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2017


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Probabilistic Line Searches for Stochastic Optimization

Mahsereci, M., Hennig, P.

Journal of Machine Learning Research, 18(119):1-59, November 2017 (article)

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link (url) Project Page [BibTex]

2017


link (url) Project Page [BibTex]


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Early Stopping Without a Validation Set

Mahsereci, M., Balles, L., Lassner, C., Hennig, P.

arXiv preprint arXiv:1703.09580, 2017 (article)

Abstract
Early stopping is a widely used technique to prevent poor generalization performance when training an over-expressive model by means of gradient-based optimization. To find a good point to halt the optimizer, a common practice is to split the dataset into a training and a smaller validation set to obtain an ongoing estimate of the generalization performance. In this paper we propose a novel early stopping criterion which is based on fast-to-compute, local statistics of the computed gradients and entirely removes the need for a held-out validation set. Our experiments show that this is a viable approach in the setting of least-squares and logistic regression as well as neural networks.

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link (url) Project Page Project Page [BibTex]


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Krylov Subspace Recycling for Fast Iterative Least-Squares in Machine Learning

Roos, F. D., Hennig, P.

arXiv preprint arXiv:1706.00241, 2017 (article)

Abstract
Solving symmetric positive definite linear problems is a fundamental computational task in machine learning. The exact solution, famously, is cubicly expensive in the size of the matrix. To alleviate this problem, several linear-time approximations, such as spectral and inducing-point methods, have been suggested and are now in wide use. These are low-rank approximations that choose the low-rank space a priori and do not refine it over time. While this allows linear cost in the data-set size, it also causes a finite, uncorrected approximation error. Authors from numerical linear algebra have explored ways to iteratively refine such low-rank approximations, at a cost of a small number of matrix-vector multiplications. This idea is particularly interesting in the many situations in machine learning where one has to solve a sequence of related symmetric positive definite linear problems. From the machine learning perspective, such deflation methods can be interpreted as transfer learning of a low-rank approximation across a time-series of numerical tasks. We study the use of such methods for our field. Our empirical results show that, on regression and classification problems of intermediate size, this approach can interpolate between low computational cost and numerical precision.

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link (url) Project Page [BibTex]


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Convergence Analysis of Deterministic Kernel-Based Quadrature Rules in Misspecified Settings

Kanagawa, M., Sriperumbudur, B. K., Fukumizu, K.

Arxiv e-prints, arXiv:1709.00147v1 [math.NA], 2017 (article)

Abstract
This paper presents convergence analysis of kernel-based quadrature rules in misspecified settings, focusing on deterministic quadrature in Sobolev spaces. In particular, we deal with misspecified settings where a test integrand is less smooth than a Sobolev RKHS based on which a quadrature rule is constructed. We provide convergence guarantees based on two different assumptions on a quadrature rule: one on quadrature weights, and the other on design points. More precisely, we show that convergence rates can be derived (i) if the sum of absolute weights remains constant (or does not increase quickly), or (ii) if the minimum distance between distance design points does not decrease very quickly. As a consequence of the latter result, we derive a rate of convergence for Bayesian quadrature in misspecified settings. We reveal a condition on design points to make Bayesian quadrature robust to misspecification, and show that, under this condition, it may adaptively achieve the optimal rate of convergence in the Sobolev space of a lesser order (i.e., of the unknown smoothness of a test integrand), under a slightly stronger regularity condition on the integrand.

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arXiv [BibTex]

arXiv [BibTex]


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Functionalised metal-organic frameworks: a novel approach to stabilising single metal atoms

Szilágyi, P. Á., Rogers, D. M., Zaiser, I., Callini, E., Turner, S., Borgschulte, A., Züttel, A., Geerlings, H., Hirscher, M., Dam, B.

{Journal of Materials Chemistry A}, 5(30):15559-15566, Royal Society of Chemistry, Cambridge, UK, 2017 (article)

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DOI [BibTex]

DOI [BibTex]


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Exploiting diffusion barrier and chemical affinity of metal-organic frameworks for efficient hydrogen isotope separation

Kim, J. Y., Balderas-Xicohténcatl, R., Zhang, L., Kang, S. G., Hirscher, M., Oh, H., Moon, H. R.

{Journal of the American Chemical Society}, 139(42):15135-15141, American Chemical Society, Washington, DC, 2017 (article)

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DOI [BibTex]

DOI [BibTex]


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Facile fabrication of mesoporous silica micro-jets with multi-functionalities

Vilela, D., Hortelao, A. C., Balderas-Xicohténcatl, R., Hirscher, M., Hahn, K., Ma, X., Sánchez, S.

{Nanoscale}, 9(37):13990-13997, Royal Society of Chemistry, Cambridge, UK, 2017 (article)

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DOI [BibTex]

DOI [BibTex]


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Selective hydrogen isotope separation via breathing transition in MIL-53(Al)

Kim, J. Y., Zhang, L., Balderas-Xicohténcatl, R., Park, J., Hirscher, M., Moon, H. R., Oh, H.

{Journal of the American Chemical Society}, 139(49):17743-17746, American Chemical Society, Washington, DC, 2017 (article)

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DOI [BibTex]

DOI [BibTex]


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Efficient synthesis for large-scale production and characterization for hydrogen storage of ligand exchanged MOF-74/174/184-M (M\textequalsMg2+, Ni2+)

Oh, H., Maurer, S., Balderas-Xicohténcatl, R., Arnold, L., Magdysyuk, O. V., Schütz, G., Müller, U., Hirscher, M.

{International Journal of Hydrogen Energy}, 42(2):1027-1035, Elsevier, Amsterdam, 2017 (article)

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DOI [BibTex]

DOI [BibTex]


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Efficiency of analytical and sampling-based uncertainty propagation in intensity-modulated proton therapy

Wahl, N., Hennig, P., Wieser, H. P., Bangert, M.

Physics in Medicine & Biology, 62(14):5790-5807, 2017 (article)

Abstract
The sensitivity of intensity-modulated proton therapy (IMPT) treatment plans to uncertainties can be quantified and mitigated with robust/min-max and stochastic/probabilistic treatment analysis and optimization techniques. Those methods usually rely on sparse random, importance, or worst-case sampling. Inevitably, this imposes a trade-off between computational speed and accuracy of the uncertainty propagation. Here, we investigate analytical probabilistic modeling (APM) as an alternative for uncertainty propagation and minimization in IMPT that does not rely on scenario sampling. APM propagates probability distributions over range and setup uncertainties via a Gaussian pencil-beam approximation into moments of the probability distributions over the resulting dose in closed form. It supports arbitrary correlation models and allows for efficient incorporation of fractionation effects regarding random and systematic errors. We evaluate the trade-off between run-time and accuracy of APM uncertainty computations on three patient datasets. Results are compared against reference computations facilitating importance and random sampling. Two approximation techniques to accelerate uncertainty propagation and minimization based on probabilistic treatment plan optimization are presented. Runtimes are measured on CPU and GPU platforms, dosimetric accuracy is quantified in comparison to a sampling-based benchmark (5000 random samples). APM accurately propagates range and setup uncertainties into dose uncertainties at competitive run-times (GPU ##IMG## [http://ej.iop.org/images/0031-9155/62/14/5790/pmbaa6ec5ieqn001.gif] {$\leqslant {5}$} min). The resulting standard deviation (expectation value) of dose show average global ##IMG## [http://ej.iop.org/images/0031-9155/62/14/5790/pmbaa6ec5ieqn002.gif] {$\gamma_{{3}\% / {3}~{\rm mm}}$} pass rates between 94.2% and 99.9% (98.4% and 100.0%). All investigated importance sampling strategies provided less accuracy at higher run-times considering only a single fraction. Considering fractionation, APM uncertainty propagation and treatment plan optimization was proven to be possible at constant time complexity, while run-times of sampling-based computations are linear in the number of fractions. Using sum sampling within APM, uncertainty propagation can only be accelerated at the cost of reduced accuracy in variance calculations. For probabilistic plan optimization, we were able to approximate the necessary pre-computations within seconds, yielding treatment plans of similar quality as gained from exact uncertainty propagation. APM is suited to enhance the trade-off between speed and accuracy in uncertainty propagation and probabilistic treatment plan optimization, especially in the context of fractionation. This brings fully-fledged APM computations within reach of clinical application.

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link (url) [BibTex]

link (url) [BibTex]


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Analytical probabilistic modeling of RBE-weighted dose for ion therapy

Wieser, H., Hennig, P., Wahl, N., Bangert, M.

Physics in Medicine and Biology (PMB), 62(23):8959-8982, 2017 (article)

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link (url) [BibTex]

link (url) [BibTex]


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Corrosion-protected hybrid nanoparticles

Jeong, H., Alarcón-Correa, M., Mark, A. G., Son, K., Lee, T., Fischer, P.

{Advanced Science}, 4(12), Wiley-VCH, Weinheim, 2017 (article)

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DOI [BibTex]

DOI [BibTex]


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Investigation of the Dzyaloshinskii-Moriya interaction and room temperature skyrmions in W/CoFeB/MgO thin films and microwires

Jaiswal, S., Litzius, K., Lemesh, I., Büttner, F., Finizio, S., Raabe, J., Weigand, M., Lee, K., Langer, J., Ocker, B., Jakob, G., Beach, G. S. D., Kläui, M.

{Applied Physics Letters}, 111(2), American Institute of Physics, Melville, NY, 2017 (article)

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DOI [BibTex]

DOI [BibTex]


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Ultrafast demagnetization after femtosecond laser pulses: Transfer of angular momentum from the electronic system to magnetoelastic spin-phonon modes

Fähnle, M., Tsatsoulis, T., Illg, C., Haag, M., Müller, B. Y., Zhang, L.

{Journal of Superconductivity and Novel Magnetism}, 30(5):1381-1387, Springer Science + Business Media B.V., New York, 2017 (article)

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DOI [BibTex]

DOI [BibTex]


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Magnetic behavior of single chain magnets in metal organic frameworks CPO-27-Co

Son, K., Goering, E., Hirscher, M., Oh, H.

{Journal of Nanoscience and Nanotechnology}, 17(10):7541-7546, American Scientific Publishers, Stevenson Ranch, Calif., 2017 (article)

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DOI [BibTex]

DOI [BibTex]


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Switching by domain-wall automotion in asymmetric ferromagnetic rings

Mawass, M., Richter, K., Bisig, A., Reeve, R. M., Krüger, B., Weigand, M., Stoll, H., Krone, A., Kronast, F., Schütz, G., Kläui, M.

{Physical Review Applied}, 7(4), American Physical Society, College Park, Md. [u.a.], 2017 (article)

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DOI [BibTex]

DOI [BibTex]


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A neutral atom moving in an external magnetic field does not feel a Lorentz force

Fähnle, M.

{American Journal of Modern Physics}, 6(6):153-155, Science Publishing Group, New York, NY, 2017 (article)

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DOI [BibTex]

DOI [BibTex]


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Temperature-dependent first-order reversal curve measurements on unusually hard magnetic low-temperature phase of MnBi

Muralidhar, S., Gräfe, J., Chen, Y., Etter, M., Gregori, G., Ener, S., Sawatzki, S., Hono, K., Gutfleisch, O., Kronmüller, H., Schütz, G., Goering, E. J.

{Physical Review B}, 95(2), American Physical Society, Woodbury, NY, 2017 (article)

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DOI Project Page [BibTex]

DOI Project Page [BibTex]


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Smooth and rapid microwave synthesis of MIL-53(Fe) including superparamagnetic \textlessgamma\textgreater-Fe2O3 nanoparticles

Wengert, S., Albrecht, J., Ruoß, S., Stahl, C., Schütz, G., Schäfer, R.

{Journal of Magnetism and Magnetic Materials}, 444, pages: 168-172, NH, Elsevier, Amsterdam, 2017 (article)

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DOI [BibTex]

DOI [BibTex]


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Characterization and differentiation of rock varnish types from different environments by microanalytical techniques

Macholdt, D. S., Jochum, K. P., Pöhlker, C., Arangio, A., Förster, J., Stoll, B., Weis, U., Weber, B., Müller, M., Kappl, M., Shiraiwa, M., Kilcoyne, A. L. D., Weigand, M., Scholz, D., Haug, G. H., Al-Amri, A., Andreae, M. O.

{Chemical Geology}, 459, pages: 91-118, Elsevier, Amsterdam, 2017 (article)

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DOI [BibTex]

DOI [BibTex]


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Skyrmion Hall effect revealed by direct time-resolved X-ray microscopy

Litzius, K., Lemesh, I., Krüger, B., Bassirian, P., Caretta, L., Richter, K., Büttner, F., Sato, K., Tretiakov, O. A., Förster, J., Reeve, R. M., Weigand, M., Bykova, I., Stoll, H., Schütz, G., Beach, G. S. D., Kläui, M.

{Nature Physics}, 13(2):170-175, Nature Pub. Group, London, 2017 (article)

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DOI [BibTex]

DOI [BibTex]


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Comment on magnonic black holes

Fähnle, M., Schütz, G.

{Journal of Magnetism and Magnetic Materials}, 444, pages: 146-146, NH, Elsevier, Amsterdam, 2017 (article)

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DOI [BibTex]

DOI [BibTex]


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Cr-Substitution in Ba2In2O5 \mbox⋅ (H2O)x (x \textequals 0.16, 0.74)

Yoon, S., Son, K., Hagemann, H., Widenmeyer, M., Weidenkaff, A.

{Solid State Sciences}, 73, pages: 1-6, Elsevier Masson SAS, Paris, 2017 (article)

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DOI [BibTex]

DOI [BibTex]


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Comment on half-integer quantum numbers for the total angular momentum of photons in light beams with finite lateral extensions

Fähnle, M.

{American Journal of Modern Physics}, 6(5):88-90, Science Publishing Group, New York, NY, 2017 (article)

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DOI [BibTex]

DOI [BibTex]


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Advanced magneto-optical Kerr effect measurements of superconductors at low temperatures

Stahl, C., Gräfe, J., Ruoß, S., Zahn, P., Bayer, J., Simmendinger, J., Schütz, G., Albrecht, J.

{AIP Advances}, 7(10), 2017 (article)

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DOI [BibTex]

DOI [BibTex]


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Unifying ultrafast demagnetization and intrinsic Gilbert damping in Co/Ni bilayers with electronic relaxation near the Fermi surface

Zhang, W., He, W., Zhang, X.-Q., Cheng, Z.-H., Teng, J., Fähnle, M.

{Physical Review B}, 96(22), American Physical Society, Woodbury, NY, 2017 (article)

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DOI [BibTex]

DOI [BibTex]


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Influence of the skin barrier on the penetration of topically-applied dexamethasone probed by soft X-ray spectromicroscopy

Yamamoto, K., Klossek, A., Flesch, R., Rancan, F., Weigand, M., Bykova, I., Bechtel, M., Ahlberg, S., Vogt, A., Blume-Peytavi, U., Schrade, P., Bachmann, S., Hedtrich, S., Schäfer-Korting, M., Rühl, E.

{European Journal of Pharmaceutics and Biopharmaceutics}, 118, pages: 30-37, Elsevier, Amsterdam, 2017 (article)

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DOI [BibTex]

DOI [BibTex]


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Capture of heavy hydrogen isotopes in a metal-organic framework with active Cu(I) sites

Weinrauch, I., Savchenko, I., Denysenko, D., Souliou, S. M., Kim, H., Le Tacon, M., Daemen, L. L., Cheng, Y., Mavrandonakis, A., Ramirez-Cuesta, A. J., Volkmer, D., Schütz, G., Hirscher, M., Heine, T.

{Nature Communications}, 8, Nature Publishing Group, London, 2017 (article)

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DOI [BibTex]

DOI [BibTex]


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Multiscale simulations of topological transformations in magnetic-skyrmion spin structures

De Lucia, A., Litzius, K., Krüger, B., Tretiakov, O. A., Kläui, M.

{Physical Review B}, 96(2), American Physical Society, Woodbury, NY, 2017 (article)

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DOI [BibTex]

DOI [BibTex]


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Unexpectedly marginal effect of electronic correlations on ultrafast demagnetization after femtosecond laser-pulse excitation

Weng, W., Huang, Haonan, Briones Paz, J. Z., Teeny, N., Müller, B. Y., Haag, M., Kuhn, T., Fähnle, M.

{Physical Review B}, 95(22), American Physical Society, Woodbury, NY, 2017 (article)

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DOI [BibTex]

DOI [BibTex]


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Black manganese-rich crusts on a Gothic cathedral

Macholdt, D. S., Herrmann, S., Jochum, K. P., Kilcoyne, A. L. D., Laubscher, T., Pfisterer, H. K., Pöhlker, C., Schwager, B., Weber, B., Weigand, M., Domke, K. F., Andreae, M. O.

{Atmospheric Environment}, 171, pages: 205-220, Elsevier, Amsterdam [u.a.], 2017 (article)

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DOI [BibTex]

DOI [BibTex]

2015


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Probabilistic Interpretation of Linear Solvers

Hennig, P.

SIAM Journal on Optimization, 25(1):234-260, 2015 (article)

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Web PDF link (url) DOI [BibTex]

2015


Web PDF link (url) DOI [BibTex]


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Isosteric heat of hydrogen adsorption on MOFs: comparison between adsorption calorimetry, sorption isosteric metod, and analytical models

Kloutse, A. F., Zacharia, R., Cossement, D., Chahine, R., Balderas-Xicohténcatl, R., Oh, H., Streppel, B., Schlichtenmayer, M., Hirscher, M.

{Applied Physics A}, 121(4):1417-1424, Springer-Verlag Heidelberg, Heidelberg, 2015 (article)

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DOI [BibTex]

DOI [BibTex]


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Probabilistic numerics and uncertainty in computations

Hennig, P., Osborne, M. A., Girolami, M.

Proceedings of the Royal Society of London A: Mathematical, Physical and Engineering Sciences, 471(2179), 2015 (article)

Abstract
We deliver a call to arms for probabilistic numerical methods: algorithms for numerical tasks, including linear algebra, integration, optimization and solving differential equations, that return uncertainties in their calculations. Such uncertainties, arising from the loss of precision induced by numerical calculation with limited time or hardware, are important for much contemporary science and industry. Within applications such as climate science and astrophysics, the need to make decisions on the basis of computations with large and complex data have led to a renewed focus on the management of numerical uncertainty. We describe how several seminal classic numerical methods can be interpreted naturally as probabilistic inference. We then show that the probabilistic view suggests new algorithms that can flexibly be adapted to suit application specifics, while delivering improved empirical performance. We provide concrete illustrations of the benefits of probabilistic numeric algorithms on real scientific problems from astrometry and astronomical imaging, while highlighting open problems with these new algorithms. Finally, we describe how probabilistic numerical methods provide a coherent framework for identifying the uncertainty in calculations performed with a combination of numerical algorithms (e.g. both numerical optimizers and differential equation solvers), potentially allowing the diagnosis (and control) of error sources in computations.

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PDF DOI [BibTex]

PDF DOI [BibTex]


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Time-resolved imaging of pulse-induced magnetization reversal with a microwave assist field

Rao, S., Rhensius, J., Bisig, A., Mawass, M.-A., Weigand, M., Kläui, M., Bhatia, C. S., Yang, H.

{Scientific Reports}, 5, Nature Publishing Group, London, UK, 2015 (article)

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DOI [BibTex]

DOI [BibTex]


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XMCD studies of thin Co films on BaTiO3

Welke, M., Gräfe, J., Govind, R. K., Babu, V. H., Trautmann, M., Schindler, K., Denecke, R.

{Journal of Physics: Condensed Matter}, 27(32), IOP Publishing, Bristol, UK, 2015 (article)

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DOI [BibTex]

DOI [BibTex]


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Low temperature X-ray imaging of magnetic flux patterns in high temperature superconductors

Stahl, C., Ruoß, S., Weigand, M., Bechtel, M., Schütz, G., Albrecht, J.

{Journal of Applied Physics}, 117(17), AIP Publishing, New York, NY, 2015 (article)

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DOI [BibTex]

DOI [BibTex]


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Formation of a quasi-solid structure by intercalated noble gas atoms in pores of CuI-MFU-4l metal-organic framework

Magdysyuk, O. V., Denysenko, D., Weinrauch, I., Volkmer, D., Hirscher, M., Dinnebier, R. E.

{Chemical Communications}, 51(4):714-717, Royal Society of Chemistry, Cambridge, UK, 2015 (article)

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DOI [BibTex]

DOI [BibTex]


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Burst-mode manipulation of magnonic vortex crystals

Hänze, M., Adolff, C. F., Weigand, M., Meier, G.

{Physical Review B}, 91(10), American Physical Society, Woodbury, NY, 2015 (article)

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DOI [BibTex]

DOI [BibTex]


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Fabrication and X-ray testing of true kinoform lenses with high efficiencies

Keskinbora, K., Sanli, U., Grévent, C., Schütz, G.

{Proceedings of SPIE}, 9592, SPIE, Bellingham, Washington, 2015 (article)

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DOI [BibTex]

DOI [BibTex]


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Focused ion beam micromachining enables novel optics for X-ray microscopy

Keskinbora, K., Sanli, U., Grévent, C., Hirscher, M., Schütz, G.

{Microscopy and Microanalysis}, 21(Suppl 3):1983-1984, Springer-Verlag New York, New York, NY, 2015 (article)

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DOI [BibTex]

DOI [BibTex]


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Selectable nanopattern arrays for nanolithographic imprint and etch-mask applications

Jeong, H., Mark, A. G., Lee, T., Son, K., Chen, W., Alarcón-Correa, M., Kim, I., Schütz, G., Fischer, P.

{Advanced Science}, 2(2), Wiley-VCH, Weinheim, 2015 (article)

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DOI [BibTex]

DOI [BibTex]


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Grain boundaries as a source of ferromagnetism and increased solubility of Ni in nanograined ZnO

Straumal, B. B., Mazilkin, A. A., Protasova, S. G., Stakhanova, S. V., Straumal, P. B., Bulatov, M. F., Schütz, G., Tietze, T., Goering, E., Baretzky, B.

{Reviews on Advanced Materials Science}, 41, pages: 61-71, 2015 (article)

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[BibTex]

[BibTex]


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Gyrational modes of benzenelike magnetic vortex molecules

Adolff, C. F., Hänze, M., Pues, M., Weigand, M., Meier, G.

{Physical Review B}, 92(2), American Physical Society, Woodbury, NY, 2015 (article)

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DOI [BibTex]

DOI [BibTex]


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"Job-Sharing" storage of hydrogen in Ru/Li2O nanocomposites

Fu, L., Tang, K., Oh, H., Kandavel, M., Bräuniger, T., Vinod Chandran, C., Menzel, A., Hirscher, M., Samuelis, D., Maier, J.

{Nano Letters}, 15(6):4170-4175, American Chemical Society, Washington, DC, 2015 (article)

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DOI [BibTex]

DOI [BibTex]


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Overview of the multilayer-Fresnel zone plate and the kinoform lens development at MPI for Intelligent Systems

Sanli, U., Keskinbora, K., Grévent, C., Schütz, G.

{Proceedings of SPIE}, 9510, SPIE, Bellingham, Washington, 2015 (article)

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DOI [BibTex]


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Transition matrix elements for electron-phonon scattering: Phenomenological theory and ab initio electron theory

Illg, C., Haag, M., Müller, B. Y., Czycholl, G., Fähnle, M.

{Physical Review B}, 92(19), American Physical Society, Woodbury, NY, 2015 (article)

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DOI [BibTex]

DOI [BibTex]


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Phase evolution in single-crystalline LiFePO4 followed by in situ scanning X-ray microscopy of a micrometre-sized battery

Ohmer, N., Fenk, B., Samuelis, D., Chen, C., Maier, J., Weigand, M., Goering, E., Schütz, G.

{Nature Communications}, 6, Nature Publishing Group, London, 2015 (article)

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DOI [BibTex]

DOI [BibTex]