The Degrees of Freedom of Partial Least Squares Regression

The derivation of statistical properties for Partial Least Squares regression can be a challenging task. The reason is that the construction of latent components from the predictor variables also depends on the response variable. While this typically leads to good performance and interpretable models in practice, it makes the statistical analysis more involved. In this work, we study the intrinsic complexity of Partial Least Squares Regression. Our contribution is an unbiased estimate of its Degrees of Freedom. It is defined as the trace of the first derivative of the fitted values, seen as a function of the response. We establish two equivalent representations that rely on the close connection of Partial Least Squares to matrix decompositions and Krylov subspace techniques. We show that the Degrees of Freedom depend on the collinearity of the predictor variables: The lower the collinearity is, the higher the Degrees of Freedom are. In particular, they are typically higher than the naive approach that defines the Degrees of Freedom as the number of components. Further, we illustrate how the Degrees of Freedom approach can be used for the comparison of different regression methods. In the experimental section, we show that our Degrees of Freedom estimate in combination with information criteria is useful for model selection.Comment: to appear in the Journal of the American Statistical Associatio

Spatially Resolved Magnetization in the Bose-Einstein Condensed State of BaCuSi2O6: Evidence for Imperfect Frustration

In order to understand the nature of the two-dimensional Bose-Einstein condensed (BEC) phase in BaCuSi2O6, we performed detailed 63Cu and 29Si NMR above the critical magnetic field, Hc1= 23.4 T. The two different alternating layers present in the system have very different local magnetizations close to Hc1; one is very weak, and its size and field dependence are highly sensitive to the nature of inter-layer coupling. Its precise value could only be determined by "on-site" 63Cu NMR, and the data are fully reproduced by a model of interacting hard-core bosons in which the perfect frustration associated to tetragonal symmetry is slightly lifted, leading to the conclusion that the population of the less populated layers is not fully incoherent but must be partially condensed

Free-electron Model for Mesoscopic Force Fluctuations in Nanowires

When two metal electrodes are separated, a nanometer sized wire (nanowire) is formed just before the contact breaks. The electrical conduction measured during this retraction process shows signs of quantized conductance in units of G_0=2e^2/h. Recent experiments show that the force acting on the wire during separation fluctuates, which has been interpreted as being due to atomic rearrangements. In this report we use a simple free electron model, for two simple geometries, and show that the electronic contribution to the force fluctuations is comparable to the experimentally found values, about 2 nN.Comment: 4 pages, 3 figures, reference correcte

Rotation of an atomic Bose-Einstein condensate with and without a quantized vortex

We theoretically examine the rotation of an atomic Bose-Einstein condensate in an elliptical trap, both in the absence and presence of a quantized vortex. Two methods of introducing the rotating potential are considered - adiabatically increasing the rotation frequency at fixed ellipticity, and adiabatically increasing the trap ellipticity at fixed rotation frequency. Extensive simulations of the Gross-Pitaevskii equation are employed to map out the points where the condensate becomes unstable and ultimately forms a vortex lattice. We highlight the key features of having a quantized vortex in the initial condensate. In particular, we find that the presence of the vortex causes the instabilities to shift to lower or higher rotation frequencies, depending on the direction of the vortex relative to the trap rotation.Comment: 15 pages, 8 figure

Highly parallel multi-physics simulation of muscular activation and EMG

Simulation of skeletal muscle activation can help to interpret electromyographic measurements and infer the behavior of the muscle fibers. Existing models consider simplified geometries or a low number of muscle fibers to reduce the computation time. We demonstrate how to simulate a finely-resolved model of biceps brachii with a typical number of 270.000 fibers. We have used domain decomposition to run simulations on 27.000 cores of the supercomputer HazelHen at HLRS in Stuttgart, Germany. We present details on opendihu, our software framework. Its configurability, efficient data structures and modular software architecture target usability, performance and extensibility for future models. We present good parallel weak scaling of the simulations

Incipient charge order observed by NMR in the normal state of YBa2Cu3Oy

The pseudogap regime of high-temperature cuprates harbours diverse manifestations of electronic ordering whose exact nature and universality remain debated. Here, we show that the short-ranged charge order recently reported in the normal state of YBa2Cu3Oy corresponds to a truly static modulation of the charge density. We also show that this modulation impacts on most electronic properties, that it appears jointly with intra-unit-cell nematic, but not magnetic, order, and that it exhibits differences with the charge density wave observed at lower temperatures in high magnetic fields. These observations prove mostly universal, they place new constraints on the origin of the charge density wave and they reveal that the charge modulation is pinned by native defects. Similarities with results in layered metals such as NbSe2, in which defects nucleate halos of incipient charge density wave at temperatures above the ordering transition, raise the possibility that order-parameter fluctuations, but no static order, would be observed in the normal state of most cuprates if disorder were absent.Comment: Updated version. Free download at Nature Comm. website (doi below