AI Materials Design and Discovery I
FOCUS · A60 · ID: 381698
Presentations
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Network Theory Meets Materials Science
Invited
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Presenters
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Christopher Wolverton
- Northwestern University
- Materials Science and Engineering, Northwestern University
Authors
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Christopher Wolverton
- Northwestern University
- Materials Science and Engineering, Northwestern University
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Neural network – assisted search for active site ensembles in dilute bimetallic nanoparticle catalysts
ORAL
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Presenters
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Nicholas Marcella
- Materials Science and Chemical Engineering, Stony Brook University
- material science and chemical engineering, Stony Brook University
- Stony Brook University
Authors
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Nicholas Marcella
- Materials Science and Chemical Engineering, Stony Brook University
- material science and chemical engineering, Stony Brook University
- Stony Brook University
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Steven Torrisi
- Department of Physics, Harvard University
- Physics, Harvard University
- John A. Paulson School of Engineering and Applied Sciences, Harvard University
- Harvard University
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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
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Boris Kozinsky
- Harvard University
- John A. Paulson School of Engineering and Applied Sciences, Harvard University
- School of Engineering & Applied Sciences, Harvard University
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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
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Presenters
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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
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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
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J. A. Ellis
- Sandia National Laboratories
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Normand Arthur Modine
- Sandia National Laboratories
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J. Adam Stephens
- Sandia National Laboratories
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Aidan Thompson
- Sandia National Laboratories
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Sivasankaran Rajamanickam
- Sandia National Laboratories
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Graph Neural Network for Metal Organic Framework Potential Energy Approximation: Energy Landscape Database and Rigidity
ORAL
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Presenters
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Christopher Owen
- Binghamton University
Authors
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Christopher Owen
- Binghamton University
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Shehtab Zaman
- Binghamton University
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Symmetry incorporated graph convolutional neural networks for solid-state materials
ORAL
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Presenters
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Weiyi Gong
- Physics, Temple University
Authors
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Weiyi Gong
- Physics, Temple University
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Hexin Bai
- Computer Science, Temple University
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Peng Chu
- Computer Science, Temple University
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Haibin Ling
- Computer Science, Stony Brook University
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Qimin Yan
- Temple University
- Physics, Temple University
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CCDCGAN: Inverse design of crystal structures
ORAL
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Presenters
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Teng Long
- Technische Universitat Darmstadt
Authors
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Teng Long
- Technische Universitat Darmstadt
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Nuno Fortunato
- Institute of Materials Science, Technische Universitat Darmstadt
- Technische Universitat Darmstadt
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Yixuan Zhang
- Technische Universitat Darmstadt
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Chen Shen
- Institute of Materials Science, Technische Universitat Darmstadt
- Technische Universitat Darmstadt
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Oliver Gutfleisch
- Technische Universitat Darmstadt
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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
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Presenters
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Alexander Veremyev
- 1Department of Industrial Engineering and Management Systems, University of Central Florida
Authors
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Alexander Veremyev
- 1Department of Industrial Engineering and Management Systems, University of Central Florida
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Laalitha Liyanage
- University of North Texas
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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
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Vladimir Boginski
- 1Department of Industrial Engineering and Management Systems, University of Central Florida
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Stefano Curtarolo
- Mechanical Engineering and Materials Science, Duke University
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Sergiy Butenko
- Department of Industrial and Systems Engineering, Texas A&M University
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Marco Buongiorno Nardelli
- Physics, University of North Texas, Denton, TX, USA
- University of North Texas
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Uncovering the Relationship Between Thermal Conductivity and Anharmonicity with Symbolic Regression
ORAL
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Presenters
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Thomas Alexander Reichmanis Purcell
- NOMAD Laboratory, Fritz Haber Institute of the Max Planck Society
- Fritz Haber Institute
- Fritz-Haber Institute
Authors
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Thomas Alexander Reichmanis Purcell
- NOMAD Laboratory, Fritz Haber Institute of the Max Planck Society
- Fritz Haber Institute
- Fritz-Haber Institute
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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
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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
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Christian Carbogno
- NOMAD Laboratory, Fritz Haber Institute of the Max Planck Society
- Fritz-Haber Institute
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Enhanced Machine Learning Models for Structure-Property Mapping with Principal Covariates Regression
ORAL
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Presenters
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Rose K. Cersonsky
- Ecole Polytechnique Federale de Lausanne
Authors
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Rose K. Cersonsky
- Ecole Polytechnique Federale de Lausanne
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Benjamin A. Helfrecht
- Ecole Polytechnique Federale de Lausanne
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Guillaume Fraux
- Ecole Polytechnique Federale de Lausanne
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Edgar Engel
- Trinity College, University of Cambridge
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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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Graph Neural Network for Metal-Organic Framework Potential Energy Approximation
ORAL
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Presenters
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Shehtab Zaman
- Binghamton University
Authors
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Shehtab Zaman
- Binghamton University
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Christopher Owen
- Binghamton University
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Kenneth Chiu
- Binghamton University
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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
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Presenters
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Kevin Phillips
- Binghamton University
Authors
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Kevin Phillips
- Binghamton University
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Shehtab Zaman
- Binghamton University
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Kenneth Chiu
- Binghamton University
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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
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Presenters
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Jacob Barkovitch
- Binghamton University
Authors
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Jacob Barkovitch
- Binghamton University
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Musen Zhou
- University of California, Riverside
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Shehtab Zaman
- Binghamton University
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Kenneth Chiu
- Binghamton University
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Michael Lawler
- Physics, Cornell University
- Department of Physics, Applied Physics, and Astronomy, Binghamton University
- Cornell University
- Binghamton University
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Jianzhong Wu
- University of California, Riverside
- Chemical Engineering, University of California
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Generating Multiscale Amorphous Molecular Structures Using Deep Learning: A Study in 2D
ORAL
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Presenters
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Lena Simine
- McGill Univ
Authors
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Lena Simine
- McGill Univ
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Michael Kilgour
- McGill Univ
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Nicolas Gastellu
- McGill Univ
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David Yu-Tung Hui
- Montreal Institute for Learning Algorithms
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Yoshua Bengio
- Montreal Institute for Learning Algorithms
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