Computational Discovery and Design of Novel Materials II

Presentations

• Quantum Machine Learning

  COFFEE_KLATCH · Invited

  March 13, 2017, 11:15 AM – March 13, 2017, 11:51 AM

  Authors

  • Anatole von Lilienfeld

    • University of Basel
    • Institute of Physical Chemistry and National Center for Computational Design and Discovery of Novel Materials (MARVEL), University of Basel

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• Quantum-Chemical Insights from Deep Tensor Neural Networks

  ORAL

  March 13, 2017, 11:51 AM – March 13, 2017, 12:03 PM

  Authors

  • Kristof T. Sch\"utt

    • Technische Universit\"at Berlin

  • Farhad Arbabzadah

    • Technische Universit\"at Berlin

  • Stefan Chmiela

    • Technische Universit\"at Berlin

  • Klaus-Robert M\"uller

    • Technische Universit\"at Berlin

  • Alexandre Tkatchenko

    • University of Luxembourg

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• Multifidelity Learning Models for Accurate Bandgap Predictions of Solids

  ORAL

  March 13, 2017, 12:03 PM – March 13, 2017, 12:15 PM

  Authors

  • Turab Lookman

    • Los Alamos National Laboratory
    • Los Alamos Natl Lab

  • Ghanshyam Pilania

    • Los Alamos National Laboratory

  • James E. Gubernatis

    • Los Alamos Natl Lab
    • Theoretical Division, Los Alamos National Laboratory
    • Los Alamos National Laboratory

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• Finding descriptors for material properties from billions of candidates via compressed sensing: accurate prediction of crystal structures and band gaps from only chemical composition

  ORAL

  March 13, 2017, 12:15 PM – March 13, 2017, 12:27 PM

  Authors

  • Runhai Ouyang

    • Fritz Haber Institute of the Max Planck Society

  • Emre Ahmetcik

    • Fritz Haber Institute of the Max Planck Society

  • Luca M. Ghiringhelli

    • Fritz Haber Institute of the Max Planck Society

  • Matthias Scheffler

    • Fritz Haber Institute of the Max Planck Society

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• A machine learning approach for the classification of metallic glasses

  ORAL

  March 13, 2017, 12:27 PM – March 13, 2017, 12:39 PM

  Authors

  • Eric Gossett

    • Mech. Eng. & Mat. Sci., Duke University

  • Eric Perim

    • Mech. Eng. & Mat. Sci., Duke University

  • Cormac Toher

    • Mech. Eng. & Mat. Sci., Duke University

  • Dongwoo Lee

    • Eng. & Appl. Sci., Harvard University

  • Haitao Zhang

    • Eng. & Appl. Sci., Harvard University

  • Jingbei Liu

    • Mech. Eng. & Mat. Sci., Yale University

  • Shaofan Zhao

    • Mech. Eng. & Mat. Sci., Yale University

  • Jan Schroers

    • Mech. Eng. & Mat. Sci., Yale University

  • Joost Vlassak

    • Eng. & Appl. Sci., Harvard University

  • Stefano Curtarolo

    • Mat. Sci., Elec. Eng., Phy. & Chem., Duke University

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• Machine Learning of ABO$_3$ Crystalline Compounds

  ORAL

  March 13, 2017, 12:39 PM – March 13, 2017, 12:51 PM

  Authors

  • James E. Gubernatis

    • Los Alamos Natl Lab
    • Theoretical Division, Los Alamos National Laboratory
    • Los Alamos National Laboratory

  • P. V. Balachandran

    • Theoretical Division, Los Alamos National Laboratory

  • T. Lookman

    • Theoretical Division, Los Alamos National Laboratory

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• Machine learning energies of 2M elpasolite (ABC$_2$D$_6$) crystals

  ORAL

  March 13, 2017, 12:51 PM – March 13, 2017, 1:03 PM

  Authors

  • Felix A. Faber

    • Univ of Basel

  • Alexander Lindmaa

    • Linköping University

  • O. Anatole von Lilienfeld

    • University of Basel

  • Rickard Armiento

    • Linköping University

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• Understanding magnetism in transition-metal multilayer thin-films on MgO(001) by using machine-learning technique

  ORAL

  March 13, 2017, 1:03 PM – March 13, 2017, 1:15 PM

  Authors

  • K. Nakamura

    • Mie University

  • K. Nozaki

    • Mie University

  • K. Hukushima

    • The University of Tokyo

  • H. Kino

    • National Institute for Materials Science

  • T. Akiyama

    • Mie University

  • T. Ito

    • Mie University

  • T. Oguchi

    • ISIR, Osaka University
    • Osaka University

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• Inferring low-dimensional microstructure representations using convolutional neural networks

  ORAL

  March 13, 2017, 1:15 PM – March 13, 2017, 1:27 PM

  Authors

  • Nicholas Lubbers

    • Los Alamos National Laboratory

  • Turab Lookman

    • Los Alamos National Laboratory
    • Los Alamos Natl Lab

  • Kipton Barros

    • Los Alamos National Laboratory

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• Structure prediction for metastable materials: Sn$_{\mathrm{\mathbf{2}}}$\textbf{N}$_{\mathrm{\mathbf{2}}}$

  ORAL

  March 13, 2017, 1:27 PM – March 13, 2017, 1:39 PM

  Authors

  • Stephan Lany

    • Natl Renewable Energy Laboratory
    • National Renewable Energy Laboratory, Golden, CO 80401
    • National Renewable Energy Laboratory, Golden, Colorado 80401

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• Learning phase transitions by confusion

  ORAL

  March 13, 2017, 1:39 PM – March 13, 2017, 1:51 PM

  Authors

  • Evert Van Nieuwenburg

    • ETH Zurich

  • Ye-Hua Liu

    • ETH Zurich

  • Sebastian Huber

    • ETH Zurich

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• Projected Regression Methods for Inverting Fredholm Integrals: Formalism and Application to Analytical Continuation

  ORAL

  March 13, 2017, 1:51 PM – March 13, 2017, 2:03 PM

  Authors

  • Louis-Francois Arsenault

    • Columbia Univ

  • Richard Neuberg

    • Columbia Univ

  • Lauren A. Hannah

    • Columbia Univ

  • Andrew J. Millis

    • Columbia University
    • Columbia University in the City of New York
    • Department of Physics, Columbia University
    • Columbia Univ

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• Ferret: an open-source code for simulating thermodynamical evolution and phase transformations in complex materials systems at mesoscale

  ORAL

  March 13, 2017, 2:03 PM – March 13, 2017, 2:15 PM

  Authors

  • Serge Nakhmanson

    • University of Connecticut, Storrs
    • Univ. of Connecticut
    • University of Connecticut

  • John Mangeri

    • University of Connecticut

  • Krishna Pitike

    • University of Connecticut

  • Lukasz Kuna

    • University of Connecticut

  • Andrea Jokisaari

    • Northwestern University

  • S. Pamir Alpay

    • University of Connecticut

  • Olle Heinonen

    • Argonne National Laboratory

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