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
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
* corresponding author, # equal contributionsPresenters
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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.
2. Nforneh and Warncke, J. Phys. Chem. B, 2019, 123, 5395.
3. Ionescu et al., J. Chem. Phys., 2021, 154, 175101.
4. Li et al., Meth. Enzymol., 2022, 666, 25.
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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