@article{EshghiMachReichel2021, author = {Eshghi, Nasim and Mach, Thomas and Reichel, Lothar}, title = {New matrix function approximations and quadrature rules based on the Arnoldi process}, series = {Journal of computational and applied mathematics}, volume = {391}, journal = {Journal of computational and applied mathematics}, publisher = {Elsevier}, address = {Amsterdam}, issn = {0377-0427}, doi = {10.1016/j.cam.2021.113442}, pages = {12}, year = {2021}, abstract = {The Arnoldi process can be applied to inexpensively approximate matrix functions of the form f (A)v and matrix functionals of the form v*(f (A))*g(A)v, where A is a large square non-Hermitian matrix, v is a vector, and the superscript * denotes transposition and complex conjugation. Here f and g are analytic functions that are defined in suitable regions in the complex plane. This paper reviews available approximation methods and describes new ones that provide higher accuracy for essentially the same computational effort by exploiting available, but generally not used, moment information. Numerical experiments show that in some cases the modifications of the Arnoldi decompositions proposed can improve the accuracy of v*(f (A))*g(A)v about as much as performing an additional step of the Arnoldi process.}, language = {en} } @article{PohleAdamBeumer2022, author = {Pohle, Jennifer and Adam, Timo and Beumer, Larissa}, title = {Flexible estimation of the state dwell-time distribution in hidden semi-Markov models}, series = {Computational statistics \& data analysis}, volume = {172}, journal = {Computational statistics \& data analysis}, publisher = {Elsevier}, address = {Amsterdam}, issn = {0167-9473}, doi = {10.1016/j.csda.2022.107479}, pages = {15}, year = {2022}, abstract = {Hidden semi-Markov models generalise hidden Markov models by explicitly modelling the time spent in a given state, the so-called dwell time, using some distribution defined on the natural numbers. While the (shifted) Poisson and negative binomial distribution provide natural choices for such distributions, in practice, parametric distributions can lack the flexibility to adequately model the dwell times. To overcome this problem, a penalised maximum likelihood approach is proposed that allows for a flexible and data-driven estimation of the dwell-time distributions without the need to make any distributional assumption. This approach is suitable for direct modelling purposes or as an exploratory tool to investigate the latent state dynamics. The feasibility and potential of the suggested approach is illustrated in a simulation study and by modelling muskox movements in northeast Greenland using GPS tracking data. The proposed method is implemented in the R-package PHSMM which is available on CRAN.}, language = {en} } @article{PathirajaLeeuwen2022, author = {Pathiraja, Sahani Darschika and Leeuwen, Peter Jan van}, title = {Multiplicative Non-Gaussian model error estimation in data assimilation}, series = {Journal of advances in modeling earth systems : JAMES}, volume = {14}, journal = {Journal of advances in modeling earth systems : JAMES}, number = {4}, publisher = {American Geophysical Union}, address = {Washington}, issn = {1942-2466}, doi = {10.1029/2021MS002564}, pages = {23}, year = {2022}, abstract = {Model uncertainty quantification is an essential component of effective data assimilation. Model errors associated with sub-grid scale processes are often represented through stochastic parameterizations of the unresolved process. Many existing Stochastic Parameterization schemes are only applicable when knowledge of the true sub-grid scale process or full observations of the coarse scale process are available, which is typically not the case in real applications. We present a methodology for estimating the statistics of sub-grid scale processes for the more realistic case that only partial observations of the coarse scale process are available. Model error realizations are estimated over a training period by minimizing their conditional sum of squared deviations given some informative covariates (e.g., state of the system), constrained by available observations and assuming that the observation errors are smaller than the model errors. From these realizations a conditional probability distribution of additive model errors given these covariates is obtained, allowing for complex non-Gaussian error structures. Random draws from this density are then used in actual ensemble data assimilation experiments. We demonstrate the efficacy of the approach through numerical experiments with the multi-scale Lorenz 96 system using both small and large time scale separations between slow (coarse scale) and fast (fine scale) variables. The resulting error estimates and forecasts obtained with this new method are superior to those from two existing methods.}, language = {en} } @article{HetheyHartungWangorschetal.2021, author = {Hethey, Christoph Philipp and Hartung, Niklas and Wangorsch, Gaby and Weisser, Karin and Huisinga, Wilhelm}, title = {Physiology-based toxicokinetic modelling of aluminium in rat and man}, series = {Archives of toxicology : official journal of EUROTOX}, volume = {95}, journal = {Archives of toxicology : official journal of EUROTOX}, number = {9}, publisher = {Springer}, address = {Berlin ; Heidelberg}, issn = {0340-5761}, doi = {10.1007/s00204-021-03107-y}, pages = {2977 -- 3000}, year = {2021}, abstract = {A sufficient quantitative understanding of aluminium (Al) toxicokinetics (TK) in man is still lacking, although highly desirable for risk assessment of Al exposure. Baseline exposure and the risk of contamination severely limit the feasibility of TK studies administering the naturally occurring isotope Al-27, both in animals and man. These limitations are absent in studies with Al-26 as a tracer, but tissue data are limited to animal studies. A TK model capable of inter-species translation to make valid predictions of Al levels in humans-especially in toxicological relevant tissues like bone and brain-is urgently needed. Here, we present: (i) a curated dataset which comprises all eligible studies with single doses of Al-26 tracer administered as citrate or chloride salts orally and/or intravenously to rats and humans, including ultra-long-term kinetic profiles for plasma, blood, liver, spleen, muscle, bone, brain, kidney, and urine up to 150 weeks; and (ii) the development of a physiology-based (PB) model for Al TK after intravenous and oral administration of aqueous Al citrate and Al chloride solutions in rats and humans. Based on the comprehensive curated Al-26 dataset, we estimated substance-dependent parameters within a non-linear mixed-effect modelling context. The model fitted the heterogeneous Al-26 data very well and was successfully validated against datasets in rats and humans. The presented PBTK model for Al, based on the most extensive and diverse dataset of Al exposure to date, constitutes a major advancement in the field, thereby paving the way towards a more quantitative risk assessment in humans.}, language = {en} } @article{LilienkampvonSpechtWeatherilletal.2022, author = {Lilienkamp, Henning and von Specht, Sebastian and Weatherill, Graeme and Caire, Giuseppe and Cotton, Fabrice}, title = {Ground-Motion modeling as an image processing task}, series = {Bulletin of the Seismological Society of America}, volume = {112}, journal = {Bulletin of the Seismological Society of America}, number = {3}, publisher = {Seismological Society of America}, address = {Albany}, issn = {0037-1106}, doi = {10.1785/0120220008}, pages = {1565 -- 1582}, year = {2022}, abstract = {We construct and examine the prototype of a deep learning-based ground-motion model (GMM) that is both fully data driven and nonergodic. We formulate ground-motion modeling as an image processing task, in which a specific type of neural network, the U-Net, relates continuous, horizontal maps of earthquake predictive parameters to sparse observations of a ground-motion intensity measure (IM). The processing of map-shaped data allows the natural incorporation of absolute earthquake source and observation site coordinates, and is, therefore, well suited to include site-, source-, and path-specific amplification effects in a nonergodic GMM. Data-driven interpolation of the IM between observation points is an inherent feature of the U-Net and requires no a priori assumptions. We evaluate our model using both a synthetic dataset and a subset of observations from the KiK-net strong motion network in the Kanto basin in Japan. We find that the U-Net model is capable of learning the magnitude???distance scaling, as well as site-, source-, and path-specific amplification effects from a strong motion dataset. The interpolation scheme is evaluated using a fivefold cross validation and is found to provide on average unbiased predictions. The magnitude???distance scaling as well as the site amplification of response spectral acceleration at a period of 1 s obtained for the Kanto basin are comparable to previous regional studies.}, language = {en} } @article{CvetkovićConradLie2021, author = {Cvetković, Nada and Conrad, Tim and Lie, Han Cheng}, title = {A convergent discretization method for transition path theory for diffusion processes}, series = {Multiscale modeling \& simulation : a SIAM interdisciplinary journal}, volume = {19}, journal = {Multiscale modeling \& simulation : a SIAM interdisciplinary journal}, number = {1}, publisher = {Society for Industrial and Applied Mathematics}, address = {Philadelphia}, issn = {1540-3459}, doi = {10.1137/20M1329354}, pages = {242 -- 266}, year = {2021}, abstract = {Transition path theory (TPT) for diffusion processes is a framework for analyzing the transitions of multiscale ergodic diffusion processes between disjoint metastable subsets of state space. Most methods for applying TPT involve the construction of a Markov state model on a discretization of state space that approximates the underlying diffusion process. However, the assumption of Markovianity is difficult to verify in practice, and there are to date no known error bounds or convergence results for these methods. We propose a Monte Carlo method for approximating the forward committor, probability current, and streamlines from TPT for diffusion processes. Our method uses only sample trajectory data and partitions of state space based on Voronoi tessellations. It does not require the construction of a Markovian approximating process. We rigorously prove error bounds for the approximate TPT objects and use these bounds to show convergence to their exact counterparts in the limit of arbitrarily fine discretization. We illustrate some features of our method by application to a process that solves the Smoluchowski equation on a triple-well potential.}, language = {en} } @article{DubeBoeckmannRitter2022, author = {Dube, Jonas and B{\"o}ckmann, Christine and Ritter, Christoph}, title = {Lidar-Derived Aerosol Properties from Ny-{\AA}lesund, Svalbard during the MOSAiC Spring 2020}, series = {Remote sensing / Molecular Diversity Preservation International (MDPI)}, volume = {14}, journal = {Remote sensing / Molecular Diversity Preservation International (MDPI)}, number = {11}, publisher = {MDPI}, address = {Basel}, issn = {2072-4292}, doi = {10.3390/rs14112578}, pages = {17}, year = {2022}, abstract = {In this work, we present Raman lidar data (from a Nd:YAG operating at 355 nm, 532 nm and 1064 nm) from the international research village Ny-Alesund for the time period of January to April 2020 during the Arctic haze season of the MOSAiC winter. We present values of the aerosol backscatter, the lidar ratio and the backscatter Angstrom exponent, though the latter depends on wavelength. The aerosol polarization was generally below 2\%, indicating mostly spherical particles. We observed that events with high backscatter and high lidar ratio did not coincide. In fact, the highest lidar ratios (LR > 75 sr at 532 nm) were already found by January and may have been caused by hygroscopic growth, rather than by advection of more continental aerosol. Further, we performed an inversion of the lidar data to retrieve a refractive index and a size distribution of the aerosol. Our results suggest that in the free troposphere (above approximate to 2500 m) the aerosol size distribution is quite constant in time, with dominance of small particles with a modal radius well below 100 nm. On the contrary, below approximate to 2000 m in altitude, we frequently found gradients in aerosol backscatter and even size distribution, sometimes in accordance with gradients of wind speed, humidity or elevated temperature inversions, as if the aerosol was strongly modified by vertical displacement in what we call the "mechanical boundary layer". Finally, we present an indication that additional meteorological soundings during MOSAiC campaign did not necessarily improve the fidelity of air backtrajectories.}, language = {en} } @article{KemptonMuenchYau2021, author = {Kempton, Mark and M{\"u}nch, Florentin and Yau, Shing-Tung}, title = {A homology vanishing theorem for graphs with positive curvature}, series = {Communications in analysis and geometry}, volume = {29}, journal = {Communications in analysis and geometry}, number = {6}, publisher = {International Press of Boston}, address = {Somerville}, issn = {1019-8385}, doi = {10.4310/CAG.2021.v29.n6.a5}, pages = {1449 -- 1473}, year = {2021}, abstract = {We prove a homology vanishing theorem for graphs with positive Bakry-' Emery curvature, analogous to a classic result of Bochner on manifolds [3]. Specifically, we prove that if a graph has positive curvature at every vertex, then its first homology group is trivial, where the notion of homology that we use for graphs is the path homology developed by Grigor'yan, Lin, Muranov, and Yau [11]. We moreover prove that the fundamental group is finite for graphs with positive Bakry-' Emery curvature, analogous to a classic result of Myers on manifolds [22]. The proofs draw on several separate areas of graph theory, including graph coverings, gain graphs, and cycle spaces, in addition to the Bakry-Emery curvature, path homology, and graph homotopy. The main results follow as a consequence of several different relationships developed among these different areas. Specifically, we show that a graph with positive curvature cannot have a non-trivial infinite cover preserving 3-cycles and 4-cycles, and give a combinatorial interpretation of the first path homology in terms of the cycle space of a graph. Furthermore, we relate gain graphs to graph homotopy and the fundamental group developed by Grigor'yan, Lin, Muranov, and Yau [12], and obtain an alternative proof of their result that the abelianization of the fundamental group of a graph is isomorphic to the first path homology over the integers.}, language = {en} } @article{DimitrovaKoppitz2020, author = {Dimitrova, Ilinka and Koppitz, J{\"o}rg}, title = {On relative ranks of the semigroup of orientation-preserving transformations on infinite chains}, series = {Asian-European journal of mathematics}, volume = {14}, journal = {Asian-European journal of mathematics}, number = {08}, publisher = {World Scientific}, address = {Singapore}, issn = {1793-5571}, doi = {10.1142/S1793557121501461}, pages = {15}, year = {2020}, abstract = {In this paper, we determine the relative rank of the semigroup OP(X) of all orientation-preserving transformations on infinite chains modulo the semigroup O(X) of all order-preserving transformations.}, language = {en} } @article{MalemShinitskiOjedaOpper2022, author = {Malem-Shinitski, Noa and Ojeda, Cesar and Opper, Manfred}, title = {Variational bayesian inference for nonlinear hawkes process with gaussian process self-effects}, series = {Entropy}, volume = {24}, journal = {Entropy}, number = {3}, publisher = {MDPI}, address = {Basel}, issn = {1099-4300}, doi = {10.3390/e24030356}, pages = {22}, year = {2022}, abstract = {Traditionally, Hawkes processes are used to model time-continuous point processes with history dependence. Here, we propose an extended model where the self-effects are of both excitatory and inhibitory types and follow a Gaussian Process. Whereas previous work either relies on a less flexible parameterization of the model, or requires a large amount of data, our formulation allows for both a flexible model and learning when data are scarce. We continue the line of work of Bayesian inference for Hawkes processes, and derive an inference algorithm by performing inference on an aggregated sum of Gaussian Processes. Approximate Bayesian inference is achieved via data augmentation, and we describe a mean-field variational inference approach to learn the model parameters. To demonstrate the flexibility of the model we apply our methodology on data from different domains and compare it to previously reported results.}, language = {en} }