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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

Monday, March 12, 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	Invited Talk: Stochastic numerical algorithms: from molecular dynamics to big data analytics — •Benedict Leimkuhler
	15:30	SYMS 1.2	Invited Talk: A Generally-Applicable Machine-Learning Scheme for Materials and Molecules — •Michele Ceriotti
	16:00	SYMS 1.3	Invited Talk: 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	Invited Talk: Liquid State Theory Meets Deep Learning and Molecular Informatics — •Alpha Lee
	17:15	SYMS 1.5	Invited Talk: Computational high-throuhgput screening of drug-membrane thermodynamics — •Tristan Bereau