Chemical Physics at the Middle Scales of Soft Matter II
FOCUS · S17 · ID: 1068006
Presentations
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Sparse, active learning of stochastic differential equations from data
ORAL · Invited
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Presenters
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Benedikt Sabass
Princeton University
Authors
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Benedikt Sabass
Princeton University
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Effects of many-body dispersion interactions on phase transitions of coarse-grained polymers
ORAL
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Presenters
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Benedikt Ames
University of Luxembourg
Authors
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Benedikt Ames
University of Luxembourg
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Mario Galante
University of Luxembourg
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Matteo Gori
University of Luxembourg Limpertsberg
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Alexandre Tkatchenko
University of Luxembourg, University of Luxembourg Limpertsberg
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Machine learning enhanced computational reverse-engineering analysis for scattering experiments (CREASE) of soft materials to establish structure-property relationships
ORAL
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Publication: C. M. Heil, A. Patil, A. Dhinojwala, A. Jayaraman, Computational Reverse-Engineering Analysis for Scattering Experiments (CREASE) with Machine Learning Enhancement to Determine Structure of Nanoparticle Mixtures and Solutions, ACS Central Science, 2022, 8, 7, 996–1007<br>A. Patil#, C. M. Heil#, B. Vanthournout, S. Singla, Z. Hu, J. Ilavsky, N. C. Gianneschi, M. D. Shawkey, S. K. Sinha, A. Jayaraman,* and Ali Dhinojwala,* Modeling structural colors from disordered one-component supraballs using combined experimental and simulation techniques, ACS Materials Letters, 2022, 4, 9, 1848–1854<br>* corresponding author, # equal contributions
Presenters
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Arthi Jayaraman
University of Delaware
Authors
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Arthi Jayaraman
University of Delaware
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Christian M Heil
University of Delaware
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Stefan-Maxwell diffusivities in concentrated multi-species transport, and the Onsager's regression hypothesis.
ORAL
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Presenters
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Maxim Zyskin
University of Oxford
Authors
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Maxim Zyskin
University of Oxford
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Charles W Monroe
University of Oxford
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Collective Dynamics of Glass-Forming Liquids in Two and Three Dimensions
ORAL
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Presenters
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Michael S Jacobs
Oak Ridge National Laboratory
Authors
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Yangyang Wang
Oak Ridge National Laboratory, Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, TN 37831
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Michael S Jacobs
Oak Ridge National Laboratory
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Zhiqiang Shen
Oak Ridge National Laboratory
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Jan-Michael Carrillo
Oak Ridge National Laboratory, Oak Ridge National Laboratory (ORNL), Oak Ridge National Lab
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Bobby G Sumpter
Oak Ridge National Laboratory, Oak Ridge National Lab, Oak Ridge National Laboratory (ORNL), Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, TN 37831
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Stability Study on Anion exchanged Donor-Acceptor based co-polymers
ORAL
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Publication: Planned paper: Stability Study on Anion exchanged Donor-Acceptor based co-polymers
Presenters
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Meghna Jha
University of California Davis
Authors
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Meghna Jha
University of California Davis
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Bottom-up coarse-graining scheme for the preservation of relevant slow degrees of freedom in soft materials.
ORAL
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Publication: Slicing and Dicing: How to coarse-grain a molecule without cutting your finger. (submitted to ACS Central Science)
Presenters
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David G Rosenberger
Freie University Berlin
Authors
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David G Rosenberger
Freie University Berlin
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Frank Noe
Freie Univ Berlin
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Cecilia Clementi
Freie Universität Berlin
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Andreas Bittracher
Freie Universität Berlin
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Clark Templeton
Freie Universität Berlin
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Wangfei Yang
Rice University
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Feliks Nüske
Max Planck Institute for Dynamics of Complex Technical Systems
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Harnessing GPU-Enhanced Simulations for Efficient DFTB Metadynamics of Biochemical Systems
ORAL
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Publication: Harnessing GPU-Enhanced Simulations for Efficient DFTB Metadynamics of Biochemical Systems (preprint).
Presenters
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Anshuman Kumar
University of California Riverside, University of California, Riverside
Authors
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Anshuman Kumar
University of California Riverside, University of California, Riverside
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Pablo Arantes
University of California, Riverside
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Aakash Saha
University of California, Riverside
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Giulia Palermo
University of California, Riverside
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Bryan M Wong
University of California, Riverside
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Protein and Coupled Solvent Dynamics of Oligomeric and Fibrillar α-Synulein
ORAL
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Publication: 1. Lashuel et al., Nat. Rev. Neurosci. 2013, 14, 38.<br>2. Nforneh and Warncke, J. Phys. Chem. B, 2019, 123, 5395.<br>3. Ionescu et al., J. Chem. Phys., 2021, 154, 175101.<br>4. Li et al., Meth. Enzymol., 2022, 666, 25.<br>5. Li et al., Phys. Chem. Chem. Phys., 2022, 24, 23919.
Presenters
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Katie Whitcomb
Emory University
Authors
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Katie Whitcomb
Emory University
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Kurt Warncke
Emory University
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Methodological advances in training bottom-up neural network coarse-grained force-fields
ORAL
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Presenters
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Aleksander Durumeric
Free University of Berlin
Authors
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Aleksander Durumeric
Free University of Berlin
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Frank Noe
Freie Univ Berlin
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Andreas Kraemer
Free University Berlin
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Cecilia Clementi
Freie Universität Berlin
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Construction of phase diagram for binary polymer blend with unsupervised machine learning
ORAL
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Presenters
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Inhyuk Jang
University of Wisconsin-Madison
Authors
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Inhyuk Jang
University of Wisconsin-Madison
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Arun Yethiraj
University of Wisconsin - Madison
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Efficient Sampling of Equilibrium Distributions with Scalable Autoregressive Flow Models
ORAL
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Presenters
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Sherry Li
Stanford University
Authors
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Sherry Li
Stanford University
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Grant M Rotskoff
Stanford Univ
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Neural-Network Pauli Repulsion Potentials for Density-Functional Tight Binding for Large Molecular Systems
ORAL
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Presenters
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Leonardo Medrano Sandonas
University of Luxembourg
Authors
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Leonardo Medrano Sandonas
University of Luxembourg
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Mirela Puleva
University of Luxembourg Limpertsberg
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Martin Stoehr
University of Luxembourg Limpertsberg, Stanford University
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Alexandre Tkatchenko
University of Luxembourg, University of Luxembourg Limpertsberg
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