AI Materials Design and Discovery III

Presentations

• Capturing and Leveraging Computational and Experimental Data in Materials Physics

  Invited

  March 16, 2021, 8:00 AM – March 16, 2021, 8:36 AM

  Presenters

  • Maria Chan

    • Argonne National Laboratory
    • Center for Nanoscale Materials, Argonne National Laboratory
    • Materials Research Center, Northwestern University

  Authors

  • Maria Chan

    • Argonne National Laboratory
    • Center for Nanoscale Materials, Argonne National Laboratory
    • Materials Research Center, Northwestern University

  View abstract →

• Physics-Informed Data-Driven Approach for Optimizing Electrocaloric Cooling

  ORAL

  March 16, 2021, 8:36 AM – March 16, 2021, 8:48 AM

  Presenters

  • Jie Gong

    • Carnegie Mellon Univ
    • Mechanical Engineering, Carnegie Mellon University

  Authors

  • Jie Gong

    • Carnegie Mellon Univ
    • Mechanical Engineering, Carnegie Mellon University

  • Rohan Mehta

    • Carnegie Mellon Univ

  • Alan McGaughey

    • Carnegie Mellon Univ
    • Mechanical Engineering, Carnegie Mellon University

  View abstract →

• First-Principles Prediction of Substrate Induced Changes in Layered Nanomaterials via Physics-Based Machine Learning

  ORAL

  March 16, 2021, 8:48 AM – March 16, 2021, 9:00 AM

  Presenters

  • Artem Pimachev

    • University of Colorado, Boulder

  Authors

  • Sanghamitra Neogi

    • University of Colorado, Boulder

  • Artem Pimachev

    • University of Colorado, Boulder

  View abstract →

• Featureless adaptive optimization accelerates functional electronic materials design

  ORAL

  March 16, 2021, 9:00 AM – March 16, 2021, 9:12 AM

  Presenters

  • Yiqun Wang

    • Northwestern University

  Authors

  • Yiqun Wang

    • Northwestern University

  • James M Rondinelli

    • Northwestern University
    • McCormick School of Engineering, Department of Materials Science and Engineering, Northwestern University
    • Department of Materials Science and Engineering, Northwestern University

  View abstract →

• Benchmarking Coordination Number Prediction Algorithms on Inorganic Crystal Structures

  ORAL

  March 16, 2021, 9:12 AM – March 16, 2021, 9:24 AM

  Presenters

  • Hillary Pan

    • Energy Technologies Area, Lawrence Berkeley National Laboratory

  Authors

  • Hillary Pan

    • Energy Technologies Area, Lawrence Berkeley National Laboratory

  • Alex Ganose

    • Energy Technologies Area, Lawrence Berkeley National Laboratory

  • Matthew Horton

    • Materials Science & Engineering, University of California, Berkeley

  • Muratahan Aykol

    • Toyota Research Institute
    • Energy Technologies Area, Lawrence Berkeley National Laboratory

  • Kristin Persson

    • Materials Science & Engineering, University of California, Berkeley
    • Lawrence Berkeley National Laboratory

  • Nils E.R. Zimmermann

    • Energy Technologies Area, Lawrence Berkeley National Laboratory

  • Anubhav Jain

    • Energy Technologies Area, Lawrence Berkeley National Laboratory

  View abstract →

• Prediction of atomization energies using entropic data representation and machine learning

  ORAL

  March 16, 2021, 9:24 AM – March 16, 2021, 9:36 AM

  Presenters

  • Michael De La Rosa

    • University of Texas at El Paso

  Authors

  • Michael De La Rosa

    • University of Texas at El Paso

  • Jorge Munoz

    • University of Texas at El Paso
    • Physics, University of Texas at El Paso

  View abstract →

• Highly Accurate Machine Learning Point Group Classifier for Crystals

  ORAL

  March 16, 2021, 9:36 AM – March 16, 2021, 9:48 AM

  Presenters

  • Abdulmohsen Alsaui

    • King Fahd Univ KFUPM

  Authors

  • Abdulmohsen Alsaui

    • King Fahd Univ KFUPM

  • Saad Alqahtani

    • King Fahd Univ KFUPM

  • Faisal Mumtaz

    • Hamad Bin Khalifa University

  • Ibrahim Alsayoud

    • King Fahd Univ KFUPM

  • Mohammed Al Ghadeer

    • King Fahd Univ KFUPM

  • Ali Muqaibel

    • King Fahd Univ KFUPM

  • Sergey Rashkeev

    • Hamad Bin Khalifa University

  • Ahmer Baloch

    • Hamad Bin Khalifa University

  • Fahhad Alharbi

    • King Fahd Univ KFUPM

  View abstract →

• CRYSPNet: Machine Learning Tool for Crystal Structure Predictions

  ORAL

  March 16, 2021, 9:48 AM – March 16, 2021, 10:00 AM

  Presenters

  • haotong liang

    • University of Maryland, College Park

  Authors

  • haotong liang

    • University of Maryland, College Park

  • Valentin Stanev

    • University of Maryland, College Park

  • Aaron Kusne

    • National Institute of Standards and Technology
    • University of Maryland, College Park

  • Ichiro Takeuchi

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

  View abstract →

• Machine learning materials properties for small datasets

  ORAL

  March 16, 2021, 10:00 AM – March 16, 2021, 10:12 AM

  Presenters

  • Pierre-Paul De Breuck

    • Universite catholique de Louvain

  Authors

  • Pierre-Paul De Breuck

    • Universite catholique de Louvain

  • Geoffroy Hautier

    • Universite catholique de Louvain

  • Gian-Marco Rignanese

    • Universite catholique de Louvain

  View abstract →

• Identifying "materials genes" by symbolic regression: The hierarchical SISSO approach

  ORAL

  March 16, 2021, 10:12 AM – March 16, 2021, 10:24 AM

  Presenters

  • Lucas Foppa

    • Fritz Haber Institute

  Authors

  • Lucas Foppa

    • Fritz Haber Institute

  • Thomas Alexander Reichmanis Purcell

    • NOMAD Laboratory, Fritz Haber Institute of the Max Planck Society
    • Fritz Haber Institute
    • Fritz-Haber Institute

  • Sergey V. Levchenko

    • Skoltech

  • Matthias Scheffler

    • NOMAD Laboratory, Fritz Haber Institute of the Max Planck Society, Berlin
    • NOMAD Laboratory, Fritz Haber Institute of the Max Planck Society
    • Fritz-Haber-Institut der MPG, 14195 Berlin, DE
    • Fritz-Haber-Institut der Max-Planck-Gesellschaft
    • Fritz Haber Institute
    • Fritz Haber Institute Berlin
    • Fritz Haber Institute of the Max Planck Society, Berlin, Germany
    • Fritz-Haber Institute

  • Luca M. Ghiringhelli

    • NOMAD Laboratory, Fritz Haber Institute of the Max Planck Society, Berlin
    • NOMAD Laboratory, Fritz Haber Institute of the Max Planck Society
    • NOMAD Laboratory, Fritz-Haber Institute of Max-Planck Society
    • Fritz-Haber-Institut der Max-Planck-Gesellschaft
    • Fritz Haber Institute
    • Fritz-Haber Institute

  View abstract →

• A massive dataset of synthesis-friendly hypothetical polymers

  ORAL

  March 16, 2021, 10:24 AM – March 16, 2021, 10:36 AM

  Presenters

  • Arunkumar Rajan

    • Georgia Institute of Technology

  Authors

  • Arunkumar Rajan

    • Georgia Institute of Technology

  • Chiho Kim

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

  • Christopher Kuenneth

    • Georgia Institute of Technology

  • Deepak Kamal

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

  • Rishi Gurnani

    • Georgia Institute of Technology
    • Georgia Inst of Tech

  • Rohit Batra

    • 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

  View abstract →

• Bayesian Optimization Approach for Discovery of High-Capacity Small-Molecule Adsorption in Metal-Organic Frameworks

  ORAL

  March 16, 2021, 10:36 AM – March 16, 2021, 10:48 AM

  Presenters

  • Eric Taw

    • Chemical Engineering, University of California, Berkeley, and Materials Sciences Division, Lawrence Berkeley National Laboratory

  Authors

  • Eric Taw

    • Chemical Engineering, University of California, Berkeley, and Materials Sciences Division, Lawrence Berkeley National Laboratory

  • Jeffrey Neaton

    • Lawrence Berkeley National Laboratory
    • Physics, University of California at Berkeley
    • Physics, University of California, Berkeley
    • University of California, Berkeley; Lawrence Berkeley National Lab; Kavli Energy NanoScience Institute at Berkeley
    • Department of Physics, University of California Berkeley
    • University of California, Berkeley
    • Physics, University of California, Berkeley, and Materials Sciences Division, Lawrence Berkeley National Laboratory
    • Molecular Foundry, Lawrence Berkeley National Laboratory
    • University of California Berkeley

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• Data-driven studies of the magnetic anisotropy of two-dimensional magnetic materials

  ORAL

  March 16, 2021, 10:48 AM – March 16, 2021, 11:00 AM

  Presenters

  • Trevor Rhone

    • Physics, Harvard University
    • Physics, Rensselaer Polytechnic Institute

  Authors

  • Yiqi Xie

    • Physics, Harvard University

  • Trevor Rhone

    • Physics, Harvard University
    • Physics, Rensselaer Polytechnic Institute

  • Georgios Tritsaris

    • Physics, Harvard University
    • School of Engineering and Applied Sciences, Harvard University

  • Oscar Grånäs

    • Uppsala University
    • Physics, Uppsala University

  • Efthimios Kaxiras

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

  View abstract →