AI Materials Design and Discovery III

Presentations

• Capturing and Leveraging Computational and Experimental Data in Materials Physics

  Invited

  March 16, 2021, 9:00 AM – March 16, 2021, 9:36 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, 9:36 AM – March 16, 2021, 9:48 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, 9:48 AM – March 16, 2021, 10:00 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, 10:00 AM – March 16, 2021, 10:12 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, 10:12 AM – March 16, 2021, 10:24 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, 10:24 AM – March 16, 2021, 10:36 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, 10:36 AM – March 16, 2021, 10:48 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, 10:48 AM – March 16, 2021, 11:00 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, 11:00 AM – March 16, 2021, 11:12 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, 11:12 AM – March 16, 2021, 11:24 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, 11:24 AM – March 16, 2021, 11:36 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, 11:36 AM – March 16, 2021, 11:48 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

  View abstract →

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

  ORAL

  March 16, 2021, 11:48 AM – March 16, 2021, 12:00 PM

  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 →