Machine Learning Force Fields and Surrogate Models for Atomistic Simulations I

FOCUS · MAR-M42 · ID: 4002720

Presentations

  • ORAL · Invited

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    Publication: 1. Chen, Z., Petsch, A., Ji, Z., Chitturi, S., Peng, C., Jia, C., ... & Turner, J. (2025). Implicit neural representations for experimental steering of advanced experiments. Cell Reports Physical Science, 6(1).
    2. Chen, Z., Petsch, A., Israelski, A., Plumley, R., Shen, L., Wang, C., ... & Turner, J. (2025). An Agentic Artificially Intelligent X-ray Scientist. Research Square preprint.

    Presenters

    • Zhantao Chen

      • Walker Department of Mechanical Engineering, University of Texas at Austin, Austin, Texas 78712, USA.
      • The University of Texas at Austin

    Authors

    • Zhantao Chen

      • Walker Department of Mechanical Engineering, University of Texas at Austin, Austin, Texas 78712, USA.
      • The University of Texas at Austin

    • Alexander Nicolas Dominik Petsch

      • SLAC National Accelerator Laboratory

    • Zhurun (Judy) Ji

      • Massachusetts Institute of Technology

    • Aidan Israelski

      • SLAC National Accelerator Laboratory

    • Rajan Plumley

      • SLAC National Accelerator Laboratory

    • Sathya Chitturi

      • Stanford University

    • Cheng Peng

      • SLAC National Accelerator Laboratory

    • Lingjia Shen

      • SLAC National Accelerator Laboratory

    • Cong Wang

      • SLAC National Accelerator Laboratory

    • Ni Yuan

      • SLAC National Accelerator Laboratory

    • Alexander I Kolesnikov

      • Oak Ridge National Laboratory

    • Chunjing Jia

      • University of Florida

    • Arun Bansil

      • Department of Physics, Northeastern University, Boston, MA, USA
      • Northeastern University

    • Sugata Chowdhury

      • Howard University

    • Mingda Li

      • Massachusetts Institute of Technology

    • Vivek Thampy

      • SLAC National Accelerator Laboratory

    • Jana B Thayer

      • SLAC National Accelerator Laboratory

    • Joshua J Turner

      • SLAC National Accelerator Laboratory

    View abstract →

  • ORAL

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    Presenters

    • Noam Bernstein

      • United States Naval Research Laboratory

    Authors

    • Noam Bernstein

      • United States Naval Research Laboratory

    • Michael W Swift

      • United States Naval Research Laboratory

    • Michelle Dawn Johannes

      • United States Naval Research Laboratory

    • Edwin A Antillon

      • U.S. Naval Research Laboratory
      • United States Naval Research Laboratory

    View abstract →

  • ORAL

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    Publication: Kwangnam Kim, Matthew P. Kroonblawd, and Nir Goldman, Similarity Metric for Data Optimization and Efficient Training of Reactive Machine Learning Force Fields for Hydrocarbon Radiolysis, Submitted.

    Presenters

    • Kwangnam Kim

      • Lawrence Livermore National Laboratory

    Authors

    • Kwangnam Kim

      • Lawrence Livermore National Laboratory

    • Matthew P Kroonblawd

      • Lawrence Livermore National Laboratory

    • Nir Goldman

      • Lawrence Livermore National Laboratory

    View abstract →

  • ORAL

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    Publication: Ensemble-FF-Fit: An automated framework for ensemble force field fitting. RJ Morelock, S Bagchi, P Ganesh. In preparation.

    Presenters

    • Ryan Jackson Morelock

      • Oak Ridge National Laboratory

    Authors

    • Ryan Jackson Morelock

      • Oak Ridge National Laboratory

    • Soumendu Bagchi

      • Oak Ridge National Laboratory

    • JIngsong Huang

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

    • Eva Zarkadoula

      • Oak Ridge National Laboratory

    • Panchapakesan Ganesh

      • Oak Ridge National Laboratory

    View abstract →