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

  Invited-In-person · Invited

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

  Presenters

  • Christopher Wolverton

    • Northwestern University

  Authors

  • Christopher Wolverton

    • Northwestern University

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• Digital twins for synthesis: Frameworks to computationally accelerate and control pathways of growth for 2D materials

  Oral-In-person · Withdrawn

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

  Presenters

  • Soumendu Bagchi

    • Oak Ridge National Laboratory

  Authors

  • Soumendu Bagchi

    • Oak Ridge National Laboratory

  • Ryan Morelock

    • Oak Ridge National Laboratory

  • Matthew Boebinger

  • Zijie Wu

    • University of Delaware

  • Simon Kim

  • Matthew Brahlek

    • Oak Ridge National Laboratory

  • Debangshu Mukherjee

    • Pennsylvania State University

  • Ganesh Panchapakesan

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

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

  Oral-In-person

  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 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-In-person

  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 Neaton

    • University of California, Berkeley

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

  Invited-In-person · 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 Chelikowsky

    • University of Texas at Austin

  Authors

  • James Chelikowsky

    • 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-In-person

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

  Presenters

  • KAI ITO

    • Kumamoto University

  Authors

  • KAI ITO

    • Kumamoto University

  • Wataru Sugimoto

  • Rajiv 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-In-person

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

  Presenters

  • Seán Kavanagh

    • University of Cambridge

  Authors

  • Seán Kavanagh

    • University of Cambridge

  • Chuin Wei Tan

    • Harvard University

  • Ulrik Unneberg

  • Gabriel Nascimento

  • Albert Musaelian

    • Harvard University

  • Boris Kozinsky

    • Harvard University

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

  Oral-In-person

  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

    • The University of Texas at Austin

  • Weiyi Xia

    • Ames National Laboratory

  • Masahiro Sakurai

    • Univ of Tokyo-Kashiwanoha

  • Cai-Zhuang Wang

    • Iowa State University

  • James Chelikowsky

    • University of Texas at Austin

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• Machine learning of self-energies for accelerated DMFT calculations

  Oral-In-person

  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-In-person

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

  Presenters

  • Sosuke Tsukazaki

    • Japan Atomic Energy Agency (JAEA); Waseda University

  Authors

  • Sosuke Tsukazaki

    • Japan Atomic Energy Agency (JAEA); Waseda University

  • Tomoyuki Yamamoto

    • Waseda University

  • Masahiko Okumura

    • Japan Atomic Energy Agency (JAEA)

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