Computational design and discovery of novel materials VII: Machine learning and high throughput computing

Presentations

• Density Functional Theory Calculations on Surface Oxygen Vacancy Formation in Metal Oxides

  ORAL

  March 6, 2020, 11:15 AM – March 6, 2020, 11:27 AM

  Presenters

  • Yoyo Hinuma

    • Chiba Univ

  Authors

  • Yoyo Hinuma

    • Chiba Univ

  • Takashi Toyao

    • Hokkaido University

  • Takashi Kamachi

    • Fukuoka Institute of Technology

  • Zen Maeno

    • Hokkaido University

  • Satoru Takakusagi

    • Hokkaido University

  • Shinya Furukawa

    • Hokkaido University

  • Ichigaku Takigawa

    • RIKEN

  • Ken-ichi Shimizu

    • Hokkaido University

  View abstract →

• Genarris 2.0: A Random Structure Generator for Molecular Crystals

  ORAL

  March 6, 2020, 11:27 AM – March 6, 2020, 11:39 AM

  Presenters

  • Rithwik Tom

    • Carnegie Mellon University

  Authors

  • Rithwik Tom

    • Carnegie Mellon University

  • Tim C Rose

    • Carnegie Mellon University

  • Imanuel Bier

    • Carnegie Mellon University

  • Harriet O'Brien

    • Carnegie Mellon University

  • Alvaro Vazquez-Mayagoitia

    • Argonne Leadership Computing Facility, Argonne National Laboratory
    • Argonne National Lab
    • Computational Science Division, Argonne National Laboratory

  • Noa Marom

    • Carnegie Mellon University
    • Carnegie Mellon Univ

  View abstract →

• Exploring the quantum chemical space of small molecules: QM7-X database

  ORAL

  March 6, 2020, 11:39 AM – March 6, 2020, 11:51 AM

  Presenters

  • Alvaro Vazquez-Mayagoitia

    • Argonne Leadership Computing Facility, Argonne National Laboratory
    • Argonne National Lab
    • Computational Science Division, Argonne National Laboratory

  Authors

  • Johannes Hoja

    • Physics and Materials Science Reasearch Unit, University of Luxembourg

  • Leonardo Medrano Sandonas

    • Physics and Materials Science Reasearch Unit, University of Luxembourg

  • Brian Ernst

    • Department of Chemistry and Chemical Biology, Cornell University
    • Cornell University

  • Alvaro Vazquez-Mayagoitia

    • Argonne Leadership Computing Facility, Argonne National Laboratory
    • Argonne National Lab
    • Computational Science Division, Argonne National Laboratory

  • Robert Distasio

    • Department of Chemistry and Chemical Biology, Cornell University
    • Cornell University

  • Alexandre Tkatchenko

    • Physics and Materials Science Reasearch Unit, University of Luxembourg
    • Physics and Materials Science Research Unit, University of Luxembourg
    • University of Luxembourg
    • University of Luxembourg Limpertsberg

  View abstract →

• Matching Crystal Structures Atom-to-Atom: Applications to Phase Transitions and Interface Structures

  ORAL

  March 6, 2020, 11:51 AM – March 6, 2020, 12:03 PM

  Presenters

  • Felix Therrien

    • Colorado School of Mines

  Authors

  • Felix Therrien

    • Colorado School of Mines

  • Peter Graf

    • National Renewable Energy Laboratory

  • Vladan Stevanovic

    • Colorado School of Mines

  View abstract →

• Predicting <i>h-</i>BCN Geometric Structures Using Clustering and Regression Methods

  ORAL

  March 6, 2020, 12:03 PM – March 6, 2020, 12:15 PM

  Presenters

  • Sonali Joshi

    • Univ of Central Florida

  Authors

  • Sonali Joshi

    • Univ of Central Florida

  • Dave Austin

    • Univ of Central Florida

  • Duy Le

    • Univ of Central Florida
    • Univeristy of Central Florida
    • Department of Physics, University of Central Florida
    • University of Central Florida
    • Physics and Renewable Energy and Chemical Transformations Cluster, University of Central Florida

  • Talat S. Rahman

    • Univ of Central Florida
    • Univeristy of Central Florida
    • Department of Physics, University of Central Florida, Orlando, FL 32816
    • Department of Physics, University of Central Florida
    • Physics, Univ of Central Florida

  View abstract →

• Towards a Crystalline Organic Superconductor Database

  ORAL

  March 6, 2020, 12:15 PM – March 6, 2020, 12:27 PM

  Presenters

  • Owen Ganter

    • Clark University

  Authors

  • Owen Ganter

    • Clark University

  • Charles C Agosta

    • Clark University
    • Physics, Clark University

  View abstract →

• Accelerated enumeration of derivative structures using zero-suppressed binary decision diagram

  ORAL

  March 6, 2020, 12:27 PM – March 6, 2020, 12:39 PM

  Presenters

  • Kohei Shinohara

    • Kyoto Univ

  Authors

  • Kohei Shinohara

    • Kyoto Univ

  • Atsuto Seko

    • Kyoto Univ

  • Takashi Horiyama

    • Hokkaido Univ

  • Masakazu Ishihata

    • NTT Communication Science Laboratories

  • Junya Honda

    • The Univ of Tokyo

  • Isao Tanaka

    • Kyoto Univ

  View abstract →

• Multifidelity Learning and Statistical Analysis of Material Properties

  ORAL

  March 6, 2020, 12:39 PM – March 6, 2020, 12:51 PM

  Presenters

  • Abhijith Gopakumar

    • Northwestern University

  Authors

  • Abhijith Gopakumar

    • Northwestern University

  • Mohan Liu

    • Northwestern University

  • Ramamurthy Ramprasad

    • Georgia Institute of Technology
    • School of Materials Science and Engineering, Georgia Institute of Technology
    • Department of Material Science and Technology, Georgia Tech
    • Materials Science and Engineering, Georgia Institute of Technology

  • Christopher Mark Wolverton

    • Northwestern University

  View abstract →

• Symbolic Regression in Materials Science

  ORAL

  March 6, 2020, 12:51 PM – March 6, 2020, 1:03 PM

  Presenters

  • Yiqun Wang

    • Northwestern University

  Authors

  • Yiqun Wang

    • Northwestern University

  • James Rondinelli

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

  View abstract →

• DFT-45B---a fertile soil (data) for your seeds (machine learning algorithms)

  ORAL

  March 6, 2020, 1:03 PM – March 6, 2020, 1:15 PM

  Presenters

  • Chandramouli Nyshadham

    • Kebotix, Inc., Cambridge, MA 02139, USA.
    • Brigham Young Univ - Provo

  Authors

  • Chandramouli Nyshadham

    • Kebotix, Inc., Cambridge, MA 02139, USA.
    • Brigham Young Univ - Provo

  • Christoph Kreisbeck

    • Kebotix, Inc., Cambridge, MA 02139, USA.

  • Gus Hart

    • Brigham Young Univ - Provo
    • Physics and Astronomy, Brigham Young University
    • Department of Physics and Astronomy, Brigham Young University

  View abstract →

• Bayesian Machine Learning in Metamaterial Design: Fragile Becomes Supercompressible

  ORAL

  March 6, 2020, 1:15 PM – March 6, 2020, 1:27 PM

  Presenters

  • Miguel Bessa

    • Delft University of Technology

  Authors

  • Miguel Bessa

    • Delft University of Technology

  • Piotr Glowacki

    • Delft University of Technology

  • Michael Houlder

    • Delft University of Technology

  View abstract →

• A roadmap for machine learning in alloy modeling

  ORAL

  March 6, 2020, 1:27 PM – March 6, 2020, 1:39 PM

  Presenters

  • Gus Hart

    • Brigham Young Univ - Provo
    • Physics and Astronomy, Brigham Young University
    • Department of Physics and Astronomy, Brigham Young University

  Authors

  • Gus Hart

    • Brigham Young Univ - Provo
    • Physics and Astronomy, Brigham Young University
    • Department of Physics and Astronomy, Brigham Young University

  • Tim Mueller

    • John Hopkins University

  • Cormac Toher

    • Duke University

  • Stefano Curtarolo

    • Duke University

  View abstract →

• Leveraging machine learning to determine nanoscale structures from theory and experiments

  ORAL

  March 6, 2020, 1:39 PM – March 6, 2020, 1:51 PM

  Presenters

  • Maria Chan

    • Argonne Natl Lab
    • Center for Nanoscale Materials, Argonne National Laboratory

  Authors

  • Venkata Surya Chaitanya Kolluru

    • Argonne Natl Lab

  • Spencer Hills

    • Argonne Natl Lab

  • Eric Schwenker

    • Argonne Natl Lab

  • Nobuya Watanabe

    • Argonne Natl Lab

  • Fatih G Sen

    • Argonne Natl Lab

  • Arun Kumar Mannodi Kanakkithodi

    • Argonne Natl Lab

  • Michael Sternberg

    • Argonne Natl Lab

  • Maria Chan

    • Argonne Natl Lab
    • Center for Nanoscale Materials, Argonne National Laboratory

  View abstract →

• Machine learning for novel and improved inorganic scintillators

  ORAL

  March 6, 2020, 1:51 PM – March 6, 2020, 2:03 PM

  Presenters

  • Anjana Talapatra

    • Los Alamos National Laboratory

  Authors

  • Anjana Talapatra

    • Los Alamos National Laboratory

  • Christopher Stanek

    • Los Alamos National Laboratory
    • Materials Science and Technology Division, Los Alamos National Lab

  • Blas Pedro Uberuaga

    • Los Alamos National Laboratory
    • Materials Science and Technology Division, Los Alamos National Lab

  • Ghanshyam Pilania

    • Los Alamos National Laboratory
    • Materials Science and Technology Division, Los Alamos National Lab

  View abstract →

• Exploring Information Density in Crystalline and Amorphous Configurations using Deep Neural Networks

  ORAL

  March 6, 2020, 2:03 PM – March 6, 2020, 2:15 PM

  Presenters

  • Shyam Dwaraknath

    • Lawrence Berkeley National Laboratory
    • Energy Technologies Area, Lawrence Berkeley National Laboratory

  Authors

  • Shyam Dwaraknath

    • Lawrence Berkeley National Laboratory
    • Energy Technologies Area, Lawrence Berkeley National Laboratory

  • Wissam A Saidi

    • Mechanical Engineering & Materials Science, University of Pittsburg
    • Univ of Pittsburgh
    • Department of Materials Science and Engineering, University of Pittsburgh

  View abstract →