Generative Models and Machine Learning in Chemical Physics I

Presentations

• Reweighting Ensembles of Backmapped Configurations for Protein Sidechains and Water

  ORAL · Invited

  March 20, 2025, 11:30 AM – March 20, 2025, 12:06 PM

  Publication: Monroe, J. I. Exploring the Feasibility of Reweighting in Transferable, Machine Learned Models for Protein Sidechain Backmapping. (In preparation).

  Presenters

  • Jacob Monroe

    • UNIVERSITY OF ARKANSAS

  Authors

  • Jacob Monroe

    • UNIVERSITY OF ARKANSAS

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• Leveraging Unitary Invariance of the Wavefunction for Energy Prediction in Strongly Correlated Systems

  ORAL

  March 20, 2025, 12:06 PM – March 20, 2025, 12:18 PM

  Presenters

  • Valerii Chuiko

    • McMaster University

  Authors

  • Valerii Chuiko

    • McMaster University

  • Paul Ayers

    • McMaster University

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• Construction, Evaluation, and Optimization of Permutationally-Invariant Polynomial Expansion of Molecular Potential Energy Surfaces

  ORAL

  March 20, 2025, 12:18 PM – March 20, 2025, 12:30 PM

  Presenters

  • Yeonjun Jeong

    • Argonne National Laboratory

  Authors

  • Yeonjun Jeong

    • Argonne National Laboratory

  • Christopher J Knight

    • Argonne National Laboratory, IL, USA

  • Hyeondeok Shin

    • Argonne National Laboratory

  • Michael J Davis

    • Argonne National Laboratory

  • Ahren W Jasper

    • Argonne National Lab

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• A Generalized Machine-learned Interatomic Potential for Chemical Reaction Pathways and Transition States

  ORAL

  March 20, 2025, 12:30 PM – March 20, 2025, 12:42 PM

  Presenters

  • Nima Karimitari

    • University of South Carolina

  Authors

  • Nima Karimitari

    • University of South Carolina

  • Christopher Sutton

    • University of South Carolina

  • Abhilash Patra

    • University of South Carolina

  • Derek W Vigil-Fowler

    • National Renewable Energy Laboratory

  • Ravishankar Sundararaman

    • Rensselaer Polytechnic Institute

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• Ellen Zhong

  ORAL · Invited

  March 20, 2025, 12:42 PM – March 20, 2025, 1:18 PM

  Presenters

  • Ellen Zhong

    • Princeton

  Authors

  • Ellen Zhong

    • Princeton

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• Multi-task learning for molecular electronic structure approaching coupled-cluster accuracy

  ORAL

  March 20, 2025, 1:18 PM – March 20, 2025, 1:30 PM

  Publication: arXiv:2405.12229

  Presenters

  • Hao Tang

    • Massachusetts Institute of Technology

  Authors

  • Hao Tang

    • Massachusetts Institute of Technology

  • Brian Xiao

    • UC Berkeley

  • Wenhao He

    • Massachusetts Institute of Technology

  • Yao Wang

    • Clemson University
    • Emory University

  • Fang Liu

    • Emory University

  • Haowei Xu

    • Massachusetts Institute of Technology

  • Ju Li

    • Massachusetts Institute of Technology

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• Ab initio Structure Determination of Polycrystalline Materials Using 4D-STEM

  ORAL

  March 20, 2025, 1:30 PM – March 20, 2025, 1:42 PM

  Presenters

  • Jungyoun Cho

    • University of California Los Angeles
    • University of California, Los Angeles
    • California NanoSystems Institute (CNSI), University of California, Los Angeles, California 90095, USA
    • California NanoSystems Institute (CNSI), University of California

  Authors

  • Jungyoun Cho

    • University of California Los Angeles
    • University of California, Los Angeles
    • California NanoSystems Institute (CNSI), University of California, Los Angeles, California 90095, USA
    • California NanoSystems Institute (CNSI), University of California

  • Ambarneil Saha

    • LBNL
    • Lawrence Berkeley National Laboratory

  • Peter Ercius

    • LBNL
    • Lawrence Berkeley National Laboratory
    • Lawrence Berkeley national laboratory

  • Matthew H Mecklenburg

    • University of California Los Angeles

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• Teacher-Student Training improves accuracy and efficiency of Machine Learning Interatomic Potentials

  ORAL

  March 20, 2025, 1:42 PM – March 20, 2025, 1:54 PM

  Presenters

  • Sakib Matin

    • Los Alamos National Laboratory (LANL)
    • Los Alamos National Laboratory

  Authors

  • Sakib Matin

    • Los Alamos National Laboratory (LANL)
    • Los Alamos National Laboratory

  • Alice Allen

    • Los Alamos National Lab

  • Emily Shinkle

    • Los Alamos National Laboratory

  • Yulia Pimonova

    • University of Utah

  • Aleksandra Pachalieva

    • Los Alamos National Laboratory (LANL)

  • Galen Craven

    • Los Alamos National Laboratory (LANL)

  • Ben T Nebgen

    • Los Alamos National Laboratory (LANL)

  • Justin Smith

    • Nvidia

  • Richard Alma Messerly

    • Los Alamos National Laboratory (LANL)

  • Ying Wai Li

    • Los Alamos National Laboratory
    • Los Alamos National Laboratory (LANL)
    • Los Alamos National Lab

  • Sergei Tretiak

    • Los Alamos National Laboratory (LANL)

  • Kipton Marcos Barros

    • Los Alamos National Laboratory (LANL)

  • Nicholas E Lubbers

    • Los Alamos National Laboratory

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• Roberto Covino

  ORAL · Invited

  March 20, 2025, 1:54 PM – March 20, 2025, 2:30 PM

  Presenters

  • Roberto Covino

    • Frankfurt Institute of Advanced Studies

  Authors

  • Roberto Covino

    • Frankfurt Institute of Advanced Studies

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