Computational Materials Design - Machine Learning

FOCUS · R12

Presentations

  • Extensive deep neural networks for 2d materials

    ORAL

    –

    Presenters

    • Isaac Tamblyn

      National Research Council of Canada

    Authors

    • Iryna Luchak

      University of British Columbia

    • Kyle Mills

      University of Ontario

    • Kevin Ryczko

      University of Ottawa

    • Adam Domurad

      University of Waterloo

    • Christopher Beeler

      University of Ontario

    • Isaac Tamblyn

      National Research Council of Canada

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  • Utilizing Convolutional Neural Networks to Predict Properties of Inorganic Compounds

    ORAL

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    Presenters

    • Cheol Woo Park

      Materials Science and Engineering, Northwestern Univ

    Authors

    • Cheol Woo Park

      Materials Science and Engineering, Northwestern Univ

    • Christopher Wolverton

      Materials Science and Engineering, Northwestern University, Materials Science & Engineering, Northwestern University, Northwestern Univ, Northwestern University, Materials Science and Engineering, Northwestern Univ, Department of Materials Science and Engineering, Northwestern University

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  • Machine Learning and Materials Discovery

    Invited

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    Presenters

    • Gus Hart

      Brigham Young Univ - Provo, Brigham Young University, Physics and Astronomy, Brigham Young University

    Authors

    • Gus Hart

      Brigham Young Univ - Provo, Brigham Young University, Physics and Astronomy, Brigham Young University

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  • Accelerated Discovery of Quaternary Heusler with High-Throughput Density Functional Theory and Machine Learning

    ORAL

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    Presenters

    • Kyoungdoc Kim

      Northwestern University

    Authors

    • Kyoungdoc Kim

      Northwestern University

    • Logan Ward

      University of Chicago

    • Jiangang He

      Northwestern Univ, Northwestern University

    • Amar Krishna

      Northwestern University

    • Ankit Agrawal

      Northwestern University

    • Peter Voorhees

      Northwestern University, Materials Science and Engineering, Northwestern University, Department of Materials Science and Engineering, Northwestern University

    • Christopher Wolverton

      Materials Science and Engineering, Northwestern University, Materials Science & Engineering, Northwestern University, Northwestern Univ, Northwestern University, Materials Science and Engineering, Northwestern Univ, Department of Materials Science and Engineering, Northwestern University

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  • <i>In Situ</i> Multiobjective Genetic-Algorithm Workflow for Training and Uncertainty Quantification of Reactive Molecular-Dynamics Force Fields

    ORAL

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    Presenters

    • Ankit Mishra

      Mork Family Department of Chemical Engineering and Materials Science, Univ of Southern California

    Authors

    • Ankit Mishra

      Mork Family Department of Chemical Engineering and Materials Science, Univ of Southern California

    • Sungwook Hong

      Univ of Southern California, Mork Family Department of Chemical Engineering and Materials Science, Univ of Southern California, University of Southern California

    • Pankaj Rajak

      Univ of Southern California, University of Southern California, Mork Family Department of Chemical Engineering and Materials Science, Univ of Southern California

    • Chunyang Sheng

      Univ of Southern California, Mork Family Department of Chemical Engineering and Materials Science, Univ of Southern California, University of Southern California

    • Kenichi Nomura

      Mork Family Department of Chemical Engineering and Materials Science, Univ of Southern California

    • Rajiv Kalia

      Univ of Southern California, Physics & Astronomy, University of Southern California, University of Southern California, Mork Family Department of Chemical Engineering and Materials Science, Univ of Southern California, Collaboratory of Advanced Computing and Simulations, Univ of Southern California, Collaboratory for Advanced Computing and Simulations, University of Southern California, Physics, University of Southern California

    • Aiichiro Nakano

      Univ of Southern California, Physics & Astronomy, University of Southern California, University of Southern California, Mork Family Department of Chemical Engineering and Materials Science, Univ of Southern California, Collaboratory of Advanced Computing and Simulations, Univ of Southern California, Physics, University of Southern California

    • Priya Vashishta

      Univ of Southern California, Physics & Astronomy, University of Southern California, University of Southern California, Mork Family Department of Chemical Engineering and Materials Science, Univ of Southern California, Collaboratory of Advanced Computing and Simulations, Univ of Southern California, Collaboratory for Advanced Computing and Simulations, University of Southern California, Physics, University of Southern California

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  • 3D Scattering Transform Representation of Materials: From Molecules to Crystals

    ORAL

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    Presenters

    • Andrew Nguyen

      Brigham Young University, Medic, Nguyen R&D LLC

    Authors

    • Andrew Nguyen

      Brigham Young University, Medic, Nguyen R&D LLC

    • Chandramouli Nyshadham

      Brigham Young University, Physics and Astronomy, Brigham Young University

    • Conrad Rosenbrock

      Brigham Young University, Tracy

    • Gus Hart

      Brigham Young Univ - Provo, Brigham Young University, Physics and Astronomy, Brigham Young University

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  • Determining Nanoscale Structures from Pair Distribution Function and Density Functional Theory via Multi-Objective Optimization

    ORAL

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    Presenters

    • Spencer Hills

      Argonne National Lab, Argonne National Laboratory

    Authors

    • Spencer Hills

      Argonne National Lab, Argonne National Laboratory

    • Fatih Sen

      Argonne National Lab, Argonne National Laboratory

    • Alper Kinaci

      Northwestern University

    • Maria Chan

      Argonne Natl Lab, Argonne National Lab, Argonne National Laboratory

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  • GAtor: A First Principles Genetic Algorithm for Molecular Crystal Structure Prediction

    ORAL

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    Presenters

    • Noa Marom

      Materials Science and Engineering, Carnegie Mellon University, Carnegie Mellon Univ

    Authors

    • Farren Curtis

      Materials Science and Engineering, Carnegie Mellon University

    • Xiayue Li

      Google

    • Timothy Rose

      Materials Science and Engineering, Carnegie Mellon University

    • Alvaro Vazquez-Mayagoitia

      ALCF, Argonne National Laboratory, Argonne Leadership Computing Facility, Argonne National Laboratory

    • Saswata Bhattacharya

      Department of Physics, IIT-Delhi, Physics, Indian Institute of Technology, Delhi

    • Luca Ghiringhelli

      Fritz Haber Institute of the Max Planck Society, Theory, Fritz Haber Institute of the Max Planck Society, Theory , Fritz-Haber Institute, Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin-Dahlem, Germany, Fritz-Haber-Institut der Max-Planck-Gesellschaft, Theory Department, Fritz Haber Institute

    • Noa Marom

      Materials Science and Engineering, Carnegie Mellon University, Carnegie Mellon Univ

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  • Bayesian optimization of layered transition metal dichalcogenide hetero-structures

    ORAL

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    Presenters

    • Pankaj Rajak

      Univ of Southern California, University of Southern California, Mork Family Department of Chemical Engineering and Materials Science, Univ of Southern California

    Authors

    • Pankaj Rajak

      Univ of Southern California, University of Southern California, Mork Family Department of Chemical Engineering and Materials Science, Univ of Southern California

    • Lindsay Bassman

      University of Southern California, Physics, University of Southern California

    • Aiichiro Nakano

      Univ of Southern California, Physics & Astronomy, University of Southern California, University of Southern California, Mork Family Department of Chemical Engineering and Materials Science, Univ of Southern California, Collaboratory of Advanced Computing and Simulations, Univ of Southern California, Physics, University of Southern California

    • Rajiv Kalia

      Univ of Southern California, Physics & Astronomy, University of Southern California, University of Southern California, Mork Family Department of Chemical Engineering and Materials Science, Univ of Southern California, Collaboratory of Advanced Computing and Simulations, Univ of Southern California, Collaboratory for Advanced Computing and Simulations, University of Southern California, Physics, University of Southern California

    • Priya Vashishta

      Univ of Southern California, Physics & Astronomy, University of Southern California, University of Southern California, Mork Family Department of Chemical Engineering and Materials Science, Univ of Southern California, Collaboratory of Advanced Computing and Simulations, Univ of Southern California, Collaboratory for Advanced Computing and Simulations, University of Southern California, Physics, University of Southern California

    • Fei Sha

      University of Southern California

    • David Singh

      Univ of Missouri - Columbia, Physics and Astronomy, Univ of Missouri - Columbia, University of Missouri

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  • Prediction of novel metallic carbon and silicon allotropes using an inverse material design method

    ORAL

    –

    Presenters

    • Ha-Jun Sung

      Korea Adv Inst of Sci & Tech

    Authors

    • Ha-Jun Sung

      Korea Adv Inst of Sci & Tech

    • Sunghyun Kim

      Department of Materials, Imperial College London, Imperial College London

    • Woo Hyun Han

      Department of Physics, Korea Adv Inst of Sci & Tech, Korea Adv Inst of Sci & Tech

    • In-Ho Lee

      Center for Materials Genome, Korea Research Institute of Standards and Science, Korea Research Institute of Standards and Science

    • Kee Joo Chang

      Department of Physics, Korea Adv Inst of Sci & Tech, Korea Adv Inst of Sci & Tech

    View abstract →