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Computational Design and Discovery of Novel Materials VI: Machine Learning and High Throughput Computing

FOCUS · W43 · ID: 354451

Presentations

  • Perovskite Genomics: Optimizing the performance of large sets of perovskite materials with atomistic simulations

    ORAL

    –

    Presenters

    • Gianaurelio Cuniberti

      Chair Materials Science and Nanotechnology, TU Dresden

    Authors

    • Gianaurelio Cuniberti

      Chair Materials Science and Nanotechnology, TU Dresden

    • Hagen Eckert

      Chair Materials Science and Nanotechnology, TU Dresden

    • Florian Pump

      Chair Materials Science and Nanotechnology, TU Dresden

    • Josua Vieten

      Institute of Solar Research, German Aerospace Center (DLR)

    • Martin Roeb

      Institute of Solar Research, German Aerospace Center (DLR)

    • Christian Sattler

      Institute of Solar Research, German Aerospace Center (DLR)

    View abstract →

  • High-throughput discovery of metal-organic frameworks for cooperative CO2 adsorption

    ORAL

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    Presenters

    • Eric Taw

      Chemical Engineering, University of California, Berkeley

    Authors

    • Eric Taw

      Chemical Engineering, University of California, Berkeley

    • Jeffrey R Long

      Chemistry, University of California, Berkeley, University of California, Berkeley, Lawrence Berkeley National Laboratory

    • Jeffrey B Neaton

      Lawrence Berkeley National Laboratory, Physics, UC Berkeley, Kavli Energy Nanoscience Institute at Berkeley, Physics, University of California, Berkeley, Department of Physics, University of California, Berkeley, University of California, Berkeley; Molecular Foundry, Lawrence Berkeley National Laboratory; Kavli Energy Nanosciences Institute at Berkeley, University of California, Berkeley, Lawrence Berkeley National Lab

    • Maciej Haranczyk

      IMDEA Institute

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  • High-throughput Exploration of Ternary Electrides

    ORAL

    –

    Presenters

    • John Lasseter

      Center for Basic and Applied Sciences, Middle Tennessee State University, Murfreesboro TN 37132, U.S.A.

    Authors

    • John Lasseter

      Center for Basic and Applied Sciences, Middle Tennessee State University, Murfreesboro TN 37132, U.S.A.

    • Mina Yoon

      Center for Nanophase Materials Science, Oak Ridge National Laboratory, Oak Ridge, TN 37831, U.S.A., Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, CNMS, Oak Ridge National Lab, Oak Ridge National Lab

    View abstract →

  • Effect of a Parameter in a Descriptor on the Efficiency of a Crystal Structure Search Using Bayesian Optimization

    ORAL

    –

    Presenters

    • Nobuya Sato

      National Institute of Advanced Industrial Science and Technology

    Authors

    • Nobuya Sato

      National Institute of Advanced Industrial Science and Technology

    • Tomoki Yamashita

      National Institute for Materials Science

    • Tamio Oguchi

      Osaka University, Institute of Scientific and Industrial Research Osaka University

    • Koji Hukushima

      The University of Tokyo

    • Takashi Miyake

      National Institute of Advanced Industrial Science and Technology, AIST

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  • An active-learning framework for the discovery of new crystalline materials

    ORAL

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    Presenters

    • Kirsten Winther

      Chemical Engineering, Stanford University

    Authors

    • Kirsten Winther

      Chemical Engineering, Stanford University

    • Raul Flores

      Chemical Engineering, Stanford University

    • Christopher Paolucci

      Chemical Engineering, University of Virginia

    • Ankit Jain

      Mechanical Engineering, IIT Bombay

    • Michal Bajdich

      SUNCAT, SLAC National Accelerator Laboratory, SLAC - Natl Accelerator Lab

    • Thomas bligaard

      Department of Energy, Technical University of Denmark

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  • Unraveling nanoscale features controlling the diffusion of multi-component alloys through machine learning methods

    ORAL

    –

    Presenters

    • S. Mohadeseh Taheri-Mousavi

      Massachusetts Institute of Technology MIT

    Authors

    • S. Mohadeseh Taheri-Mousavi

      Massachusetts Institute of Technology MIT

    • S. Sina Moeini-Ardakani

      Massachusetts Institute of Technology MIT

    • Ryan W. Penny

      Massachusetts Institute of Technology MIT

    • Ju Li

      Massachusetts Institute of Technology MIT

    • John Hart

      Massachusetts Institute of Technology MIT, Mechanical Engineering, Massachusetts Institute of Technology

    View abstract →