Shibata, T., Tabata, H., Schaal, S., Kawato, M.

Neural Networks, 18, pages: 213-225, 2005, clmc (article)

Abstract
While the predictive nature of the primate smooth pursuit system has been evident through several behavioural and neurophysiological experiments, few models have attempted to explain these results comprehensively. The model we propose in this paper in line with previous models employing optimal control theory; however, we hypothesize two new issues: (1) the medical superior temporal (MST) area in the cerebral cortex implements a recurrent neural network (RNN) in order to predict the current or future target velocity, and (2) a forward model of the target motion is acquired by on-line learning. We use stimulation studies to demonstrate how our new model supports these hypotheses.

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link (url) [BibTex]

link (url) [BibTex]


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Parametric and Non-Parametric approaches for nonlinear tracking of moving objects

Hidaka, Y, Theodorou, E.

Technical Report-2005-1, 2005, clmc (article)

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PDF [BibTex]

PDF [BibTex]

2002


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Forward models in visuomotor control

Mehta, B., Schaal, S.

J Neurophysiol, 88(2):942-53, August 2002, clmc (article)

Abstract
In recent years, an increasing number of research projects investigated whether the central nervous system employs internal models in motor control. While inverse models in the control loop can be identified more readily in both motor behavior and the firing of single neurons, providing direct evidence for the existence of forward models is more complicated. In this paper, we will discuss such an identification of forward models in the context of the visuomotor control of an unstable dynamic system, the balancing of a pole on a finger. Pole balancing imposes stringent constraints on the biological controller, as it needs to cope with the large delays of visual information processing while keeping the pole at an unstable equilibrium. We hypothesize various model-based and non-model-based control schemes of how visuomotor control can be accomplished in this task, including Smith Predictors, predictors with Kalman filters, tapped-delay line control, and delay-uncompensated control. Behavioral experiments with human participants allow exclusion of most of the hypothesized control schemes. In the end, our data support the existence of a forward model in the sensory preprocessing loop of control. As an important part of our research, we will provide a discussion of when and how forward models can be identified and also the possible pitfalls in the search for forward models in control.

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link (url) [BibTex]

2002


link (url) [BibTex]


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Chirality-specific nonlinear spectroscopies in isotropic media

Fischer, P., Albrecht, A.

BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 75(5):1119-1124, 2002, 10th International Conference on Time-Resolved Vibrational Spectroscopy (TRVS 2001), OKAZZAKI, JAPAN, MAY 21-25, 2001 (article)

Abstract
Sum or difference frequency generation (SFG or DFG) in isotropic media is in the electric-dipole approximation only symmetry allowed for optically active systems. The hyperpolarizability giving rise to these three-wave mixing processes features only one isotropic component. It factorizes into two terms, an energy (denominator) factor and a triple product of transition moments. These forbid degenerate SFG, i.e., second harmonic generation, as well as the existence of the linear electrooptic effect (Pockels effect) in isotropic media. This second order response also has no static limit, which leads to particularly strong resonance phenomena that are qualitatively different from those usually seen in the ubiquitous even-wave mixing spectroscopies. In particular, the participation of two (not the usual one) excited states is essential to achieve dramatic resonance enhancement, We report our first efforts to see such resonantly enhanced chirality specific SFG.

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DOI [BibTex]

DOI [BibTex]


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The chiral specificity of sum-frequency generation in solutions

Fischer, P., Beckwitt, K., Wise, F., Albrecht, A.

CHEMICAL PHYSICS LETTERS, 352(5-6):463-468, 2002 (article)

Abstract
Sum-frequency generation in isotropic media is in the electric-dipole approximation the only symmetry allowed for chiral systems. We demonstrate that the sum-frequency intensity from an optically active liquid depends quadratically on the difference in concentration of the two enantiomers. The dominant contribution to the signal is found to be due to the chirality specific electric-dipolar three-wave mixing nonlinearity. Selecting the polarization of all fields allows the chiral electric-dipolar contributions to the bulk sum-frequency signal to be discerned from any achiral magnetic-dipolar and electric-quadrupolar contributions. (C) 2002 Published by Elsevier Science B.V.

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DOI [BibTex]

DOI [BibTex]


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On optical rectification in isotropic media

Fischer, P., Albrecht, A.

LASER PHYSICS, 12(8):1177-1181, 2002 (article)

Abstract
Coherent nonlinear optical processes at second-order are only electric-dipole allowed in isotropic media that are optically active. Sum-frequency generation in chiral liquids has recently been observed, and difference-frequency and optical rectification have been predicted to exist in isotropic chiral media. Both Rayleigh-Schrodinger perturbation theory and the density matrix approach are used to discuss the quantum-chemical basis of optical rectification in optically active liquids. For pinene we compute the corresponding orientationally averaged hyperpolarizability, and estimate the light-induced dc electric polarization and the consequent voltage across a measuring capacitor it may give rise to near resonance.

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[BibTex]

[BibTex]


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Scalable techniques from nonparameteric statistics for real-time robot learning

Schaal, S., Atkeson, C. G., Vijayakumar, S.

Applied Intelligence, 17(1):49-60, 2002, clmc (article)

Abstract
Locally weighted learning (LWL) is a class of techniques from nonparametric statistics that provides useful representations and training algorithms for learning about complex phenomena during autonomous adaptive control of robotic systems. This paper introduces several LWL algorithms that have been tested successfully in real-time learning of complex robot tasks. We discuss two major classes of LWL, memory-based LWL and purely incremental LWL that does not need to remember any data explicitly. In contrast to the traditional belief that LWL methods cannot work well in high-dimensional spaces, we provide new algorithms that have been tested on up to 90 dimensional learning problems. The applicability of our LWL algorithms is demonstrated in various robot learning examples, including the learning of devil-sticking, pole-balancing by a humanoid robot arm, and inverse-dynamics learning for a seven and a 30 degree-of-freedom robot. In all these examples, the application of our statistical neural networks techniques allowed either faster or more accurate acquisition of motor control than classical control engineering.

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link (url) [BibTex]

link (url) [BibTex]

1998


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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.

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DOI [BibTex]

1998


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.

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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.

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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.

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DOI [BibTex]

DOI [BibTex]


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Constructive incremental learning from only local information

Schaal, S., Atkeson, C. G.

Neural Computation, 10(8):2047-2084, 1998, clmc (article)

Abstract
We introduce a constructive, incremental learning system for regression problems that models data by means of spatially localized linear models. In contrast to other approaches, the size and shape of the receptive field of each locally linear model as well as the parameters of the locally linear model itself are learned independently, i.e., without the need for competition or any other kind of communication. Independent learning is accomplished by incrementally minimizing a weighted local cross validation error. As a result, we obtain a learning system that can allocate resources as needed while dealing with the bias-variance dilemma in a principled way. The spatial localization of the linear models increases robustness towards negative interference. Our learning system can be interpreted as a nonparametric adaptive bandwidth smoother, as a mixture of experts where the experts are trained in isolation, and as a learning system which profits from combining independent expert knowledge on the same problem. This paper illustrates the potential learning capabilities of purely local learning and offers an interesting and powerful approach to learning with receptive fields. 

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link (url) [BibTex]

link (url) [BibTex]


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Local adaptive subspace regression

Vijayakumar, S., Schaal, S.

Neural Processing Letters, 7(3):139-149, 1998, clmc (article)

Abstract
Incremental learning of sensorimotor transformations in high dimensional spaces is one of the basic prerequisites for the success of autonomous robot devices as well as biological movement systems. So far, due to sparsity of data in high dimensional spaces, learning in such settings requires a significant amount of prior knowledge about the learning task, usually provided by a human expert. In this paper we suggest a partial revision of the view. Based on empirical studies, we observed that, despite being globally high dimensional and sparse, data distributions from physical movement systems are locally low dimensional and dense. Under this assumption, we derive a learning algorithm, Locally Adaptive Subspace Regression, that exploits this property by combining a dynamically growing local dimensionality reduction technique  as a preprocessing step with a nonparametric learning technique, locally weighted regression, that also learns the region of validity of the regression. The usefulness of the algorithm and the validity of its assumptions are illustrated for a synthetic data set, and for data of the inverse dynamics of human arm movements and an actual 7 degree-of-freedom anthropomorphic robot arm. 

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link (url) [BibTex]

link (url) [BibTex]