Berlin 2018 – wissenschaftliches Programm

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SYMS: Symposium Data-driven Methods in Molecular Simulations of Soft-Matter Systems

SYMS 1: Data-driven Methods in Molecular Simulations of Soft-Matter Systems

Montag, 12. März 2018, 15:00–17:45, H 0105

Multiscale simulations offer an appealing framework to approach many soft-matter systems. Recently, the advancement of data-driven methods, pushed forward by the statistics and computer-science communities, has started making significant impact in various fields of condensed-matter physics, however mostly hard condensed matter. In contrast to hard matter, for soft matter intra- and intermolecular molecular entropy is as relevant as are interaction energies. This symposium will present and discuss early developments of data-driven methods applied to soft matter. It will provide a forum to help illustrate how these methods can help solve or ease problems in the field, e.g., force-field parametrization and adequate conformational sampling.

15:00 SYMS 1.1 Hauptvortrag: Stochastic numerical algorithms: from molecular dynamics to big data analytics — •Benedict Leimkuhler
15:30 SYMS 1.2 Hauptvortrag: A Generally-Applicable Machine-Learning Scheme for Materials and Molecules — •Michele Ceriotti
16:00 SYMS 1.3 Hauptvortrag: Girsanov reweighting for path ensembles and Markov state models — •Bettina G. Keller, Luca Donati, and Carsten Hartmann
  16:30 15 min. break
16:45 SYMS 1.4 Hauptvortrag: Liquid State Theory Meets Deep Learning and Molecular Informatics — •Alpha Lee
17:15 SYMS 1.5 Hauptvortrag: Computational high-throuhgput screening of drug-membrane thermodynamics — •Tristan Bereau
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DPG-Physik > DPG-Verhandlungen > 2018 > Berlin