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AI Materials Design and Discovery I

FOCUS · A60 · ID: 381698

Presentations

  • Network Theory Meets Materials Science

    Invited

    –

    Presenters

    • Christopher Wolverton

      Northwestern University, Materials Science and Engineering, Northwestern University

    Authors

    • Christopher Wolverton

      Northwestern University, Materials Science and Engineering, Northwestern University

    View abstract →

  • Neural network – assisted search for active site ensembles in dilute bimetallic nanoparticle catalysts

    ORAL

    –

    Presenters

    • Nicholas Marcella

      Materials Science and Chemical Engineering, Stony Brook University, material science and chemical engineering, Stony Brook University, Stony Brook University

    Authors

    • Nicholas Marcella

      Materials Science and Chemical Engineering, Stony Brook University, material science and chemical engineering, Stony Brook University, Stony Brook University

    • Steven Torrisi

      Department of Physics, Harvard University, Physics, Harvard University, John A. Paulson School of Engineering and Applied Sciences, Harvard University, Harvard University

    • Jin Soo Lim

      Chemistry and Chemical Biology, Harvard University, Chemistry & Chemical Biology, Harvard University, John A. Paulson School of Engineering and Applied Sciences, Harvard University, Harvard University

    • Boris Kozinsky

      Harvard University, John A. Paulson School of Engineering and Applied Sciences, Harvard University, School of Engineering & Applied Sciences, Harvard University

    • Anatoly Frenkel

      Materials Science and Chemical Engineering, Stony Brook University, Stony Brook University

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  • Accelerating Finite-Temperature Kohn-Sham Density Functional Theory with Deep Neural Networks

    ORAL

    –

    Presenters

    • Attila Cangi

      CASUS, Helmholtz Zentrum Dresden-Rossendorf, Center for Advanced Systems Understanding (CASUS), Helmholtz Zentrum Dresden-Rossendorf, Center for Advanced Systems Understanding (CASUS), Helmholtz Zentrum Dresden-Rossendorf

    Authors

    • Attila Cangi

      CASUS, Helmholtz Zentrum Dresden-Rossendorf, Center for Advanced Systems Understanding (CASUS), Helmholtz Zentrum Dresden-Rossendorf, Center for Advanced Systems Understanding (CASUS), Helmholtz Zentrum Dresden-Rossendorf

    • J. A. Ellis

      Sandia National Laboratories

    • Normand Arthur Modine

      Sandia National Laboratories

    • J. Adam Stephens

      Sandia National Laboratories

    • Aidan Thompson

      Sandia National Laboratories

    • Sivasankaran Rajamanickam

      Sandia National Laboratories

    View abstract →

  • CCDCGAN: Inverse design of crystal structures

    ORAL

    –

    Presenters

    • Teng Long

      Technische Universitat Darmstadt

    Authors

    • Teng Long

      Technische Universitat Darmstadt

    • Nuno Fortunato

      Institute of Materials Science, Technische Universitat Darmstadt, Technische Universitat Darmstadt

    • Yixuan Zhang

      Technische Universitat Darmstadt

    • Chen Shen

      Institute of Materials Science, Technische Universitat Darmstadt, Technische Universitat Darmstadt

    • Oliver Gutfleisch

      Technische Universitat Darmstadt

    • Hongbin Zhang

      Institute of Materials Science, Technische Universitat Darmstadt, Department of Materials and Earth Sciences, Theory of Magnetic Materials, Technical University of Darmstadt, Darmstadt, Germany, Technische Universitat Darmstadt

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  • Network-based representation and analysis of materials space

    ORAL

    –

    Presenters

    • Alexander Veremyev

      1Department of Industrial Engineering and Management Systems, University of Central Florida

    Authors

    • Alexander Veremyev

      1Department of Industrial Engineering and Management Systems, University of Central Florida

    • Laalitha Liyanage

      University of North Texas

    • Marco Fornari

      Physics, Department of Physics and Science of Advanced Materials Program, Central Michigan University, Mt. Pleasant, MI, USA, Physics, Central Michigan Univ, Physics and Astronomy, Central Michigan University, Physics, Central Michigan University

    • Vladimir Boginski

      1Department of Industrial Engineering and Management Systems, University of Central Florida

    • Stefano Curtarolo

      Mechanical Engineering and Materials Science, Duke University

    • Sergiy Butenko

      Department of Industrial and Systems Engineering, Texas A&M University

    • Marco Buongiorno Nardelli

      Physics, University of North Texas, Denton, TX, USA, University of North Texas

    View abstract →

  • Uncovering the Relationship Between Thermal Conductivity and Anharmonicity with Symbolic Regression

    ORAL

    –

    Presenters

    • Thomas Alexander Reichmanis Purcell

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

    Authors

    • Thomas Alexander Reichmanis Purcell

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

    • 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

    • Christian Carbogno

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

    View abstract →

  • Enhanced Machine Learning Models for Structure-Property Mapping with Principal Covariates Regression

    ORAL

    –

    Presenters

    • Rose K. Cersonsky

      Ecole Polytechnique Federale de Lausanne

    Authors

    • Rose K. Cersonsky

      Ecole Polytechnique Federale de Lausanne

    • Benjamin A. Helfrecht

      Ecole Polytechnique Federale de Lausanne

    • Guillaume Fraux

      Ecole Polytechnique Federale de Lausanne

    • Edgar Engel

      Trinity College, University of Cambridge

    • 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

    View abstract →

  • Graph Neural Network for Metal-Organic Framework Potential Energy Approximation

    ORAL

    –

    Presenters

    • Shehtab Zaman

      Binghamton University

    Authors

    • Shehtab Zaman

      Binghamton University

    • Christopher Owen

      Binghamton University

    • Kenneth Chiu

      Binghamton University

    • Michael Lawler

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

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  • Towards Inverse Design of Metal-Organic Frameworks to Maximize Hydrogen Storage using Deep Learning

    ORAL

    –

    Presenters

    • Kevin Phillips

      Binghamton University

    Authors

    • Kevin Phillips

      Binghamton University

    • Shehtab Zaman

      Binghamton University

    • Kenneth Chiu

      Binghamton University

    • Michael Lawler

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

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  • Predicting geometric properties of metal-organic frameworks by fusing 3D and graph convolutional neural networks

    ORAL

    –

    Presenters

    • Jacob Barkovitch

      Binghamton University

    Authors

    • Jacob Barkovitch

      Binghamton University

    • Musen Zhou

      University of California, Riverside

    • Shehtab Zaman

      Binghamton University

    • Kenneth Chiu

      Binghamton University

    • Michael Lawler

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

    • Jianzhong Wu

      University of California, Riverside, Chemical Engineering, University of California

    View abstract →