Data and ML Guided Materials Science

Presentations

• Mapping the genome of intermetallic clathrates

  ORAL · Invited

  March 17, 2025, 11:30 AM – March 17, 2025, 12:06 PM

  Publication: [1] P. Yox, F. Cerasoli, A. Sarkar, V. Kyveryga, G. Viswanathan, D. Donadio, and K. Kovnir, New Trick for an Old Dog: From Prediction to Properties of "Hidden Clathrates" Ba2Zn5As6 and Ba2Zn5Sb6, J. Am. Chem. Soc. 145, 4638 (2023).
  [2] P. Yox, F. T. Cerasoli, A. Sarkar, G. Amobi, G. Viswanathan, J. Voyles, O. l. Lebedev, D. Donadio, and K. Kovnir, Organizing Chaos: Boosting Thermoelectric Properties by Ordering the Clathrate Framework of Ba8Cu16As30, Chem. Mater. (2024).
  [3] A. Sarkar, F. T. Cerasoli, G. Viswanathan, D. Donadio, and K. Kovnir, ABa6Cu31Te22 (A = K, Rb, Cs) Featuring Polyanionic Copper–Telluride Frameworks with Ultralow Thermal Conductivity, ACS Appl. Mater. Interfaces 16, 39613 (2024).
  [4] F. T. Cerasoli and D. Donadio, Effective optimization of atomic decoration in giant and superstructurally ordered crystals with machine learning, J. Chem. Phys. 161, 044101 (2024).
  

  Presenters

  • Davide Donadio

    • University of California, Davis
    • University of California Davis

  Authors

  • Davide Donadio

    • University of California, Davis
    • University of California Davis

  • Franklin T Cerasoli

    • University of California Davis

  • Kirill Kovnir

    • Iowa State University

  • Philip Yox

    • Iowa State University

  • Arka Sarkar

    • Iowa State University

  • Genevieve Amobi

    • Iowa State University

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• Title (Oral): Data-Driven Discovery of Nonlinear Optical Properties in Two-Dimensional Materials

  ORAL

  March 17, 2025, 12:06 PM – March 17, 2025, 12:18 PM

  Presenters

  • Kai Wagoner-Oshima

    • Rensselaer Polytechnic Institute

  Authors

  • Kai Wagoner-Oshima

    • Rensselaer Polytechnic Institute

  • Romakanta Bhattarai

    • Rensselaer Polytechnic Institute

  • Humberto Terrones

    • Rensselaer Polytechnic Institute

  • Trevor David Rhone

    • Rensselaer Polytechnic Institute

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• Abstract Withdrawn

  ORAL · Withdrawn

  March 17, 2025, 12:18 PM – March 17, 2025, 12:30 PM

  View abstract →

• Data-driven magneto-inter-atomic potentials for iron-nickel alloys

  ORAL

  March 17, 2025, 12:30 PM – March 17, 2025, 12:42 PM

  Publication: 1) Nikolov et. al., arXiv:2311.08737 (2023)
  2) Nikolov et. al., Journal of Materials Science 57 (23), 10535-10548 (2022)

  Presenters

  • Kushal Ramakrishna

    • Helmholtz Zentrum Dresden-Rossendorf

  Authors

  • Kushal Ramakrishna

    • Helmholtz Zentrum Dresden-Rossendorf

  • Mani Lokamani

    • Helmholtz-Zentrum Dresden-Rossendorf

  • Attila Cangi

    • Helmholtz Zentrum Dresden-Rossendorf

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• Uncertainty Quantification of SISSO-based Symbolic Regression and Application to the Discovery of Oxides for Water Splitting

  ORAL

  March 17, 2025, 12:42 PM – March 17, 2025, 12:54 PM

  Presenters

  • AKHIL S NAIR

    • The NOMAD Laboratory at FHI, Max Planck Society

  Authors

  • AKHIL S NAIR

    • The NOMAD Laboratory at FHI, Max Planck Society

  • Lucas Foppa

    • Fritz Haber Institute of the Max Planck Society
    • The NOMAD Laboratory at FHI, Max Planck Society

  • Matthias Scheffler

    • The NOMAD Laboratory at FHI, Max Planck Society

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• Theory-guided Data-driven Understanding of Temperature-dependent Phonons

  ORAL

  March 17, 2025, 12:54 PM – March 17, 2025, 1:06 PM

  Presenters

  • Yi Xia

    • Portland State University
    • Northwestern University

  Authors

  • Yi Xia

    • Portland State University
    • Northwestern University

  • Huiju Lee

    • Portland State University

  • Zhi Li

    • Northwestern University

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• Learning accurate electronic interactions in materials from cheap models

  ORAL

  March 17, 2025, 1:06 PM – March 17, 2025, 1:18 PM

  Presenters

  • Sergei Kliavinek

    • Caltech

  Authors

  • Sergei Kliavinek

    • Caltech

  • Ivan Maliyov

    • EPFL
    • CNRS
    • Aix-Marseille Universite
    • Caltech

  • David Abramovitch

    • Caltech

  • Marco Bernardi

    • Caltech

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• Machine learning energy model for kinetic Monte Carlo simulations of itinerant Ising magnets

  ORAL

  March 17, 2025, 1:18 PM – March 17, 2025, 1:30 PM

  Presenters

  • Alexa Tyberg

    • University of Virginia

  Authors

  • Gia-Wei Chern

    • University of Virginia

  • Alexa Tyberg

    • University of Virginia

  • Yunhao Fan

    • University of Virginia

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• Abstract Withdrawn

  ORAL · Withdrawn

  March 17, 2025, 1:30 PM – March 17, 2025, 1:42 PM

  View abstract →

• Data-Driven, Quasi-continuum Theory for Confined Fluids at the Nanoscale

  ORAL

  March 17, 2025, 1:42 PM – March 17, 2025, 1:54 PM

  Presenters

  • Bugra Yalcin

    • The University of Texas at Austin

  Authors

  • Bugra Yalcin

    • The University of Texas at Austin

  • Jinu Jeong

    • University of Illinois at Urbana−Champaign, Urbana
    • The University of Illinois at Urbana-Champaign

  • Ishan Mangesh Nadkarni

    • The University of Texas at Austin

  • Chenxing Liang

    • The University of Texas at Austin

  • Narayana R Aluru

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

  View abstract →