Focus Session: Machine Learning For Materials Discovery

Presentations

• Machine Learning methods in fitting first-principles total energies for substitutionally disordered solid

  ORAL

  March 2, 2015, 2:30 PM – March 2, 2015, 2:42 PM

  Authors

  • Qin Gao

    • Carnegie Mellon University

  • Sanxi Yao

    • Carnegie Mellon University

  • Michael Widom

    • Carnegie Mellon University

  View abstract →

• Phase Transitions of Boron Carbide: Pair Interaction Model of High Carbon Limit

  ORAL

  March 2, 2015, 2:42 PM – March 2, 2015, 2:54 PM

  Authors

  • Sanxi Yao

    • Carnegie Mellon University

  • Michael Widom

    • Carnegie Mellon University

  • William Huhn

    • Duke University

  • Qin Gao

    • Carnegie Mellon University

  View abstract →

• Unsupervised machine learning on atomistic configurations: examples on amorphous defects and energy landscapes

  ORAL

  March 2, 2015, 2:54 PM – March 2, 2015, 3:06 PM

  Authors

  • Ekin Cubuk

    • Harvard University

  • Samuel Schoenholz

    • University of Pennsylvania

  • Andrea Liu

    • University of Pennsylvania

  • Efthimios Kaxiras

    • Department of Physics and School of Engineering and Applied Sciences, Harvard University
    • Harvard University
    • Harvard University Department of Physics and School of Engineering and Applied Sciences
    • Dept. of Physics, Harvard University
    • Department of Physics, Harvard University
    • Physics Department, Harvard University

  View abstract →

• Machine Learning Methods for the Sampling of Chemical Space From First Principles

  COFFEE_KLATCH · Invited

  March 2, 2015, 3:06 PM – March 2, 2015, 3:42 PM

  Authors

  • Raghu Ramakrishnan

    • University of Basel

  View abstract →

• Informatics guided Search for Magnetic Apatites

  ORAL

  March 2, 2015, 3:42 PM – March 2, 2015, 3:54 PM

  Authors

  • Prasanna V. Balachandran

    • Los Alamos National Laboratory

  • Turab Lookman

    • Los Alamos National Laboratory

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• Using Data Mining Algorithms in Solid State Physics

  ORAL

  March 2, 2015, 3:54 PM – March 2, 2015, 4:06 PM

  Authors

  • Troy Lyons

    • Central Michigan University

  • Nicholas Mecholsky

    • VSL/Catholic University of America
    • The Catholic University of America

  • Stefano Curtarolo

    • Duke University
    • Duke University, Durham NC
    • Materials Science, Electrical Engineering, Physics, and Chemistry, Duke University, Durham, North Carolina 27708, USA
    • Duke University, MEMS Department

  • Marco Buongiorno Nardelli

    • University of North Texas
    • Univ of North Texas

  • Marco Fornari

    • Central Michigan University
    • Department of Physics and Science of Advanced Materials Program, Central Michigan University

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• Interplay of Atomic and Electronic Structure in Second Harmonic Generating Nonlinear Optical Materials

  ORAL

  March 2, 2015, 4:06 PM – March 2, 2015, 4:18 PM

  Authors

  • Antonio Cammarata

    • Czech Technical University in Prague

  • James Rondinelli

    • Northwestern University

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• Materials Cartography: Representing and Mining Material Space Using Structural and Electronic Fingerprints

  ORAL

  March 2, 2015, 4:18 PM – March 2, 2015, 4:30 PM

  Authors

  • Corey Oses

    • Duke Univ

  • Olexandr Isayev

    • UNC Chapel Hill

  • Denis Fourches

    • UNC Chapel Hill

  • Eugene Muratov

    • UNC Chapel Hill

  • Kevin Rasch

    • Duke Univ

  • Alexander Tropsha

    • UNC Chapel Hill

  • Stefano Curtarolo

    • Duke University
    • Duke Univ

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• Big Data of Materials Science -- Critical Role of the Descriptor

  ORAL

  March 2, 2015, 4:30 PM – March 2, 2015, 4:42 PM

  Authors

  • Luca M. Ghiringhelli

    • Fritz-Haber-Institut der MPG, Berlin, DE
    • Fritz-Haber-Institut der MPG, Berlin

  • Jan Vybiral

    • Charles University, Prague, CZ

  • Sergey V. Levchenko

    • Fritz-Haber-Institut der MPG, Berlin, DE

  • Claudia Draxl

    • Humboldt-Universit\"{a}t zu Berlin, DE

  • Matthias Scheffler

    • Fritz-Haber-Institut der MPG, Berlin, DE

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• Structure classification of AB solids via machine learning

  ORAL

  March 2, 2015, 4:42 PM – March 2, 2015, 4:54 PM

  Authors

  • J.E. Guberntis

    • Los Alamos National Laboratory

  • G. Pilania

    • Los Alamos National Laboratory

  • T. Lookman

    • Los Alamos National Lab.
    • Los Alamos National Laboratory

  View abstract →

• Study on Electro-polymerization Nano-micro Wiring System Imitating Axonal Growth of Artificial Neurons towards Machine Learning

  ORAL

  March 2, 2015, 4:54 PM – March 2, 2015, 5:06 PM

  Authors

  • Nguyen Tuan Dang

    • Osaka University

  • Megumi Akai-kasada

    • Osaka University

  • Tetsuya Asai

    • Hokkaido University

  • Akira Saito

    • Osaka University

  • Yuji Kuwahara

    • Osaka University

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• Force field development from first principles for materials design

  ORAL

  March 2, 2015, 5:06 PM – March 2, 2015, 5:18 PM

  Authors

  • Maria Chan

    • Argonne National Laboratory

  • Alper Kinaci

    • Argonne National Laboratory

  • Badri Narayanan

    • Argonne National Laboratory

  • Fatih Sen

    • Argonne National Laboratory

  • Stephen Gray

    • Argonne Natl Lab
    • Argonne National Laboratory

  • Michael Davis

    • Argonne National Laboratory

  • Subramanian Sankaranaryanan

    • Argonne National Laboratory

  View abstract →