AI Materials Design and Discovery II

Presentations

• Machine Learning and Evolutionary Prediction of Superhard B-C-N Compounds

  ORAL

  March 15, 2021, 3:00 PM – March 15, 2021, 3:12 PM

  Presenters

  • Cheng-Chien Chen

    • University of Alabama at Birmingham

  Authors

  • Cheng-Chien Chen

    • University of Alabama at Birmingham

  • Wei-Chih Chen

    • University of Alabama at Birmingham

  • Yogesh Kumar Vohra

    • University of Alabama at Birmingham

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• Using machine learning to optimize optical response of all-dielectric core-shell nanoparticle

  ORAL

  March 15, 2021, 3:12 PM – March 15, 2021, 3:24 PM

  Presenters

  • David J. Hoxie

    • University of Alabama at Birmingham

  Authors

  • David J. Hoxie

    • University of Alabama at Birmingham

  • Purushotham Bangalore

    • University of Alabama at Birmingham

  • Kannatassen Appavoo

    • University of Alabama at Birmingham

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• A Novel Artificial Intelligence Platform Applied to the Generative Design of Polymer Dielectrics

  ORAL

  March 15, 2021, 3:24 PM – March 15, 2021, 3:36 PM

  Presenters

  • Rishi Gurnani

    • Georgia Institute of Technology
    • Georgia Inst of Tech

  Authors

  • Rishi Gurnani

    • Georgia Institute of Technology
    • Georgia Inst of Tech

  • Deepak Kamal

    • Georgia Tech
    • Georgia Institute of Technology
    • Georgia Inst of Tech

  • Huan Tran

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

  • Rampi Ramprasad

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

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• Machine learning the molecular dipole moment with atomic partial charges and atomic dipoles

  ORAL

  March 15, 2021, 3:36 PM – March 15, 2021, 3:48 PM

  Presenters

  • Max Veit

    • Institute of Materials, Swiss Federal Institute of Technology in Lausanne (EPFL), Switzerland

  Authors

  • Max Veit

    • Institute of Materials, Swiss Federal Institute of Technology in Lausanne (EPFL), Switzerland

  • David` Wilkins

    • Queen's University Belfast, Belfast, UK

  • Yang Yang

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

  • Robert Distasio

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

  • Michele Ceriotti

    • Ecole polytechnique federale de Lausanne
    • Ecole Polytechnique Federale de Lausanne
    • Institute of Materials, Swiss Federal Institute of Technology in Lausanne (EPFL), Switzerland
    • École Polytechnique Federale de Lausanne
    • Laboratory of Computational Science and Modeling, Institut des Matériaux, École Polytechnique Fédérale de Lausanne

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• Machine learning as a solution to the electronic structure problem

  ORAL

  March 15, 2021, 3:48 PM – March 15, 2021, 4:00 PM

  Presenters

  • Beatriz Gonzalez

    • School of Materials Science and Engineering, Georgia Institute of Technology

  Authors

  • Beatriz Gonzalez

    • School of Materials Science and Engineering, Georgia Institute of Technology

  • Rampi Ramprasad

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

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• Machine-learning-assisted prediction of the power conversion efficiencies of non-fullerene organic solar cells

  ORAL

  March 15, 2021, 4:00 PM – March 15, 2021, 4:12 PM

  Presenters

  • Yuta Yoshimoto

    • Univ of Tokyo

  Authors

  • Yuta Yoshimoto

    • Univ of Tokyo

  • Chihiro Kamijima

    • Univ of Tokyo

  • Shu Takagi

    • Univ of Tokyo

  • Ikuya Kinefuchi

    • Univ of Tokyo

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• Predicting the Absorption Spectra of Azobenzene Dyes

  ORAL

  March 15, 2021, 4:12 PM – March 15, 2021, 4:24 PM

  Presenters

  • Valentin Stanev

    • University of Maryland, College Park

  Authors

  • Valentin Stanev

    • University of Maryland, College Park

  • Ryota Maehashi

    • Research Division, Nissan Motor Co., Ltd

  • YOSHIMI OHTA

    • Research Division, Nissan Motor Co., Ltd

  • Ichiro Takeuchi

    • University of Maryland, College Park
    • Department of Materials Science, University of Maryland
    • Department of Materials Science and Engineering, University of Maryland

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• A Machine Learned Model for Solid Form Volume Estimation Based on Packing-Accessible Surface and Molecular Topological Fragments

  ORAL

  March 15, 2021, 4:24 PM – March 15, 2021, 4:36 PM

  Presenters

  • Imanuel Bier

    • Carnegie Mellon Univ

  Authors

  • Imanuel Bier

    • Carnegie Mellon Univ

  • Noa Marom

    • Carnegie Mellon Univ

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• Predicting outcomes of catalytic reactions using machine learning

  Invited

  March 15, 2021, 4:36 PM – March 15, 2021, 5:12 PM

  Presenters

  • Trevor Rhone

    • Physics, Harvard University
    • Physics, Rensselaer Polytechnic Institute

  Authors

  • Trevor Rhone

    • Physics, Harvard University
    • Physics, Rensselaer Polytechnic Institute

  • Robert Hoyt

    • Physics, Harvard University

  • Christopher O'Connor

    • Chemistry and Chemical Biology, Harvard University
    • Chemistry, Harvard University

  • Matthew M. Montemore

    • Physics, Harvard University

  • Challa S.S.R. Kumar

    • Chemistry, Harvard University

  • Cynthia Friend

    • Chemistry and Chemical Biology, Harvard University
    • Chemistry, Harvard University

  • Efthimios Kaxiras

    • Harvard University
    • Department of Physics, Harvard University
    • Physics, Harvard University

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• Optical engineering of carbon-based nanowires using machine learning

  ORAL

  March 15, 2021, 5:12 PM – March 15, 2021, 5:24 PM

  Presenters

  • Ethan Shapera

    • Physics, Graz University of Technology

  Authors

  • Ethan Shapera

    • Physics, Graz University of Technology

  • Christoph Heil

    • Graz Univ of Technology
    • Institute of Theoretical and Computational Physics, Graz University of Technology
    • Physics, Graz University of Technology

  • Philipp Braeuninger-Weimer

    • Intellectual Ventures

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• Machine Learning the Long-Time Dynamics of Spin Ice

  ORAL

  March 15, 2021, 5:24 PM – March 15, 2021, 5:36 PM

  Presenters

  • Kyle Sherman

    • Binghamton University

  Authors

  • Kyle Sherman

    • Binghamton University

  • Snigdhansu Chatterjee

    • University of Minneapolis

  • Rejaul Karim

    • University of Minneapolis

  • Kevin Mcilhany

    • United States Naval Academy

  • Olivier Pauluis

    • New York University

  • Dallas Trinkle

    • University of Illinois at Urbana-Champaign

  • Michael Lawler

    • Physics, Cornell University
    • Department of Physics, Applied Physics, and Astronomy, Binghamton University
    • Cornell University
    • Binghamton University

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• Machine-Learning Thermal Properties

  ORAL

  March 15, 2021, 5:36 PM – March 15, 2021, 5:48 PM

  Presenters

  • Dale Gaines II

    • Northwestern University

  Authors

  • Dale Gaines II

    • Northwestern University

  • Yi Xia

    • Northwestern University

  • Christopher Wolverton

    • Northwestern University
    • Materials Science and Engineering, Northwestern University

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