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, 2:30 PM – March 20, 2025, 3:06 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, 3:06 PM – March 20, 2025, 3:18 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, 3:18 PM – March 20, 2025, 3:30 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, 3:30 PM – March 20, 2025, 3:42 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, 3:42 PM – March 20, 2025, 4:18 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, 4:18 PM – March 20, 2025, 4:30 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, 4:30 PM – March 20, 2025, 4:42 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, 4:42 PM – March 20, 2025, 4:54 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, 4:54 PM – March 20, 2025, 5:30 PM

  Presenters

  • Roberto Covino

    Frankfurt Institute of Advanced Studies

  Authors

  • Roberto Covino

    Frankfurt Institute of Advanced Studies

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