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2010


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Using an Infinite Von Mises-Fisher Mixture Model to Cluster Treatment Beam Directions in External Radiation Therapy

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

In pages: 746-751 , (Editors: Draghici, S. , T.M. Khoshgoftaar, V. Palade, W. Pedrycz, M.A. Wani, X. Zhu), IEEE, Piscataway, NJ, USA, Ninth International Conference on Machine Learning and Applications (ICMLA), December 2010 (inproceedings)

Abstract
We present a method for fully automated selection of treatment beam ensembles for external radiation therapy. We reformulate the beam angle selection problem as a clustering problem of locally ideal beam orientations distributed on the unit sphere. For this purpose we construct an infinite mixture of von Mises-Fisher distributions, which is suited in general for density estimation from data on the D-dimensional sphere. Using a nonparametric Dirichlet process prior, our model infers probability distributions over both the number of clusters and their parameter values. We describe an efficient Markov chain Monte Carlo inference algorithm for posterior inference from experimental data in this model. The performance of the suggested beam angle selection framework is illustrated for one intra-cranial, pancreas, and prostate case each. The infinite von Mises-Fisher mixture model (iMFMM) creates between 18 and 32 clusters, depending on the patient anatomy. This suggests to use the iMFMM directly for beam ensemble selection in robotic radio surgery, or to generate low-dimensional input for both subsequent optimization of trajectories for arc therapy and beam ensemble selection for conventional radiation therapy.

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Web DOI [BibTex]

2010


Web DOI [BibTex]


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Coherent Inference on Optimal Play in Game Trees

Hennig, P., Stern, D., Graepel, T.

In JMLR Workshop and Conference Proceedings Volume 9: AISTATS 2010, pages: 326-333, (Editors: Teh, Y.W. , M. Titterington ), JMLR, Cambridge, MA, USA, Thirteenth International Conference on Artificial Intelligence and Statistics, May 2010 (inproceedings)

Abstract
Round-based games are an instance of discrete planning problems. Some of the best contemporary game tree search algorithms use random roll-outs as data. Relying on a good policy, they learn on-policy values by propagating information upwards in the tree, but not between sibling nodes. Here, we present a generative model and a corresponding approximate message passing scheme for inference on the optimal, off-policy value of nodes in smooth AND/OR trees, given random roll-outs. The crucial insight is that the distribution of values in game trees is not completely arbitrary. We define a generative model of the on-policy values using a latent score for each state, representing the value under the random roll-out policy. Inference on the values under the optimal policy separates into an inductive, pre-data step and a deductive, post-data part. Both can be solved approximately with Expectation Propagation, allowing off-policy value inference for any node in the (exponentially big) tree in linear time.

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PDF Web [BibTex]

PDF Web [BibTex]


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Molecular QED of coherent and incoherent sum-frequency and second-harmonic generation in chiral liquids in the presence of a static electric field

Fischer, P., Salam, A.

MOLECULAR PHYSICS, 108(14):1857-1868, 2010 (article)

Abstract
Coherent second-order nonlinear optical processes are symmetry forbidden in centrosymmetric environments in the electric-dipole approximation. In liquids that contain chiral molecules, however, and which therefore lack mirror image symmetry, coherent sum-frequency generation is possible, whereas second-harmonic generation remains forbidden. Here we apply the theory of molecular quantum electrodynamics to the calculation of the matrix element, transition rate, and integrated signal intensity for sum-frequency and second-harmonic generation taking place in a chiral liquid in the presence and absence of a static electric field, to examine which coherent and incoherent processes exist in the electric-dipole approximation in liquids. Third- and fourth-order time-dependent perturbation theory is employed in combination with single-sided Feynman diagrams to evaluate two contributions arising from static field-free and field-induced processes. It is found that, in addition to the coherent term, an incoherent process exists for sum-frequency generation in liquids. Surprisingly, in the case of dc-field-induced second-harmonic generation, the incoherent contribution is found to always vanish for isotropic chiral liquids even though hyper-Rayleigh second-harmonic generation and electric-field-induced second-harmonic generation are both independently symmetry allowed in any liquid.

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DOI [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]