Machine Learning Force Fields and Surrogate Models for Atomistic Simulations II

Presentations

• MACE force field models for the periodic table

  ORAL · Invited

  March 19, 2026, 8:00 AM – March 19, 2026, 8:36 AM

  Presenters

  • Gabor Csanyi

    • Univ of Cambridge
    • University of Cambridge

  Authors

  • Gabor Csanyi

    • Univ of Cambridge
    • University of Cambridge

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• ABSTRACT MOVED

  COFFEE_KLATCH

  March 19, 2026, 8:36 AM – March 19, 2026, 8:48 AM

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• Machine-Learning Driven Molecular Dynamics Simulations of Hydrogen Binding and Diffusion in UO₂ Grain Boundaries

  ORAL

  March 19, 2026, 8:48 AM – March 19, 2026, 9:00 AM

  Publication: This work will likely be submitted to the Journal of Physical Chemistry Letters.

  Presenters

  • Nir Goldman

    • Lawrence Livermore National Laboratory

  Authors

  • Nir Goldman

    • Lawrence Livermore National Laboratory

  • Rajat Goel

    • University of California, Davis

  • Ambarish Kulkarni

    • University of California, Davis

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• Abstract Withdrawn

  ORAL · Withdrawn

  March 19, 2026, 9:00 AM – March 19, 2026, 9:12 AM

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• Graph Neural Network Force-Field Model for Itinerant Spin Dynamics

  ORAL

  March 19, 2026, 9:12 AM – March 19, 2026, 9:24 AM

  Presenters

  • Ali Rayat

    • University of Virginia

  Authors

  • Ali Rayat

    • University of Virginia

  • Yunhao Fan

    • University of Virginia

  • Gia-Wei Chern

    • University of Virginia

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• Extracting Atomic Environments for Training Machine-learned Interatomic Potentials

  ORAL

  March 19, 2026, 9:24 AM – March 19, 2026, 9:36 AM

  Presenters

  • Jared C Stimac

    • Lawrence Livermore National Laboratory

  Authors

  • Jared C Stimac

    • Lawrence Livermore National Laboratory

  • Fei Zhou

    • Lawrence Livermore National Laboratory

  • Bo Lei

    • Lawrence Livermore National Laboratory

  • Kyle M Bushick

    • Lawrence Livermore National Laboratory

  • Sebastien Hamel

    • Lawrence Livermore National Laboratory

  • Amit Samanta

    • Lawrence Livermore National Lab

  • Nir Goldman

    • Lawrence Livermore National Laboratory

  • Vincenzo Lordi

    • Lawrence Livermore National Laboratory

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• Machine-Learning Accelerated Typical Medium Dynamical Cluster Approximation for Studying Phonon Localization in Real Materials

  ORAL

  March 19, 2026, 9:36 AM – March 19, 2026, 9:48 AM

  Publication: W. Mondal et all, arXiv:2411.10643 (2024).

  Presenters

  • Wasim Raja Mondal

    • Middle Tennessee State University

  Authors

  • Wasim Raja Mondal

    • Middle Tennessee State University

  • Tom Berlijn

    • Oak Ridge National Laboratory

  • N. S. Vidhyadhiraja

    • Jawaharlal Nehru Centre For Advanced Scientific Research

  • Hanna Terletska

    • Middle Tennessee State University

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