Bridge Simulation and Metric Estimation on Landmark Manifolds

We present an inference algorithm and connected Monte Carlo based estimation procedures for metric estimation from landmark configurations distributed according to the transition distribution of a Riemannian Brownian motion arising from the Large Deformation Diffeomorphic Metric Mapping (LDDMM) metric. The distribution possesses properties similar to the regular Euclidean normal distribution but its transition density is governed by a high-dimensional PDE with no closed-form solution in the nonlinear case. We show how the density can be numerically approximated by Monte Carlo sampling of conditioned Brownian bridges, and we use this to estimate parameters of the LDDMM kernel and thus the metric structure by maximum likelihood

A graphical, scalable and intuitive method for the placement and the connection of biological cells

We introduce a graphical method originating from the computer graphics domain that is used for the arbitrary and intuitive placement of cells over a two-dimensional manifold. Using a bitmap image as input, where the color indicates the identity of the different structures and the alpha channel indicates the local cell density, this method guarantees a discrete distribution of cell position respecting the local density function. This method scales to any number of cells, allows to specify several different structures at once with arbitrary shapes and provides a scalable and versatile alternative to the more classical assumption of a uniform non-spatial distribution. Furthermore, several connection schemes can be derived from the paired distances between cells using either an automatic mapping or a user-defined local reference frame, providing new computational properties for the underlying model. The method is illustrated on a discrete homogeneous neural field, on the distribution of cones and rods in the retina and on a coronal view of the basal ganglia.Comment: Corresponding code at https://github.com/rougier/spatial-computatio

Calculation of time resolution of the J-PET tomograph using the Kernel Density Estimation

In this paper we estimate the time resolution of the J-PET scanner built from plastic scintillators. We incorporate the method of signal processing using the Tikhonov regularization framework and the Kernel Density Estimation method. We obtain simple, closed-form analytical formulas for time resolutions. The proposed method is validated using signals registered by means of the single detection unit of the J-PET tomograph built out from 30 cm long plastic scintillator strip. It is shown that the experimental and theoretical results, obtained for the J-PET scanner equipped with vacuum tube photomultipliers, are consistent.Comment: 25 pages, 11 figure

Fine Tuning Classical and Quantum Molecular Dynamics using a Generalized Langevin Equation

Generalized Langevin Equation (GLE) thermostats have been used very effectively as a tool to manipulate and optimize the sampling of thermodynamic ensembles and the associated static properties. Here we show that a similar, exquisite level of control can be achieved for the dynamical properties computed from thermostatted trajectories. By developing quantitative measures of the disturbance induced by the GLE to the Hamiltonian dynamics of a harmonic oscillator, we show that these analytical results accurately predict the behavior of strongly anharmonic systems. We also show that it is possible to correct, to a significant extent, the effects of the GLE term onto the corresponding microcanonical dynamics, which puts on more solid grounds the use of non-equilibrium Langevin dynamics to approximate quantum nuclear effects and could help improve the prediction of dynamical quantities from techniques that use a Langevin term to stabilize dynamics. Finally we address the use of thermostats in the context of approximate path-integral-based models of quantum nuclear dynamics. We demonstrate that a custom-tailored GLE can alleviate some of the artifacts associated with these techniques, improving the quality of results for the modelling of vibrational dynamics of molecules, liquids and solids