DY 36: Condensed-matter simulations augmented by advanced statistical methodologies (joint session DY/CPP)
Wednesday, April 3, 2019, 15:00–18:45, H20
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15:00 |
DY 36.1 |
Invited Talk:
Quantum Machine Learning — •Anatole von Lilienfeld
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15:30 |
DY 36.2 |
Quantum Monte Carlo method for Vibrational Frequencies — •Yu Yang Liu and Gareth Conduit
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15:45 |
DY 36.3 |
Localized Basis Functions for Variationally Enhanced Sampling — •Benjamin Pampel, Kurt Kremer, and Omar Valsson
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16:00 |
DY 36.4 |
Representing molecules and materials for accurate interpolation of quantum-mechanical calculations — •Marcel Langer, Alex Goessmann, and Matthias Rupp
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16:15 |
DY 36.5 |
Machine Learning of Free Energies — •Clemens Rauer and Tristan Bereau
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16:30 |
DY 36.6 |
Deep Learning for Multiscale Simulations of Soft Matter Systems — •Marc Stieffenhofer, Tristan Bereau, and Michael Wand
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16:45 |
DY 36.7 |
Unsupervised machine learning of chemical compound space for hierarchical screening and coarse-graining applications — •Kiran Kanekal, Kurt Kremer, and Tristan Bereau
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17:00 |
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15 min. break
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17:15 |
DY 36.8 |
Understanding three-body contributions to coarse-grained force fields — •Christoph Scherer, Rene Scheid, Tristan Bereau, and Denis Andrienko
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17:30 |
DY 36.9 |
Reweighting Dynamics of Nonequilibrium Steady States — •Marius Bause, Timon Wittenstein, Kurt Kremer, and Tristan Bereau
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17:45 |
DY 36.10 |
Free Energy Landscape of Phase Transitions Investigated by Enhanced Sampling over Degenerate Collective Variables — •Bin Song, Kurt Kremer, and Omar Valsson
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18:00 |
DY 36.11 |
Efficient Equilibration of Hard Particles with Collective Moves – A Comparison of Computational Methods — •Marco Klement and Michael Engel
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18:15 |
DY 36.12 |
The temperature dependence of the mechanical unfolding of a supramolecular complex studied by molecular simulations — Takashi Kato, Ken Schäfer, Stefan Jaschonek, and •Gregor Diezemann
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18:30 |
DY 36.13 |
The contribution has been withdrawn.
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