Machine Learning Potentials, Foundation Models, Molecular Dynamics and Monte Carlo for Materials Research - I

Presentations

• Abstract Withdrawn

  ORAL · Invited · Withdrawn

  March 16, 2026, 12:00 PM – March 16, 2026, 12:36 PM

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• Mixture of Experts for Interatomic Potentials in the NequIP and Allegro Framework

  ORAL

  March 16, 2026, 12:36 PM – March 16, 2026, 12:48 PM

  Presenters

  • Gabriel de Miranda Nascimento

    • Massachusetts Institute of Technology

  Authors

  • Gabriel de Miranda Nascimento

    • Massachusetts Institute of Technology

  • Marc L Descoteaux

    • Harvard University

  • Laura Zichi

    • Harvard University

  • Chuin Wei Tan

    • Harvard University

  • Seán R Kavanagh

    • University of Cambridge
    • Cambridge University

  • William C Witt

    • Harvard University

  • Boris Kozinsky

    • Harvard University
    • Harvard University, Robert Bosch Research and Technology Center

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• LAMMPS at exascale

  ORAL

  March 16, 2026, 12:48 PM – March 16, 2026, 1:00 PM

  Publication: https://arxiv.org/abs/2508.13523

  Presenters

  • Anders Johansson

    • Sandia National Labs
    • Harvard University

  Authors

  • Anders Johansson

    • Sandia National Labs
    • Harvard University

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• Abstract Withdrawn

  ORAL · Withdrawn

  March 16, 2026, 1:00 PM – March 16, 2026, 1:12 PM

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• Deep Generative AI and Liquid AI Predictive Models: Applications in Materials, Energy, and Health SciencesRajiv Kalia, Yash Gandhi, Aiichiro Nakano and Priya VashishtaUniversity of Southern California, Los Angeles, CA 90089

  ORAL · Invited

  March 16, 2026, 1:12 PM – March 16, 2026, 1:48 PM

  Presenters

  • Rajiv K Kalia

    • University of Southern California

  Authors

  • Rajiv K Kalia

    • University of Southern California

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• Performance of universal machine learning potentials in global optimization

  ORAL

  March 16, 2026, 1:48 PM – March 16, 2026, 2:00 PM

  Presenters

  • Edan Marcial

    • Binghamton University

  Authors

  • Edan Marcial

    • Binghamton University

  • Laxman Chaudhray

    • Binghamton University

  • Alexey N Kolmogorov

    • Binghamton University

  • Olesya Gorbunova

    • Binghamton University

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• QERNEL: Quantum Expert-Routed Neural Learner

  ORAL

  March 16, 2026, 2:00 PM – March 16, 2026, 2:12 PM

  Publication: [1] M. Geier, Kh. Nazaryan, T. Zaklama, and L. Fu, "Self-attention neural network for solving correlated electron problems in solids," Phys. Rev. B, vol. 112, no. 4, p. 045119, Jul. 2025.
  [2] Kh. Nazaryan, F. Gaggioli, Y. Teng, and L. Fu, "Artificial Intelligence for Quantum Matter: Finding a Needle in a Haystack," arXiv preprint arXiv:2507.13322, 2025, doi:10.48550/arXiv.2507.13322
  [3] I. von Glehn, J. S. Spencer, and D. Pfau, "A Self-Attention Ansatz for Ab-initio Quantum Chemistry," arXiv preprint arXiv:2211.13672, 2022, doi:10.48550/arXiv.2211.13672

  Presenters

  • Khachatur Nazaryan

    • Massachusetts Institute of Technology

  Authors

  • Khachatur Nazaryan

    • Massachusetts Institute of Technology

  • Liang Fu

    • Massachusetts Institute of Technology

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• Multiscale Light-Matter Dynamics in Quantum Materials: From Electrons to Topological Superlattices

  ORAL

  March 16, 2026, 2:12 PM – March 16, 2026, 2:24 PM

  Presenters

  • Taufeq Mohammed Razakh

    • University of Southern California

  Authors

  • Taufeq Mohammed Razakh

    • University of Southern California

  • Ken-ichi Nomura

    • University of Southern California

  • Aiichiro Nakano

    • University of Southern California

  • Priya Vashishta

    • University of Southern California

  • Thomas M Linker

    • Stanford University

  • Ye Luo

    • Argonne National Laboratory

  • Rajiv K Kalia

    • University of Southern California

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• Abstract Withdrawn

  ORAL · Withdrawn

  March 16, 2026, 2:24 PM – March 16, 2026, 2:36 PM

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• exa-AMD: An Exascale-Ready Framework for Accelerating the Discovery and Design of Functional Materials

  ORAL

  March 16, 2026, 2:36 PM – March 16, 2026, 2:48 PM

  Presenters

  • Weiyi Xia

    • Ames National Laboratory

  Authors

  • Weiyi Xia

    • Ames National Laboratory

  • Maxim Moraru

    • Los Alamos National Laboratory

  • Ying Wai Li

    • Los Alamos National Laboratory

  • Cai-Zhuang Wang

    • Iowa State University

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