Machine Learning for Atomistic Simulation IV: New Model Developments and Benchmarks

Presentations

• AtomGPT for Inverse Materials Design

  ORAL · Invited

  March 19, 2025, 8:00 AM – March 19, 2025, 8:36 AM

  Publication: https://pubs.acs.org/doi/full/10.1021/acs.jpclett.4c01126

  Presenters

  • Kamal Choudhary

    • National Institute of Standards and Technology (NIST)

  Authors

  • Kamal Choudhary

    • National Institute of Standards and Technology (NIST)

  View abstract →

• Abstract Withdrawn

  ORAL · Withdrawn

  March 19, 2025, 8:36 AM – March 19, 2025, 8:48 AM

  View abstract →

• Abstract Withdrawn

  ORAL · Withdrawn

  March 19, 2025, 8:48 AM – March 19, 2025, 9:00 AM

  View abstract →

• Efficient, lossless compression of atomistic datasets with information theory

  ORAL

  March 19, 2025, 9:00 AM – March 19, 2025, 9:12 AM

  Presenters

  • Benjamin YU

    • University of California, Los Angeles

  Authors

  • Benjamin YU

    • University of California, Los Angeles

  • Daniel Schwalbe-Koda

    • UCLA

  View abstract →

• Cross-scale covariance for material property prediction

  ORAL

  March 19, 2025, 9:12 AM – March 19, 2025, 9:24 AM

  Presenters

  • Ellad B Tadmor

    • University of Minnesota

  Authors

  • Ellad B Tadmor

    • University of Minnesota

  • Benjamin A Jasperson

    • University of Illinois at Urbana-Champaign

  • Ilia Nikiforov

    • University of Minnesota

  • Amit Samanta

    • Lawrence Livermore Natl Lab

  • Fei Zhou

    • LLNL
    • Lawrence Livermore National Laboratory

  • Brandon Runnels

    • Iowa State University

  • Harley T Johnson

    • University of Illinois Urbana-Champaign
    • University of Illinois

  • Vincenzo Lordi

    • Lawrence Livermore National Laboratory

  • Vasily V Bulatov

    • Lawrence Livermore Natl Lab

  View abstract →

• Developments in the NequIP and Allegro Ecosystem of Neural Equivariant Interatomic Potentials

  ORAL

  March 19, 2025, 9:24 AM – March 19, 2025, 9:36 AM

  Presenters

  • Chuin Wei Tan

    • Harvard University

  Authors

  • Chuin Wei Tan

    • Harvard University

  • Albert Musaelian

    • Harvard University

  • Boris Kozinsky

    • Harvard University

  View abstract →

• Physics-informed time-reversal equivariant neural network potential for magnetic materials

  ORAL

  March 19, 2025, 9:36 AM – March 19, 2025, 9:48 AM

  Publication: [1] H. Yu, B. Liu, Y. Zhong, L. Hong, J. Ji, C. Xu, X. Gong, and H. Xiang, Physics-informed time-reversal equivariant neural network potential for magnetic materials, Phys. Rev. B 110, 104427 (2024).
  [2] H. Yu, Y. Zhong, L. Hong, C. Xu, W. Ren, X. Gong, and H. Xiang, Spin-dependent graph neural network potential for magnetic materials, Phys. Rev. B 109, 144426 (2024).

  Presenters

  • Hongyu Yu

    • Fudan Univ

  Authors

  • Hongyu Yu

    • Fudan Univ

  • Hongjun Xiang

    • Fudan Univ

  View abstract →

• Temperature dependent interatomic machine-learning potentials of metallic systems

  ORAL

  March 19, 2025, 9:48 AM – March 19, 2025, 10:00 AM

  Presenters

  • Kien Nguyen-Cong

    • Lawrence Livermore National Laboratory

  Authors

  • Kien Nguyen-Cong

    • Lawrence Livermore National Laboratory

  • Stanimir A Bonev

    • Lawrence Livermore National Laboratory

  View abstract →

• Iterative fine-tuning of the universal MACE-MP0 model

  ORAL

  March 19, 2025, 10:00 AM – March 19, 2025, 10:12 AM

  Presenters

  • Noam Bernstein

    • United States Naval Research Laboratory

  Authors

  • Noam Bernstein

    • United States Naval Research Laboratory

  • Michael W Swift

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

  View abstract →

• Trillion-Atom Exascale Performance Portability of FLARE for Catalysis

  ORAL

  March 19, 2025, 10:12 AM – March 19, 2025, 10:24 AM

  Publication: arXiv:2204.12573

  Presenters

  • Anders Johansson

    • Sandia National Laboratories, Harvard University
    • Harvard University

  Authors

  • Anders Johansson

    • Sandia National Laboratories, Harvard University
    • Harvard University

  • Boris Kozinsky

    • Harvard University

  View abstract →

• Abstract Withdrawn

  ORAL · Withdrawn

  March 19, 2025, 10:24 AM – March 19, 2025, 10:36 AM

  View abstract →

• Applying Transfer Learning to Graph Neural Networks for Predicting Defect Formation Energies.

  ORAL

  March 19, 2025, 10:36 AM – March 19, 2025, 10:48 AM

  Publication: Planned manuscript in preparation.

  Presenters

  • Thomas A Bouchard

    • Austin Peay State University

  Authors

  • Thomas A Bouchard

    • Austin Peay State University

  • Angela Zhang

    • University of Texas at Austin

  • Justin Garrigus

    • University of North Texas

  • Fatimah Habis

    • University of North Texas

  • Yuanxi Wang

    • University of North Texas

  View abstract →

• From ab-initio to scattering experiments using neuroevolution potentials

  ORAL

  March 19, 2025, 10:48 AM – March 19, 2025, 11:00 AM

  Publication: From ab-inito to scattering experiments, Lindgren et al, Planned

  Presenters

  • Eric Lindgren

    • Department of Physics, Chalmers University of Technology, Gothenburg

  Authors

  • Eric Lindgren

    • Department of Physics, Chalmers University of Technology, Gothenburg

  • Adam Jackson

    • Theoretical and Computational Physics Group, ISIS Neutron and Muon Source, Science and Technology Facilities Council, UKRI

  • Zheyong Fan

    • Bohai University
    • College of Physical Science and Technology, Bohai University, Jinzhou

  • Goran Skoro

    • ISIS Neutron and Muon Source, Science and Technology Facilities Council, UKRI

  • Svemir Rudic

    • ISIS Neutron and Muon Source, Science and Technology Facilities Council, UKRI

  • Christian Müller

    • Department of Chemistry and Chemical Engineering, Chalmers University of Technology, Gothenburg

  • Jan Swenson

    • Department of Physics, Chalmers University of Technology, Gothenburg, Sweden

  • Paul Erhart

    • Department of Physics, Chalmers University of Technology, Gothenburg, Sweden

  View abstract →