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

Presentations

• Integrating X-ray Diffraction with AI and First-Principles Methods for Materials Discovery

  ORAL · Invited

  March 18, 2026, 12:00 PM – March 18, 2026, 12:36 PM

  Presenters

  • Christopher Mark Wolverton

    • Northwestern University

  Authors

  • Christopher Mark Wolverton

    • Northwestern University

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• Abstract Withdrawn

  ORAL · Withdrawn

  March 18, 2026, 12:36 PM – March 18, 2026, 12:48 PM

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• Photothermal Reaction Mechanisms in B-C-H Systems Using Quantum Dynamics Simulations Towards ML Based Simulations

  ORAL

  March 18, 2026, 12:48 PM – March 18, 2026, 1:00 PM

  Presenters

  • Nitish Baradwaj

    • University of Southern California

  Authors

  • Nitish Baradwaj

    • University of Southern California

  • Nabankur Dasgupta

    • University of Southern California

  • Rajiv K Kalia

    • University of Southern California

  • Aiichiro Nakano

    • University of Southern California

  • Priya Vashishta

    • University of Southern California

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• Zero-Point and Temperature-Dependent Vibrational Effects on Pore Stability in Amine-Appended Metal-Organic Frameworks

  ORAL

  March 18, 2026, 1:00 PM – March 18, 2026, 1:12 PM

  Presenters

  • Pedro Guimarães Martins

    • University of California, Berkeley

  Authors

  • Pedro Guimarães Martins

    • University of California, Berkeley

  • Yusuf Shaidu

    • University of California, Berkeley

  • Jeffrey B Neaton

    • Lawrence Berkeley National Laboratory
    • Dept. of Physics, UC-Berkeley; Materials Sciences Division, LBNL; Kavli Energy NanoSciences Institute at Berkeley
    • University of California, Berkeley and Lawrence Berkeley National Laboratory

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• AI and Quantum Approaches for an Informed Search of Rare-Earth-Free Magnets: Fe₃CoB₂ Predicted and Realized

  ORAL · Invited

  March 18, 2026, 1:12 PM – March 18, 2026, 1:48 PM

  Publication: W Xia, M Sakurai, T Liao, R Wang, C Zhang, H Sun, KM Ho, JR Chelikowsky, CZ Wang, APL Mach. Learn. 2, 046103 (2024); T Liao, W Xia, M Sakurai, C Zhang, H Sun, Re Wang, KM Ho, CZ Wang, JR Chelikowsky, Phys Rev Material 8, 104404 (2024); W Xia, M Sakurai, B Balasubramanian, T Liao, R Wang, C Zhang, H Sun, KM Ho, JR Chelikowsky, DJ Sellmyer, CZ Wang, PNAS 119, 47 (2022).

  Presenters

  • James R Chelikowsky

    • University of Texas at Austin
    • The University of Texas at Austin

  Authors

  • James R Chelikowsky

    • University of Texas at Austin
    • The University of Texas at Austin

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• First-principles study of Tungsten atoms on Hafnia/Platinum and Hafnia/Graphene interfaces under the high temperature environments.

  ORAL

  March 18, 2026, 1:48 PM – March 18, 2026, 2:00 PM

  Presenters

  • KAI ITO

    • University of Southern California, Kumamoto University,

  Authors

  • KAI ITO

    • University of Southern California, Kumamoto University,

  • Wataru Sugimoto

    • Kumamoto University

  • Rajiv K Kalia

    • University of Southern California

  • Aiichiro Nakano

    • University of Southern California

  • Kohei Shimamura

    • Kumamoto University

  • Fuyuki Shimojo

    • Kumamoto University

  • Priya Vashishta

    • University of Southern California

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• Fast and Accurate Foundation Potentials with Equivariant Graph Neural Networks (NequIP & Allegro)

  ORAL

  March 18, 2026, 2:00 PM – March 18, 2026, 2:12 PM

  Presenters

  • Seán R Kavanagh

    • University of Cambridge
    • Cambridge University

  Authors

  • Seán R Kavanagh

    • University of Cambridge
    • Cambridge University

  • Chuin Wei Tan

    • Harvard University

  • Ulrik Unneberg

    • Harvard University

  • Gabriel M Nascimento

    • Harvard University

  • Albert Musaelian

    • Harvard University

  • Boris Kozinsky

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

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• Machine-Learning Discovery of Rare-Earth-Free Magnetic Materials in the Fe–Co–S/C Systems

  ORAL

  March 18, 2026, 2:12 PM – March 18, 2026, 2:24 PM

  Publication: ​​​​​​​[1] W. Xia, M. Sakurai, T. Liao, et al. APL Mach. Learn. 2, 046103 (2024)
  

  Presenters

  • Timothy Liao

    • University of Texas at Austin

  Authors

  • Timothy Liao

    • University of Texas at Austin

  • Zhao Tang

    • The University of Texas at Austin

  • Qi Zhang

    • Columbia University
    • The University of Texas at Austin

  • Weiyi Xia

    • Ames National Laboratory

  • Masahiro Sakurai

    • Univ of Tokyo-Kashiwanoha

  • Cai-Zhuang Wang

    • Iowa State University

  • James R Chelikowsky

    • University of Texas at Austin
    • The University of Texas at Austin

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• Machine learning of self-energies for accelerated DMFT calculations

  ORAL

  March 18, 2026, 2:24 PM – March 18, 2026, 2:36 PM

  Presenters

  • Rishi Rao

    • Rutgers University - Newark

  Authors

  • Rishi Rao

    • Rutgers University - Newark

  • Li Zhu

    • Rutgers University - Newark

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• Free-Energy Assessment of α-δ Phase Stability in FAPbI₃ via Thermodynamic Integration with Machine-Learning Potentials 

  ORAL

  March 18, 2026, 2:36 PM – March 18, 2026, 2:48 PM

  Presenters

  • Sosuke Tsukazaki

    • Japan Atomic Energy Agency, Waseda University

  Authors

  • Sosuke Tsukazaki

    • Japan Atomic Energy Agency, Waseda University

  • Tomoyuki Yamamoto

    • Waseda University

  • Masahiko Okumura

    • Japan Atomic Energy Agency

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