Chemical Physics at the Middle Scales of Soft Matter II

Presentations

• Sparse, active learning of stochastic differential equations from data

  ORAL · Invited

  March 9, 2023, 8:00 AM – March 9, 2023, 8:36 AM

  Presenters

  • Benedikt Sabass

    • Princeton University

  Authors

  • Benedikt Sabass

    • Princeton University

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• Effects of many-body dispersion interactions on phase transitions of coarse-grained polymers

  ORAL

  March 9, 2023, 8:36 AM – March 9, 2023, 8:48 AM

  Presenters

  • Benedikt Ames

    • University of Luxembourg

  Authors

  • Benedikt Ames

    • University of Luxembourg

  • Mario Galante

    • University of Luxembourg

  • Matteo Gori

    • University of Luxembourg Limpertsberg

  • 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

  March 9, 2023, 8:48 AM – March 9, 2023, 9:00 AM

  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 contributions

  Presenters

  • Arthi Jayaraman

    • University of Delaware

  Authors

  • Arthi Jayaraman

    • University of Delaware

  • 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

  March 9, 2023, 9:00 AM – March 9, 2023, 9:12 AM

  Presenters

  • Maxim Zyskin

    • University of Oxford

  Authors

  • Maxim Zyskin

    • University of Oxford

  • Charles W Monroe

    • University of Oxford

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• Collective Dynamics of Glass-Forming Liquids in Two and Three Dimensions

  ORAL

  March 9, 2023, 9:12 AM – March 9, 2023, 9:24 AM

  Presenters

  • Michael S Jacobs

    • Oak Ridge National Laboratory

  Authors

  • Yangyang Wang

    • Oak Ridge National Laboratory
    • Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, TN 37831

  • Michael S Jacobs

    • Oak Ridge National Laboratory

  • Zhiqiang Shen

    • Oak Ridge National Laboratory

  • Jan-Michael Carrillo

    • Oak Ridge National Laboratory
    • Oak Ridge National Laboratory (ORNL)
    • Oak Ridge National Lab

  • 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

  March 9, 2023, 9:24 AM – March 9, 2023, 9:36 AM

  Publication: Planned paper: Stability Study on Anion exchanged Donor-Acceptor based co-polymers

  Presenters

  • Meghna Jha

    • University of California Davis

  Authors

  • 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

  March 9, 2023, 9:36 AM – March 9, 2023, 9:48 AM

  Publication: Slicing and Dicing: How to coarse-grain a molecule without cutting your finger. (submitted to ACS Central Science)

  Presenters

  • David G Rosenberger

    • Freie University Berlin

  Authors

  • David G Rosenberger

    • Freie University Berlin

  • Frank Noe

    • Freie Univ Berlin

  • Cecilia Clementi

    • Freie Universität Berlin

  • Andreas Bittracher

    • Freie Universität Berlin

  • Clark Templeton

    • Freie Universität Berlin

  • Wangfei Yang

    • Rice University

  • 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

  March 9, 2023, 9:48 AM – March 9, 2023, 10:00 AM

  Publication: Harnessing GPU-Enhanced Simulations for Efficient DFTB Metadynamics of Biochemical Systems (preprint).

  Presenters

  • Anshuman Kumar

    • University of California Riverside
    • University of California, Riverside

  Authors

  • Anshuman Kumar

    • University of California Riverside
    • University of California, Riverside

  • Pablo Arantes

    • University of California, Riverside

  • Aakash Saha

    • University of California, Riverside

  • Giulia Palermo

    • University of California, Riverside

  • Bryan M Wong

    • University of California, Riverside

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• Protein and Coupled Solvent Dynamics of Oligomeric and Fibrillar α-Synulein

  ORAL

  March 9, 2023, 10:00 AM – March 9, 2023, 10:12 AM

  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

  • Katie Whitcomb

    • Emory University

  Authors

  • Katie Whitcomb

    • Emory University

  • Kurt Warncke

    • Emory University

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• Methodological advances in training bottom-up neural network coarse-grained force-fields

  ORAL

  March 9, 2023, 10:12 AM – March 9, 2023, 10:24 AM

  Presenters

  • Aleksander Durumeric

    • Free University of Berlin

  Authors

  • Aleksander Durumeric

    • Free University of Berlin

  • Frank Noe

    • Freie Univ Berlin

  • Andreas Kraemer

    • Free University Berlin

  • Cecilia Clementi

    • Freie Universität Berlin

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• Construction of phase diagram for binary polymer blend with unsupervised machine learning

  ORAL

  March 9, 2023, 10:24 AM – March 9, 2023, 10:36 AM

  Presenters

  • Inhyuk Jang

    • University of Wisconsin-Madison

  Authors

  • Inhyuk Jang

    • University of Wisconsin-Madison

  • Arun Yethiraj

    • University of Wisconsin - Madison

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• Efficient Sampling of Equilibrium Distributions with Scalable Autoregressive Flow Models

  ORAL

  March 9, 2023, 10:36 AM – March 9, 2023, 10:48 AM

  Presenters

  • Sherry Li

    • Stanford University

  Authors

  • Sherry Li

    • Stanford University

  • Grant M Rotskoff

    • Stanford Univ

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• Neural-Network Pauli Repulsion Potentials for Density-Functional Tight Binding for Large Molecular Systems

  ORAL

  March 9, 2023, 10:48 AM – March 9, 2023, 11:00 AM

  Presenters

  • Leonardo Medrano Sandonas

    • University of Luxembourg

  Authors

  • Leonardo Medrano Sandonas

    • University of Luxembourg

  • Mirela Puleva

    • University of Luxembourg Limpertsberg

  • Martin Stoehr

    • University of Luxembourg Limpertsberg
    • Stanford University

  • Alexandre Tkatchenko

    • University of Luxembourg
    • University of Luxembourg Limpertsberg

  View abstract →