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EncoderMap III : a Dimensionality Reduction Package for Feature Exploration in Molecular Simulations
No full textEncoderMap is a dimensionality reduction method that is tailored for the analysis of molecular simulation data. It relies on a neural network autoencoder architecture augmented with an additional multidimensional scaling (MDS)-like loss term. Due to this additional cost function between the high-dimensional input and the latent space, EncoderMap emerges as a method that has advantages over other dimensionality reduction methods and straightforward autoencoders alike. In particular, the low-dimensional projections created by EncoderMap are guided by the MDS-like cost function adopted from the sketch-map algorithm, which produces projections with a better correlation between high- and low-dimensional similarities and dissimilarities. EncoderMap has been successfully applied to a wide range of molecular dynamics data. Here, we present a new version of the EncoderMap package. Porting EncoderMap to version 2 of the TensorFlow library not only ensures that it can be used on modern computers but most importantly allowed for the introduction of new features and a wide range of customization options (e.g., user-defined custom loss functions). We introduce new visualization capabilities and encoding/decoding features and make EncoderMap modular so that researchers can better understand the training process. Most of these additions can be used on general high-dimensional data, while some specifically aid in working with biomolecular simulation data. Furthermore, we added the possibility to provide sparse inputs to EncoderMap’s autoencoder, which can be used to train the same network on topologically different proteins. We demonstrate these new features with the help of three different molecular dynamics data sets in the context of the ubiquitin system.publishe
Einführung in das Handbuch Lehrerinnen- und Lehrerbildung
No full textMit dem Handbuch Lehrerinnen- und Lehrerbildung legen wir eine umfassende Darstellung forschungsbasierten Wissens zur Professionalisierung von Lehrerinnen und Lehrern, ihrer Geschichte und ihren herausfordernden Bedingungen, ihrer unter-schiedlichen Ansätze, Komponenten, Konzepte und Methoden sowie zu den an ihr beteiligten Akteurinnen und Akteuren in einer vollständig überarbeiteten und erweiterten zweiten Auflage vor Im Folgenden skizzieren wir zunächst die Historie und das Profil des Handbuches Im Anschluss stellen wir die Systematik und den Inhalt des Bandes vor Wir danken all jenen, die zur Entstehung dieser zweiten Auflage bei-getragen haben.publishe
Effekte von Explosivkrafttraining auf die Gehgeschwindigkeit bei Patient*innen nach Schlaganfall : ein systematischer Überblick
No full textDiese Bachelorarbeit untersucht, ob Explosivkrafttraining die Gehgeschwindigkeit von Patient*innen nach einem Schlaganfall verbessern kann. Auf Grundlage einer systematischen Literaturrecherche wurden acht Studien ausgewertet, die Schnellkraft-, plyometrisches oder ballistisches Training der unteren Extremitäten einsetzten. Die Ergebnisse zeigen, dass solche Trainingsformen häufig zu Verbesserungen der Gehgeschwindigkeit, Mobilität und neuromuskulären Leistungsfähigkeit führen. Aufgrund methodischer Einschränkungen der Studien ist die Evidenz jedoch begrenzt. Insgesamt deutet die aktuelle Literatur darauf hin, dass Explosivkrafttraining ein vielversprechender Ansatz zur Verbesserung der Gangfunktion nach Schlaganfall sein kann.publishe
A Bichromophoric Triazatruxene Tetrad as a Highly Tunable Multicolor Emitter and Its Application in OLEDs
No full textWe report on the new star‐shaped triazatruxene (TAT) tetrad 1 , where three peripheral TAT moieties connect to a central TAT through propargylic spacers. The insulating nature of the linkers results in separate, partially overlapping blue and yellow‐orange emissions from the peripheral and central TATs. This renders 1 a multicolor emitter, whose emission color can be tuned by the choice of the excitation wavelength and the solvent. In frozen solution, dual fluorescence emission from the two different types of TATs is complemented by dual phosphorescence with radiative lifetimes in the range of seconds. Organic light‐emitting devices (OLEDs) constructed with 1 as the emissive layer achieved a peak irradiance of 5.87 µW/nm/m2 at 580 nm at an operation voltage of 6.7 V. Remarkably, the emission color of the electroluminescence can be varied from yellow over different hues of orange to red or even to near infrared (NIR) emission, depending on the applied voltage. Tetrad 1 is also redox‐active, indicating that 1 may simultaneously serve as a hole conductor and emitter. Its oxidized forms are panchromatic absorbers from the near UV to the NIR due to intra‐ and inter‐TAT charge‐transfer (CT) absorptions.publishe
Some problems of causal inference in agent-based macroeconomics
No full textGuerini and Moneta (2017) have developed a sophisticated method of providing empirical evidence in support of the relations of causal dependence that macroeconomists engaging in agent-based modelling believe obtain in the target system of their models. The paper presents three problems that get in the way of successful applications of this method: problems that have to do with the potential chaos of the target system, the non-measurability of variables standing for individual or aggregate expectations, and the failure of macroeconomic aggregates to screen off individual expectations from the microeconomic quantities that constitute the aggregates. The paper also discusses the in-principle solvability of the three problems and uses a prominent agent-based model (the Keynes + Schumpeter model of the macroeconomy) as a running example.publishe
Replication-associated mechanisms contribute to an increased CpG > TpG mutation burden in mismatch repair-deficient cancers
No full textpublishe
Observation of the anomalous Nernst effect in altermagnetic candidate Mn<sub>5</sub>Si<sub>3</sub>
No full textThe anomalous Nernst effect generates a voltage transverse to an applied thermal gradient in some magnetically ordered systems. While the effect was considered excluded in compensated magnetic materials with collinear ordering, in the recently identified symmetry-class of altermagnets, the anomalous Nernst effect is possible despite the compensated collinear spin arrangement. In this work, we show that epitaxial Mn 5 Si 3 thin films grown on Si manifest an anomalous Nernst effect with a finite spontaneous signal at zero magnetic field despite the vanishing spontaneous magnetization. We attribute this to the previously theoretically predicted and experimentally corroborated altermagnetism of epitaxial Mn 5 Si 3 thin films grown on Si. The observed spontaneous anomalous Nernst coefficient reaches the value of 0.26 μV/K with the corresponding spontaneous Nernst conductivity of 0.22 A/(K ⋅ m). To complement our measurements, we perform density-functional theory calculations of the momentum-resolved anomalous Nernst conductivity, highlighting the contributions of altermagnetic pseudonodal surfaces and ladder transitions to the Berry curvature. Our results illustrate the value of unconventional d-wave wave altermagnets composed of abundant and non-toxic light elements for thermo-electrics and spin-caloritronics.publishe
