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Data and ML Guided Materials Science

FOCUS · MAR-B37 · ID: 3091618

Presentations

  • Mapping the genome of intermetallic clathrates

    ORAL · Invited

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    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).<br>[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).<br>[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).<br>[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).<br>

    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

    View abstract →

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

    ORAL

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    Publication: 1) Nikolov et. al., arXiv:2311.08737 (2023)<br>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

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

    ORAL

    –

    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 →