Computational Materials Design - Machine Learning

Presentations

• Extensive deep neural networks for 2d materials

  ORAL

  March 8, 2018, 8:00 AM – March 8, 2018, 8:12 AM

  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

  View abstract →

• What can one learn about material structure given a single first-principles calculation?

  ORAL

  March 8, 2018, 8:12 AM – March 8, 2018, 8:24 AM

  Presenters

  • Sinisa Coh

    • Materials Science and Engineering, Univ of California - Riverside

  Authors

  • Sinisa Coh

    • Materials Science and Engineering, Univ of California - Riverside

  • Nicholas Rajen

    • Materials Science and Engineering, Univ of California - Riverside

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• Utilizing Convolutional Neural Networks to Predict Properties of Inorganic Compounds

  ORAL

  March 8, 2018, 8:24 AM – March 8, 2018, 8:36 AM

  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

  March 8, 2018, 8:36 AM – March 8, 2018, 9:12 AM

  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

  March 8, 2018, 9:12 AM – March 8, 2018, 9:24 AM

  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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• Statistical Learning of Kinetic Monte Carlo Models of Complex Chemistry from Molecular Dynamics

  ORAL

  March 8, 2018, 9:24 AM – March 8, 2018, 9:36 AM

  Presenters

  • Qian Yang

    • Stanford Univ

  Authors

  • Qian Yang

    • Stanford Univ

  • Enze Chen

    • Stanford Univ

  • Muralikrishna Raju

    • Stanford Univ

  • Evan Reed

    • Stanford University
    • Stanford Univ
    • Materials Sciences and Engineering, Stanford

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

  ORAL

  March 8, 2018, 9:36 AM – March 8, 2018, 9:48 AM

  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

  March 8, 2018, 9:48 AM – March 8, 2018, 10:00 AM

  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

  March 8, 2018, 10:00 AM – March 8, 2018, 10:12 AM

  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

  March 8, 2018, 10:12 AM – March 8, 2018, 10:24 AM

  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

  March 8, 2018, 10:24 AM – March 8, 2018, 10:36 AM

  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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• Genetic Algorithms and DFT in the Search for Novel Stable and Metastable Crystal Structures of the Uranium Oxides

  ORAL

  March 8, 2018, 10:36 AM – March 8, 2018, 10:48 AM

  Presenters

  • Ashley Shields

    • Oak Ridge National Laboratory

  Authors

  • Ashley Shields

    • Oak Ridge National Laboratory

  • Andrew Miskowiec

    • Oak Ridge National Lab
    • Oak Ridge National Laboratory

  • Brian Anderson

    • Oak Ridge National Laboratory

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

  ORAL

  March 8, 2018, 10:48 AM – March 8, 2018, 11:00 AM

  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 →