15,160 research outputs found

    Sensitivity analysis for ReaxFF reparameterization using the Hilbert-Schmidt independence criterion

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    We apply a global sensitivity method, the Hilbert-Schmidt independence criterion (HSIC), to the reparameterization of a Zn/S/H ReaxFF force field to identify the most appropriate parameters for reparameterization. Parameter selection remains a challenge in this context as high dimensional optimizations are prone to overfitting and take a long time, but selecting too few parameters leads to poor quality force fields. We show that the HSIC correctly and quickly identifies the most sensitive parameters, and that optimizations done using a small number of sensitive parameters outperform those done using a higher dimensional reasonable-user parameter selection. Optimizations using only sensitive parameters: 1) converge faster, 2) have loss values comparable to those found with the naive selection, 3) have similar accuracy in validation tests, and 4) do not suffer from problems of overfitting. We demonstrate that an HSIC global sensitivity is a cheap optimization pre-processing step that has both qualitative and quantitative benefits which can substantially simplify and speedup ReaxFF reparameterizations.Comment: author accepted manuscrip

    Likelihood Asymptotics in Nonregular Settings: A Review with Emphasis on the Likelihood Ratio

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    This paper reviews the most common situations where one or more regularity conditions which underlie classical likelihood-based parametric inference fail. We identify three main classes of problems: boundary problems, indeterminate parameter problems -- which include non-identifiable parameters and singular information matrices -- and change-point problems. The review focuses on the large-sample properties of the likelihood ratio statistic. We emphasize analytical solutions and acknowledge software implementations where available. We furthermore give summary insight about the possible tools to derivate the key results. Other approaches to hypothesis testing and connections to estimation are listed in the annotated bibliography of the Supplementary Material

    Isotopic piecewise affine approximation of algebraic or C1C^1 varieties

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    We propose a novel sufficient condition establishing that a piecewise affine variety has the same topology as a variety of the sphere Sn\mathbb{S}^n defined by positively homogeneous C1C^1 functions. This covers the case of C1C^1 varieties in the projective space Pn\mathbb{P}^n. We prove that this condition is sufficient in the case of codimension one and arbitrary dimension. We describe an implementation working for homogeneous polynomials in arbitrary dimension and codimension and give experimental evidences that our condition might still be sufficient in codimension greater than one

    Stability of space-time isogeometric methods for wave propagation problems

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    This thesis aims at investigating the first steps toward an unconditionally stable space-time isogeometric method, based on splines of maximal regularity, for the linear acoustic wave equation. The unconditional stability of space-time discretizations for wave propagation problems is a topic of significant interest, by virtue of the advantages of space-time methods compared with more standard time-stepping techniques. In the case of continuous finite element methods, several stabilizations have been proposed. Inspired by one of these works, we address the stability issue by studying the isogeometric method for an ordinary differential equation closely related to the wave equation. As a result, we provide a stabilized isogeometric method whose effectiveness is supported by numerical tests. Motivated by these results, we conclude by suggesting an extension of this stabilization tool to the space-time isogeometric formulation of the acoustic wave equation.Comment: Masters thesi

    Computational approach to the Schottky problem

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    We present a computational approach to the classical Schottky problem based on Fay's trisecant identity for genus g4g\geq 4. For a given Riemann matrix BHg\mathbb{B}\in\mathbb{H}^{g}, the Fay identity establishes linear dependence of secants in the Kummer variety if and only if the Riemann matrix corresponds to a Jacobian variety as shown by Krichever. The theta functions in terms of which these secants are expressed depend on the Abel maps of four arbitrary points on a Riemann surface. However, there is no concept of an Abel map for general BHg\mathbb{B} \in \mathbb{H}^{g}. To establish linear dependence of the secants, four components of the vectors entering the theta functions can be chosen freely. The remaining components are determined by a Newton iteration to minimize the residual of the Fay identity. Krichever's theorem assures that if this residual vanishes within the finite numerical precision for a generic choice of input data, then the Riemann matrix is with this numerical precision the period matrix of a Riemann surface. The algorithm is compared in genus 4 for some examples to the Schottky-Igusa modular form, known to give the Jacobi locus in this case. It is shown that the same residuals are achieved by the Schottky-Igusa form and the approach based on the Fay identity in this case. In genera 5, 6 and 7, we discuss known examples of Riemann matrices and perturbations thereof for which the Fay identity is not satisfied

    Computertomographie-basierte Bestimmung von Aortenklappenkalk und seine Assoziation mit Komplikationen nach interventioneller Aortenklappenimplantation (TAVI)

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    Background: Severe aortic valve calcification (AVC) has generally been recognized as a key factor in the occurrence of adverse events after transcatheter aortic valve implantation (TAVI). To date, however, a consensus on a standardized calcium detection threshold for aortic valve calcium quantification in contrast-enhanced computed tomography angiography (CTA) is still lacking. The present thesis aimed at comparing two different approaches for quantifying AVC in CTA scans based on their predictive power for adverse events and survival after a TAVI procedure.   Methods: The extensive dataset of this study included 198 characteristics for each of the 965 prospectively included patients who had undergone TAVI between November 2012 and December 2019 at the German Heart Center Berlin (DHZB). AVC quantification in CTA scans was performed at a fixed Hounsfield Unit (HU) threshold of 850 HU (HU 850 approach) and at a patient-specific threshold, where the HU threshold was set by multiplying the mean luminal attenuation of the ascending aorta by 2 (+100 % HUAorta approach). The primary endpoint of this study consisted of a combination of post-TAVI outcomes (paravalvular leak ≥ mild, implant-related conduction disturbances, 30-day mortality, post-procedural stroke, annulus rupture, and device migration). The Akaike information criterion was used to select variables for the multivariable regression model. Multivariable analysis was carried out to determine the predictive power of the investigated approaches.   Results: Multivariable analyses showed that a fixed threshold of 850 HU (calcium volume cut-off 146 mm3) was unable to predict the composite clinical endpoint post-TAVI (OR=1.13, 95 % CI 0.87 to 1.48, p=0.35). In contrast, the +100 % HUAorta approach (calcium volume cut-off 1421 mm3) enabled independent prediction of the composite clinical endpoint post-TAVI (OR=2, 95 % CI 1.52 to 2.64, p=9.2x10-7). No significant difference in the Kaplan-Meier survival analysis was observed for either of the approaches.   Conclusions: The patient-specific calcium detection threshold +100 % HUAorta is more predictive of post-TAVI adverse events included in the combined clinical endpoint than the fixed HU 850 approach. For the +100 % HUAorta approach, a calcium volume cut-off of 1421 mm3 of the aortic valve had the highest predictive value.Hintergrund: Ein wichtiger Auslöser von Komplikationen nach einer Transkatheter-Aortenklappen-Implantation (TAVI) sind ausgeprägte Kalkablagerung an der Aortenklappe. Dennoch erfolgte bisher keine Einigung auf ein standardisiertes Messverfahren zur Quantifizierung der Kalklast der Aortenklappe in einer kontrastverstärkten dynamischen computertomographischen Angiographie (CTA). Die vorliegende Dissertation untersucht, inwieweit die Wahl des Analyseverfahrens zur Quantifizierung von Kalkablagerungen in der Aortenklappe die Prognose von Komplikationen und der Überlebensdauer nach einer TAVI beeinflusst.   Methodik: Der Untersuchung liegt ein umfangreicher Datensatz von 965 Patienten mit 198 Merkmalen pro Patienten zugrunde, welche sich zwischen 2012 und 2019 am Deutschen Herzzentrum Berlin einer TAVI unterzogen haben. Die Quantifizierung der Kalkablagerung an der Aortenklappe mittels CTA wurde einerseits mit einem starren Grenzwert von 850 Hounsfield Einheiten (HU) (HU 850 Verfahren) und andererseits anhand eines individuellen Grenzwertes bemessen. Letzterer ergibt sich aus der HU-Dämpfung in dem Lumen der Aorta ascendens multipliziert mit 2 (+100 % HUAorta Verfahren). Der primäre klinische Endpunkt dieser Dissertation besteht aus einem aus sechs Variablen zusammengesetzten klinischen Endpunkt, welcher ungewünschte Ereignisse nach einer TAVI abbildet (paravalvuläre Leckage ≥mild, Herzrhythmusstörungen nach einer TAVI, Tod innerhalb von 30 Tagen, post-TAVI Schlaganfall, Ruptur des Annulus und Prothesendislokation). Mögliche Störfaktoren, die auf das Eintreten der Komplikationen nach TAVI Einfluss haben, wurden durch den Einsatz des Akaike Informationskriterium ermittelt. Um die Vorhersagekraft von Komplikationen nach einer TAVI durch beide Verfahren zu ermitteln, wurde eine multivariate Regressionsanalyse durchgeführt.   Ergebnisse: Die multivariaten logistischen Regressionen zeigen, dass die Messung der Kalkablagerungen anhand der HU 850 Messung (Kalklast Grenzwert von 146 mm3) die Komplikationen und die Überlebensdauer nicht vorhersagen konnten (OR=1.13, 95 % CI 0.87 bis 1.48, p=0.35). Die nach dem +100 % HUAorta Verfahren (Kalklast Grenzwert von 1421 mm3) individualisierte Kalkmessung erwies sich hingegen als sehr aussagekräftig, da hiermit Komplikationen nach einer TAVI signifikant vorhergesagt werden konnten (OR=2, 95 % CI 1.52 bis 2.64, p=9.2x10-7). In Hinblick auf die postoperative Kaplan-Meier Überlebenszeitanalyse kann auch mit dem +100 % HUAorta Verfahren keine Vorhersage getroffen werden.   Fazit: Aus der Dissertation ergibt sich die Empfehlung, die Messung von Kalkablagerungen nach dem +100 % HUAorta Verfahren vorzunehmen, da Komplikationen wesentlich besser und zuverlässiger als nach der gängigen HU 850 Messmethode vorhergesagt werden können. Für das +100 % HUAorta Verfahren lag der optimale Kalklast Grenzwert bei 1421 mm3

    Subclinical cardiac abnormalities in children with biliary atresia correlate with outcomes after liver transplantation

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    ObjectiveThere are subclinical cardiac abnormalities (SCA) in children with biliary atresia (BA). However, data on the consequences of these cardiac changes after liver transplantation (LT) remain controversial in the pediatric field. We aimed to determine the relationship between outcomes and the subclinical cardiac abnormalities in pediatric patients with BA based on two-dimensional echocardiography (2DE) parameters.MethodsA total of 205 children with BA were enrolled in this study. The relationship between 2DE parameters and outcomes, including death and serious adverse events (SAE) after LT, was analyzed by regression analysis. Using receiver operator characteristic (ROC) curves to determine the optimal cut-off values of 2DE parameters for outcomes. Differences in the AUCs were compared using DeLong's test. The Kaplan -Meier method with log-rank testing was used to evaluate survival outcomes between groups.ResultsLeft ventricular mass index (LVMI) and relative wall thickness (RWT) were found to be independently associated with SAE (OR: 1.112, 95% CI: 1.061 − 1.165, P < 0.001 and OR: 1.193, 95% CI: 1.078 − 1.320, P = 0.001, respectively). The cutoff value of LVMI for predicting the SAE was 68 g/m2.7 (AUC = 0.833, 95% CI 0.727-0.940, P < 0.001), and the cutoff value of RWT for predicting the SAE was 0.41 (AUC = 0.732, 95% CI 0.641-0.823, P < 0.001). The presence of subclinical cardiac abnormalities (LVMI > 68 g/m2.7, and/or RWT > 0.41) was associated with lower patient survival (1-year, 90.5% vs 100.0%; 3-year, 89.7% vs 100.0, log-rank P = 0.001). and higher incidence of SAE events.ConclusionsSubclinical cardiac abnormalities were correlated with post-LT mortality and morbidity in children with BA. LVMI can predict the occurrence of death and serious adverse events after liver transplantation

    The treatment effect of rivaroxaban on clot characteristics in patients who present acutely with first time deep vein thrombosis

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    BACKGROUND: The acute vascular disease deep vein thrombosis (DVT) requires oral anticoagulants to prevent progression. Monitoring therapeutic efficacy of direct oral anticoagulants (DOAC), including rivaroxaban, is problematic as no reliable test is available. Advances in rheometry have led to the development of a functional coagulation biomarker using Gel Point (GP) analysis which assesses clot structure formation. The biomarker measures incipient clot formation time (TGP) and quantifies fibrin clot structure in terms of fractal dimension (df).OBJECTIVE: This study aimed to investigate clot structure formation in first time DVT and the effect of rivaroxaban treatment.METHODS: This prospective observational cohort study measured the GP and standard laboratory markers at three sample points: pre-treatment and at 20 and 60 days following 15mg BD and 20mg OD rivaroxaban respectively. RESULTS: Forty DVT patients (mean age 64 years [SD±14.8]; 23 males, 17 female) were recruited. The results show that DVT vs non-DVT patients did not have a significantly different GP profile (df: 1.72±0.06 vs 1.70±0.06 and TGP: 267±68sec vs 262±73sec) with both within the defined healthy index. In addition, rivaroxaban therapy increased TGP to 392s (±135s) after 20 days, and subsequently increased to 395s (±194s) at 60 days but did not significantly increase df (from 1.69±0.05 to 1.71±0.06). CONCLUSIONS: The results indicate in this cohort of DVT patients there was no underlying hypercoagulable effect as determined by gel point analysis. Furthermore, the anticoagulant effect of rivaroxaban prolonged clotting, suggesting a protective effect against clot formation, without significantly reducing clot microstructural properties

    Baboon (papio urinus) group decision making at the urban edge

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    Social animals need to coordinate their group movements and make group decisions if they are to remain together. The development of urban landscapes has fragmented natural landscapes and resulted in increased human-wildlife interactions, affecting animals’ decision-making. Interactions between non-human primates and people are common; high-energy foods found in urban habitats provide rich foraging opportunities for primates, increasing their growth and reproduction, but also resulting in chronic conflict with people that reduces both primate’s and people’s wellbeing. Understanding the decision-making dynamics of urban foraging groups will therefore inform management strategies. Here, I use high-resolution 1Hz GPS data to track the decisions of n=13 adults in a group of chacma baboons (Papio ursinus) to move into urban spaces at the edge of the City of Cape Town, South Africa. Management teams contracted by the city aim to reduce negative baboon-human interactions by herding troops away from urban areas, by targeting males that tend to lead chacma baboon troop decision-making. I find the troop shows high fission-fusion dynamics when moving into urban space. The size and composition of groups entering the urban space varies, suggesting individuals are driven by self-interests. After entering urban space, lower-ranking females spent more time in the urban space than higher-ranking individuals. Dominance rank predicted baboon’s importance in the urban association network, and important individuals were more likely to lead larger group sizes into urban space. However, the alpha male was not as involved in urban association networks as predicted, with the beta ranked male being most central in the urban association network. I interpret these patterns as a consequence of baboon’s response to management interventions, which focus on the alpha and their affiliates when in the urban space. The high level of fission-fusion of the troop highlights behavioural flexibility of individuals and the group in response to urban spaces and management therein
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