Material Science and Machine Learning II

Presentations

• Data-driven estimation of transfer integrals in undoped cuprates

  ORAL

  March 18, 2022, 8:00 AM – March 18, 2022, 8:12 AM

  Presenters

  • Denys Y Kononenko

    • Institute for Theoretical Solid State Physics, Leibniz IFW Dresden, Dresden, Germany

  Authors

  • Denys Y Kononenko

    • Institute for Theoretical Solid State Physics, Leibniz IFW Dresden, Dresden, Germany

  • Ulrich K Rößler

    • Institute for Theoretical Solid State Physics, Leibniz IFW Dresden, Dresden, Germany

  • Jeroen van den Brink

    • Institute for Theoretical Solid State Physics, Leibniz IFW Dresden, Dresden, Germany, Institute for Theoretical Physics, TU Dresden, Dresden, Germany
    • IFW - Dresden

  • Oleg Janson

    • Institute for Theoretical Solid State Physics, Leibniz IFW Dresden, Dresden, Germany
    • IFW Dresden

  View abstract →

• High-Throughput Screening of Semiconductors for Artificial Photosynthesis with Data-Mining and First Principles Calculations

  ORAL

  March 18, 2022, 8:12 AM – March 18, 2022, 8:24 AM

  Publication: "High-Throughput Screening of Semiconductors of earth-abundant elements for Artificial Photosynthesis with Data-Mining and First Principles Calculations", Stafford, Aduenko, Mendoza-Cortes, in prep., 2021

  Presenters

  • Sean M Stafford

    • Florida State University

  Authors

  • Sean M Stafford

    • Florida State University

  • Jose L Mendoza-Cortes

    • Michigan State University

  • Alexander Aduenko

    • Moscow Institute of Physics and Technology

  • Jose L Mendoza-Cortes

    • Michigan State University

  View abstract →

• Accelerated materials discovery of complex multicomponent alloys and ceramics with deep reinforcement learning

  ORAL

  March 18, 2022, 8:24 AM – March 18, 2022, 8:36 AM

  Publication: Pimachev, A. K., & Neogi, S. (2021). First-principles prediction of electronic transport in fabricated semiconductor heterostructures via physics-aware machine learning. npj Computational Materials, 7(1), 1-12.

  Presenters

  • Artem Pimachev

    • University of Colorado, Boulder

  Authors

  • Artem Pimachev

    • University of Colorado, Boulder

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• A neural network potential for high throughput screening of the energetics and thermodynamical stabilities of non-stoichiometric Chromium Sulfides

  ORAL

  March 18, 2022, 8:36 AM – March 18, 2022, 8:48 AM

  Presenters

  • Akram Ibrahim

    • University of Maryland Baltimore County
    • University of Maryland, Baltimore County

  Authors

  • Akram Ibrahim

    • University of Maryland Baltimore County
    • University of Maryland, Baltimore County

  • Daniel Wines

    • University of Maryland, Baltimore County

  • Can Ataca

    • University of Maryland, Baltimore County

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• Predicting oxygen vacancy formation energy in metal oxides

  ORAL

  March 18, 2022, 8:48 AM – March 18, 2022, 9:00 AM

  Presenters

  • Bianca Baldassarri

    • Northwestern University

  Authors

  • Bianca Baldassarri

    • Northwestern University

  • Christopher M Wolverton

    • Northwestern University

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• Superconductor and Critical Temperature Predictions Using Machine Learning

  ORAL

  March 18, 2022, 9:00 AM – March 18, 2022, 9:12 AM

  Presenters

  • Benjamin W Roter

    • Northwestern University

  Authors

  • Benjamin W Roter

    • Northwestern University

  • Sasa V Dordevic

    • Univ of Akron

  • Nemanja Ninkovic

    • The University of Akron

  View abstract →

• Crystal Diffusion Variational Autoencoder for Periodic Material Generation

  ORAL

  March 18, 2022, 9:12 AM – March 18, 2022, 9:24 AM

  Publication: Arxiv: https://arxiv.org/abs/2110.06197
  Under review at the Tenth International Conference on Learning Representations (ICLR 2022)

  Presenters

  • Tian Xie

    • Massachusetts Institute of Technology

  Authors

  • Tian Xie

    • Massachusetts Institute of Technology

  • Xiang Fu

    • Massachusetts Institute of Technology MI
    • Massachusetts Institute of Technology

  • Octavian Ganea

    • Massachusetts Institute of Technology

  • Regina Barzilay

    • Massachusetts Institute of Technology

  • Tommi S Jaakkola

    • Massachusetts Institute of Technology

  View abstract →

• Predicting elastic properties of crystal structures using rotationally equivariant graph neural networks

  ORAL

  March 18, 2022, 9:24 AM – March 18, 2022, 9:36 AM

  Presenters

  • Teerachote Pakornchote

    • Chula Intelligent and Complex Systems Lab, and Extreme Conditions Physics Research Laboratory and Energy Materials Research Unit, Chulalongkorn University, Thailand

  Authors

  • Teerachote Pakornchote

    • Chula Intelligent and Complex Systems Lab, and Extreme Conditions Physics Research Laboratory and Energy Materials Research Unit, Chulalongkorn University, Thailand

  • Annop Ektarawong

    • Chula Intelligent and Complex Systems Lab, and Extreme Conditions Physics Research Laboratory and Energy Materials Research Unit, Chulalongkorn University, Thailand

  • Thiparat Chotibut

    • Chula Intelligent and Complex Systems Lab, Department of Physics, Chulalongkorn University, Thailand
    • Chula Intelligent and Complex Systems Lab, Department of Physics, Faculty of Science, Chulalongkorn University, Bangkok, Thailand
    • Chula Intelligent and Complex Systems Lab, Department of Physics, Faculty of Science, Chulalongkorn University, Thailand

  View abstract →

• Machine learning to establish zero point energy as a screening parameter for identifying vibrationally stable perovskites

  ORAL

  March 18, 2022, 9:36 AM – March 18, 2022, 9:48 AM

  Publication: Manuscript submitted to Advanced materials, Wiley

  Presenters

  • Krishnaraj Kundavu

    • Indian Institute of Technology, Bombay
    • Indian Institute of Technology Bombay
    • IIT Bombay

  Authors

  • Krishnaraj Kundavu

    • Indian Institute of Technology, Bombay
    • Indian Institute of Technology Bombay
    • IIT Bombay

  • Amrita Bhattacharya

    • Indian Inst of Tech-Bombay

  • Suman Mondal

    • Indian Institute of Technology, Bombay
    • Indian Institute of Technology Bombay

  • Souvik Hui

    • Indian Institute of Technology, Bombay

  • Rushikesh Rathod

    • Indian Institute of Technology, Bombay

  View abstract →