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

Presentations

• New tools for detecting strong correlation in automated transition metal complex screening

  Invited

  March 6, 2020, 8:00 AM – March 6, 2020, 8:36 AM

  Presenters

  • Fang Liu

    • Massachusetts Institute of Technology MIT

  Authors

  • Fang Liu

    • Massachusetts Institute of Technology MIT

  • Chenru Duan

    • Massachusetts Institute of Technology MIT

  • Heather J Kulik

    • Massachusetts Institute of Technology MIT

  View abstract →

• High-throughput Design of Lead-free Organic-inorganic Lead Halide Semiconductors Beyond Perovskites

  ORAL

  March 6, 2020, 8:36 AM – March 6, 2020, 8:48 AM

  Presenters

  • Kesong Yang

    • University of California, San Diego

  Authors

  • Kesong Yang

    • University of California, San Diego

  • Yuheng Li

    • University of California, San Diego

  View abstract →

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

  ORAL

  March 6, 2020, 8:48 AM – March 6, 2020, 9:00 AM

  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 →

• Computational discovery of semiconducting high-entropy chalcogenide alloys

  ORAL

  March 6, 2020, 9:00 AM – March 6, 2020, 9:12 AM

  Presenters

  • Zihao Deng

    • Univ of Michigan - Ann Arbor

  Authors

  • Zihao Deng

    • Univ of Michigan - Ann Arbor

  • Logan Williams

    • Univ of Michigan - Ann Arbor

  • Guangsha Shi

    • Univ of Michigan - Ann Arbor

  • Emmanouil Kioupakis

    • Univ of Michigan - Ann Arbor
    • University of Michigan

  View abstract →

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

  ORAL

  March 6, 2020, 9:12 AM – March 6, 2020, 9:24 AM

  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

  View abstract →

• Machine Learning Accelerated Discovery of Mixed Anion Materials

  ORAL

  March 6, 2020, 9:24 AM – March 6, 2020, 9:36 AM

  Presenters

  • Jiahong Shen

    • Northwestern University

  Authors

  • Jiahong Shen

    • Northwestern University

  • Cheol Woo Park

    • Northwestern University

  • Jiangang He

    • Northwestern University

  • Christopher Mark Wolverton

    • Northwestern University

  View abstract →

• High-throughput Computational Study of Double Perovskite Oxides

  ORAL

  March 6, 2020, 9:36 AM – March 6, 2020, 9:48 AM

  Presenters

  • Jiangang He

    • Northwestern University

  Authors

  • Jiangang He

    • Northwestern University

  • Christopher Mark Wolverton

    • Northwestern University

  View abstract →

• Automated phase mapping of high throughput X-ray diffraction data

  ORAL

  March 6, 2020, 9:48 AM – March 6, 2020, 10:00 AM

  Presenters

  • Yizhou Zhu

    • Northwestern University

  Authors

  • Yizhou Zhu

    • Northwestern University

  • Christopher Mark Wolverton

    • Northwestern University

  View abstract →

• High-throughput Exploration of Ternary Electrides

  ORAL

  March 6, 2020, 10:00 AM – March 6, 2020, 10:12 AM

  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 →

• High-throughput screening and classification of layered di-metal chalcogenides

  ORAL

  March 6, 2020, 10:12 AM – March 6, 2020, 10:24 AM

  Presenters

  • Jinchen Wei

    • East China Normal University

  Authors

  • Jinchen Wei

    • East China Normal University

  • Chao Wang

    • East China Normal University

  • Tao Zhang

    • East China Normal University

  • Chenmin Dai

    • East China Normal University

  • Shiyou Chen

    • East China Normal University

  View abstract →

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

  ORAL

  March 6, 2020, 10:24 AM – March 6, 2020, 10:36 AM

  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

  View abstract →

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

  ORAL

  March 6, 2020, 10:36 AM – March 6, 2020, 10:48 AM

  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

  View abstract →

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

  ORAL

  March 6, 2020, 10:48 AM – March 6, 2020, 11:00 AM

  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 →