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

Presentations

• Bridging Atomic Simulations and Materials Design through Scalable Strategies for Machine Learning Interatomic Potentials

  Invited-In-person · Invited

  March 16, 2026, 3:30 PM – March 16, 2026, 4:06 PM

  Presenters

  • Shinnosuke Hattori

  Authors

  • Shinnosuke Hattori

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• Predicting crystal structures and ionic conductivity in ternary halide solid electrolytes using machine learning interatomic potentials

  Oral-In-person

  March 16, 2026, 4:06 PM – March 16, 2026, 4:18 PM

  Publication: J. Böhm, A. Champagne, arXiv:2510.09861 (2025), DOI: 10.48550/arXiv.2510.09861.

  Presenters

  • Aurelie Champagne

    • CNRS - ICMCB, Bordeaux, FR

  Authors

  • Aurelie Champagne

    • CNRS - ICMCB, Bordeaux, FR

  • Jonas Böhm

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• Photochemical and thermal conversion of boron-based polymer precursor to boron carbide ceramic

  Oral-In-person

  March 16, 2026, 4:18 PM – March 16, 2026, 4:30 PM

  Presenters

  • Nabankur Dasgupta

    • University of Southern California

  Authors

  • Nabankur Dasgupta

    • University of Southern California

  • Nitish Baradwaj

    • 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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• Machine-Learning Molecular Dynamics and Descriptor-Based Analysis of Solution Enthalpies and Diffusion Coefficients of Solutes in Liquid Sodium

  Oral-In-person

  March 16, 2026, 4:30 PM – March 16, 2026, 4:42 PM

  Presenters

  • Junhyoung Gil

    • Japan Atomic Energy Agency

  Authors

  • Junhyoung Gil

    • Japan Atomic Energy Agency

  • Takuji Oda

  • Keita Kobayashi

  • Mitsuhiro Itakura

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• Nature of hydrogen bond and its lifetime in alkali hydroxides (LiOH, NaOH, KOH) in water

  Oral-In-person

  March 16, 2026, 4:42 PM – March 16, 2026, 4:54 PM

  Presenters

  • RURU MA

    • University of Southern California

  Authors

  • RURU MA

    • University of Southern California

  • Nitish Baradwaj

    • University of Southern California

  • Ken-ichi Nomura

    • 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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• Supercritical water at ten densities from 0.1 gr/cc to 1.0 gr/cc at 1,000K using quantum molecular dynamics simulations

  Invited-In-person · Invited

  March 16, 2026, 4:54 PM – March 16, 2026, 5:30 PM

  Presenters

  • Nitish Baradwaj

    • University of Southern California

  Authors

  • Nitish Baradwaj

    • University of Southern California

  • Ken-ichi Nomura

    • University of Southern California

  • Aiichiro Nakano

    • University of Southern California

  • Rajiv Kalia

    • University of Southern California

  • Priya Vashishta

    • University of Southern California

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• A Physics-Informed Framework Linking Deep Learning Force Fields and Electronic Structure Calculations

  Oral-In-person

  March 16, 2026, 5:30 PM – March 16, 2026, 5:42 PM

  Publication: Qi, Y., Gong, W. and Yan, Q., 2025. Bridging deep learning force fields and electronic structures with a physics-informed approach. npj Computational Materials, 11(1), p.177.

  Presenters

  • Yubo Qi

    • University of Alabama at Birmingham

  Authors

  • Yubo Qi

    • University of Alabama at Birmingham

  • Weiyi Gong

    • Northeastern University

  • Qimin Yan

    • Northeastern University

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• First-Principles Study of Non-Collinear Magnetism and Spin-Phonon Coupling in Al-Doped Multiferroic YMnO₃

  Oral-In-person

  March 16, 2026, 5:42 PM – March 16, 2026, 5:54 PM

  Presenters

  • Tian Sang

    • University of Southern California

  Authors

  • Tian Sang

    • University of Southern California

  • Nitish Baradwaj

    • 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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• Shock Induced Nanobubble Collapse Near Silica Surface: A Billion-Atom Molecular Dynamics Study

  Oral-In-person

  March 16, 2026, 5:54 PM – March 16, 2026, 6:06 PM

  Publication: [1] A. Shekhar, K. Nomura, R. K. Kalia, A. Nakano, and P. Vashishta, "Nanobubble Collapse on a Silica Surface in Water: Billion-Atom Reactive Molecular Dynamics Simulations," Physical Review Letters, vol. 111, no. 18, p. 184503, 2013. doi: 10.1103/PhysRevLett.111.184503
  
  

  Presenters

  • Logan Yamamoto

    • University of Southern California

  Authors

  • Logan Yamamoto

    • University of Southern California

  • Nitish Baradwaj

    • 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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• AI-accelerated quantum exploration of high-anisotropy magnetic materials MnBiX

  Oral-In-person

  March 16, 2026, 6:06 PM – March 16, 2026, 6:18 PM

  Presenters

  • Qi Zhang

    • The University of Texas at Austin

  Authors

  • Qi Zhang

    • The University of Texas at Austin

  • Weiyi Xia

  • Cai-Zhuang Wang

    • Iowa State University

  • James Chelikowsky

    • University of Texas at Austin

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