Zobrazeno 1 - 10
of 527
pro vyhledávání: '"Weber, Marcus"'
Markov processes serve as foundational models in many scientific disciplines, such as molecular dynamics, and their simulation forms a common basis for analysis. While simulations produce useful trajectories, obtaining macroscopic information directl
Externí odkaz:
http://arxiv.org/abs/2404.10523
Publikováno v:
International Congress on Mathematical Software (pp. 254-262). Cham: Springer Nature Switzerland (2024, July)
Modeling-Simulation-Optimization workflows play a fundamental role in applied mathematics. The Mathematical Research Data Initiative, MaRDI, responded to this by developing a FAIR and machine-interpretable template for a comprehensive documentation o
Externí odkaz:
http://arxiv.org/abs/2403.17778
We have investigated how Langevin dynamics is affected by the friction coefficient using the novel algorithm ISOKANN, which combines the transfer operator approach with modern machine learning techniques. ISOKANN describes the dynamics in terms of an
Externí odkaz:
http://arxiv.org/abs/2402.00211
Estimating the rate of rare conformational changes in molecular systems is one of the goals of Molecular Dynamics simulations. In the past decades, a lot of progress has been done in data-based approaches towards this problem. In contrast, model-base
Externí odkaz:
http://arxiv.org/abs/2311.09779
Autor:
Donati, Luca, Weber, Marcus
Extracting the kinetic properties of a system whose dynamics depend on the pH of the environment with which it exchanges energy and atoms requires sampling the Grand Canonical Ensemble. As an alternative, we present a novel strategy that requires sim
Externí odkaz:
http://arxiv.org/abs/2307.04439
For stochastic diffusion processes the dominant eigenfunctions of the corresponding Koopman operator contain important information about the slow-scale dynamics, that is, about the location and frequency of rare events. In this article, we reformulat
Externí odkaz:
http://arxiv.org/abs/2301.00065
Autor:
Boege, Tobias, Fritze, René, Görgen, Christiane, Hanselman, Jeroen, Iglezakis, Dorothea, Kastner, Lars, Koprucki, Thomas, Krause, Tabea, Lehrenfeld, Christoph, Polla, Silvia, Reidelbach, Marco, Riedel, Christian, Saak, Jens, Schembera, Björn, Tabelow, Karsten, Weber, Marcus
In this paper we discuss the notion of research data for the field of mathematics and report on the status quo of research-data management and planning. A number of decentralized approaches are presented and compared to needs and challenges faced in
Externí odkaz:
http://arxiv.org/abs/2211.12071
We consider two disjoint sets of points. If at least one of the sets can be embedded into an Euclidean space, then we provide sufficient conditions for the two sets to be jointly embedded in one Euclidean space. In this joint Euclidean embedding, the
Externí odkaz:
http://arxiv.org/abs/2212.00058