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Chiral molecules split light: Reflection and refraction in a chiral liquid

Ghosh, A., Fischer, P.

PHYSICAL REVIEW LETTERS, 97(17), 2006, Featured highlight ‘Fundamental optical physics: Refraction’ Nature Photonics, Nov. 2006. (article)

Abstract
A light beam changes direction as it enters a liquid at an angle from another medium, such as air. Should the liquid contain molecules that lack mirror symmetry, then it has been predicted by Fresnel that the light beam will not only change direction, but will actually split into two separate beams with a small difference in the respective angles of refraction. Here we report the observation of this phenomenon. We also demonstrate that the angle of reflection does not equal the angle of incidence in a chiral medium. Unlike conventional optical rotation, which depends on the path-length through the sample, the reported reflection and refraction phenomena arise within a few wavelengths at the interface and thereby suggest a new approach to polarimetry that can be used in microfluidic volumes.

Featured highlight ‘Fundamental optical physics: Refraction’ Nature Photonics, Nov. 2006.

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DOI [BibTex]

DOI [BibTex]


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Learning operational space control

Peters, J., Schaal, S.

In Robotics: Science and Systems II (RSS 2006), pages: 255-262, (Editors: Gaurav S. Sukhatme and Stefan Schaal and Wolfram Burgard and Dieter Fox), Cambridge, MA: MIT Press, RSS , 2006, clmc (inproceedings)

Abstract
While operational space control is of essential importance for robotics and well-understood from an analytical point of view, it can be prohibitively hard to achieve accurate control in face of modeling errors, which are inevitable in complex robots, e.g., humanoid robots. In such cases, learning control methods can offer an interesting alternative to analytical control algorithms. However, the resulting learning problem is ill-defined as it requires to learn an inverse mapping of a usually redundant system, which is well known to suffer from the property of non-covexity of the solution space, i.e., the learning system could generate motor commands that try to steer the robot into physically impossible configurations. A first important insight for this paper is that, nevertheless, a physically correct solution to the inverse problem does exits when learning of the inverse map is performed in a suitable piecewise linear way. The second crucial component for our work is based on a recent insight that many operational space controllers can be understood in terms of a constraint optimal control problem. The cost function associated with this optimal control problem allows us to formulate a learning algorithm that automatically synthesizes a globally consistent desired resolution of redundancy while learning the operational space controller. From the view of machine learning, the learning problem corresponds to a reinforcement learning problem that maximizes an immediate reward and that employs an expectation-maximization policy search algorithm. Evaluations on a three degrees of freedom robot arm illustrate the feasability of our suggested approach.

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link (url) [BibTex]

link (url) [BibTex]


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Reinforcement Learning for Parameterized Motor Primitives

Peters, J., Schaal, S.

In Proceedings of the 2006 International Joint Conference on Neural Networks, pages: 73-80, IJCNN, 2006, clmc (inproceedings)

Abstract
One of the major challenges in both action generation for robotics and in the understanding of human motor control is to learn the "building blocks of movement generation", called motor primitives. Motor primitives, as used in this paper, are parameterized control policies such as splines or nonlinear differential equations with desired attractor properties. While a lot of progress has been made in teaching parameterized motor primitives using supervised or imitation learning, the self-improvement by interaction of the system with the environment remains a challenging problem. In this paper, we evaluate different reinforcement learning approaches for improving the performance of parameterized motor primitives. For pursuing this goal, we highlight the difficulties with current reinforcement learning methods, and outline both established and novel algorithms for the gradient-based improvement of parameterized policies. We compare these algorithms in the context of motor primitive learning, and show that our most modern algorithm, the Episodic Natural Actor-Critic outperforms previous algorithms by at least an order of magnitude. We demonstrate the efficiency of this reinforcement learning method in the application of learning to hit a baseball with an anthropomorphic robot arm.

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link (url) DOI [BibTex]

link (url) DOI [BibTex]


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Direct chiral discrimination in NMR spectroscopy

Buckingham, A., Fischer, P.

CHEMICAL PHYSICS, 324(1):111-116, 2006 (article)

Abstract
Conventional nuclear magnetic resonance spectroscopy is unable to distinguish between the two mirror-image forms (enantiomers) of a chiral molecule. This is because the NMR spectrum is determined by the chemical shifts and spin-spin coupling constants which - in the absence of a chiral solvent - are identical for the two enantiomers. We discuss how chirality may nevertheless be directly detected in liquid-state NMR spectroscopy: In a chiral molecule, the rotating nuclear magnetic moment induces an electric dipole moment in the direction perpendicular to itself and to the permanent magnetic field of the spectrometer. We present computations of the precessing electric polarization following a pi/2 pulse. Our estimates indicate that the electric polarization should be detectable in favourable cases. We also predict that application of an electrostatic field induces a chirally sensitive magnetization oscillating in the direction of the permanent magnetic field. We show that the electric-field-perturbed chemical shift tensor, the nuclear magnetic shielding polarizability, underlies these chiral NMR effects. (c) 2005 Elsevier B.V. All rights reserved.

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DOI [BibTex]

DOI [BibTex]


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NONLINEAR OPTICAL PROPERTIES OF CHIRAL LIQUIDS Electric-dipolar pseudoscalars in nonlinear optics

Fischer, P., Champagne, B.

In NON-LINEAR OPTICAL PROPERTIES OF MATTER: FROM MOLECULES TO CONDENSED PHASES, 1, pages: 359-381, Challenges and Advances in Computational Chemistry and Physics, 2006 (incollection)

Abstract
We give all overview of linear and nonlinear optical processes that can be specific to chiral molecules in isotropic media. Specifically, we discuss the pseudoscalars that underlie nonlinear optical activity and chiral frequency conversion processes in fluids. We show that nonlinear optical techniques open entirely new ways of exploring chirality: Sum-frequency-generation (SFG) at second-order and BioCARS at fourth-order arise in the electric-dipole approximation and do not require circularly polarized light to detect chiral molecules in solution. Here the frequency conversion in itself is a measure of chirality. This is in contrast to natural optical activity phenomena which are based on the interference of radiation from induced oscillating electric and magnetic dipoles, and which are observed as a differential response to right and left circularly polarized light. We give examples from our SFG experiments in optically active solutions and show how the application of an additional static electric field to sum-frequency generation allows the absolute configuration of the chiral solute to be determined via all electric-dipolar process. Results from ab initio calculations of the SFG pseudoscalar are presented for a number of chiral molecules

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[BibTex]

[BibTex]


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Ring-resonator-based frequency-domain optical activity measurements of a chiral liquid

Vollmer, F., Fischer, P.

OPTICS LETTERS, 31(4):453-455, 2006 (article)

Abstract
Chiral liquids rotate the plane of polarization of linearly polarized light and are therefore optically active. Here we show that optical rotation can be observed in the frequency domain. A chiral liquid introduced in a fiber-loop ring resonator that supports left and right circularly polarized modes gives rise to relative frequency shifts that are a direct measure of the liquid's circular birefringence and hence of its optical activity. The effect is in principle not diminished if the circumference of the ring is reduced. The technique is similarly applicable to refractive index and linear birefringence measurements. (c) 2006 Optical Society of America.

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DOI [BibTex]


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Sign of the refractive index in a gain medium with negative permittivity and permeability

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

JOURNAL OF THE OPTICAL SOCIETY OF AMERICA B-OPTICAL PHYSICS, 23(1):45-50, 2006 (article)

Abstract
We show how the sign of the refractive index in any medium may be derived using a rigorous analysis based on Einstein causality. In particular, we consider left-handed materials, i.e., media that have negative permittivities and permeabilities at the frequency of interest. We find that the consideration of gain in such media can give rise to a positive refractive index. (c) 2006 Optical Society of America.

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DOI [BibTex]

DOI [BibTex]


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Statistical Learning of LQG controllers

Theodorou, E.

Technical Report-2006-1, Computational Action and Vision Lab University of Minnesota, 2006, clmc (techreport)

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PDF [BibTex]

PDF [BibTex]


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Approximate nearest neighbor regression in very high dimensions

Vijayakumar, S., DSouza, A., Schaal, S.

In Nearest-Neighbor Methods in Learning and Vision, pages: 103-142, (Editors: Shakhnarovich, G.;Darrell, T.;Indyk, P.), Cambridge, MA: MIT Press, 2006, clmc (inbook)

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link (url) [BibTex]

link (url) [BibTex]

1998


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Programmable pattern generators

Schaal, S., Sternad, D.

In 3rd International Conference on Computational Intelligence in Neuroscience, pages: 48-51, Research Triangle Park, NC, Oct. 24-28, October 1998, clmc (inproceedings)

Abstract
This paper explores the idea to create complex human-like arm movements from movement primitives based on nonlinear attractor dynamics. Each degree-of-freedom of an arm is assumed to have two independent abilities to create movement, one through a discrete dynamic system, and one through a rhythmic system. The discrete system creates point-to-point movements based on internal or external target specifications. The rhythmic system can add an additional oscillatory movement relative to the current position of the discrete system. In the present study, we develop appropriate dynamic systems that can realize the above model, motivate the particular choice of the systems from a biological and engineering point of view, and present simulation results of the performance of such movement primitives. Implementation results on a Sarcos Dexterous Arm are discussed.

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link (url) [BibTex]

1998


link (url) [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.

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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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Robust local learning in high dimensional spaces

Vijayakumar, S., Schaal, S.

In 5th Joint Symposium on Neural Computation, pages: 186-193, Institute for Neural Computation, University of California, San Diego, San Diego, CA, 1998, clmc (inproceedings)

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 this 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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[BibTex]

[BibTex]


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Local dimensionality reduction

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

In Advances in Neural Information Processing Systems 10, pages: 633-639, (Editors: Jordan, M. I.;Kearns, M. J.;Solla, S. A.), MIT Press, Cambridge, MA, 1998, clmc (inproceedings)

Abstract
If globally high dimensional data has locally only low dimensional distributions, it is advantageous to perform a local dimensionality reduction before further processing the data. In this paper we examine several techniques for local dimensionality reduction in the context of locally weighted linear regression. As possible candidates, we derive local versions of factor analysis regression, principle component regression, principle component regression on joint distributions, and partial least squares regression. After outlining the statistical bases of these methods, we perform Monte Carlo simulations to evaluate their robustness with respect to violations of their statistical assumptions. One surprising outcome is that locally weighted partial least squares regression offers the best average results, thus outperforming even factor analysis, the theoretically most appealing of our candidate techniques.

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link (url) [BibTex]

link (url) [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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Biomimetic gaze stabilization based on a study of the vestibulocerebellum

Shibata, T., Schaal, S.

In European Workshop on Learning Robots, pages: 84-94, Edinburgh, UK, 1998, clmc (inproceedings)

Abstract
Accurate oculomotor control is one of the essential pre-requisites for successful visuomotor coordination. In this paper, we suggest a biologically inspired control system for learning gaze stabilization with a biomimetic robotic oculomotor system. In a stepwise fashion, we develop a control circuit for the vestibulo-ocular reflex (VOR) and the opto-kinetic response (OKR), and add a nonlinear learning network to allow adaptivity. We discuss the parallels and differences of our system with biological oculomotor control and suggest solutions how to deal with nonlinearities and time delays in the control system. In simulation and actual robot studies, we demonstrate that our system can learn gaze stabilization in real time in only a few seconds with high final accuracy.

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link (url) [BibTex]

link (url) [BibTex]


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Towards biomimetic vision

Shibata, T., Schaal, S.

In International Conference on Intelligence Robots and Systems, pages: 872-879, Victoria, Canada, 1998, clmc (inproceedings)

Abstract
Oculomotor control is the foundation of most biological visual systems, as well as an important component in the entire perceptual-motor system. We review some of the most basic principles of biological oculomotor systems, and explore their usefulness from both the biological and computational point of view. As an example of biomimetic oculomotor control, we present the state of our implementations and experimental results using the vestibulo-ocular-reflex and opto-kinetic-reflex paradigm

am

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. 

am

link (url) [BibTex]

link (url) [BibTex]