Computational Materials Design and Discovery -- Machine Learning

Presentations

• Physics-Based Machine Learning Models for Discovery of Novel Scintillator Chemistries

  ORAL

  March 5, 2019, 8:00 AM – March 5, 2019, 8:12 AM

  Presenters

  • Ghanshyam Pilania

    • Los Alamos National Lab
    • Los Alamos National Laboratory

  Authors

  • Ghanshyam Pilania

    • Los Alamos National Lab
    • Los Alamos National Laboratory

  • Christopher R. Stanek

    • Los Alamos National Laboratory

  • Blas Pedro Uberuaga

    • Materials Science and Technology Division, Los Alamos National Lab
    • Los Alamos National Lab
    • Los Alamos National Laboratory

  View abstract →

• Finding Novel Fast Ionic Conductors Using Combined Techniques from Density Functional Theory and Materials Informatics

  ORAL

  March 5, 2019, 8:12 AM – March 5, 2019, 8:24 AM

  Presenters

  • Randy Jalem

    • Center for Green Research on Energy and Environmental Materials & Global Research Center for Environment and Energy based on Nanomaterials Science (GREEN), National Institute

  Authors

  • Randy Jalem

    • Center for Green Research on Energy and Environmental Materials & Global Research Center for Environment and Energy based on Nanomaterials Science (GREEN), National Institute

  • Kenta Kanamori

    • Computer Science, Nagoya Institute of Technology (NITech), Japan

  • Ichiro Takeuchi

    • Computer Science, Nagoya Institute of Technology (NITech), Japan

  • Yoshitaka Tateyama

    • Center for Green Research on Energy and Environmental Materials & Global Research Center for Environment and Energy based on Nanomaterials Science (GREEN), National Institute

  • Masanobu Nakayama

    • Life Science and Applied Chemistry, Nagoya Institute of Technology (NITech), Japan

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• Crystal structure prototype database based on machine learning classification of existing inorganic material structures

  ORAL

  March 5, 2019, 8:24 AM – March 5, 2019, 8:36 AM

  Presenters

  • Shulin Luo

    • College of Materials Science and Engineering, Jilin University

  Authors

  • Shulin Luo

    • College of Materials Science and Engineering, Jilin University

  • Bangyu Xing

    • College of Materials Science and Engineering, Jilin University

  • Jian Lv

    • College of Materials Science and Engineering, Jilin University

  • Lijun Zhang

    • Jilin University
    • School of Materials Science and Engineering, Jilin University
    • College of Materials Science and Engineering, Jilin University
    • Jinlin University

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• Development of linearly independent descriptor generation method for sparse and interpretable modeling in materials science

  ORAL

  March 5, 2019, 8:36 AM – March 5, 2019, 8:48 AM

  Presenters

  • Hitoshi Fujii

    • National Institute for Materials Science

  Authors

  • Hitoshi Fujii

    • National Institute for Materials Science

  • Tetsuya Fukushima

    • Osaka University
    • INSD, Osaka University
    • Institute of Scientific and Industrial Research, Osaka University, Japan
    • Institute for NanoScience Design, Osaka university

  • Tamio Oguchi

    • Institute of Scientific and Industrial Research, Osaka University
    • MaDIS-CMI2, National Institute for Materials Research, Japan
    • Institute of Scientific and Industrial Research
    • Institute of Scientific and Industrial Research, Osaka university
    • Osaka University
    • The Institute of Scientific and Industrial Research, Osaka University

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• Important descriptors and descriptor groups of Curie temperatures of rare-earth transition-metal binary alloys

  ORAL

  March 5, 2019, 8:48 AM – March 5, 2019, 9:00 AM

  Presenters

  • Hiori Kino

    • National Institute for Materials Science

  Authors

  • Hiori Kino

    • National Institute for Materials Science

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• Supervised learning and prediction of electronic properties: Discovery and Design of Materials and Interfaces for back-end-of-line interconnects

  ORAL

  March 5, 2019, 9:00 AM – March 5, 2019, 9:12 AM

  Presenters

  • Ganesh Hegde

    • Advanced Logic Lab, Samsung Semiconductor Inc, Austin, TX, USA

  Authors

  • Ganesh Hegde

    • Advanced Logic Lab, Samsung Semiconductor Inc, Austin, TX, USA

  • Harsono Simka

    • Advanced Logic Lab, Samsung Semiconductor Inc, Austin, TX, USA

  • Chris Bowen

    • Advanced Logic Lab, Samsung Semiconductor Inc, Austin, TX, USA

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• Machine-Learning-Assisted Accurate Band Gap Predictions of Functionalized MXene

  ORAL

  March 5, 2019, 9:12 AM – March 5, 2019, 9:24 AM

  Presenters

  • Arunkumar Rajan

    • Indian Institute of Science

  Authors

  • Arunkumar Rajan

    • Indian Institute of Science

  • Avanish Mishra

    • Indian Institute of Science

  • Swanti Satsangi

    • Indian Institute of Science

  • Rishabh Vaish

    • Indian Institute of Science

  • Abhishek Kumar Singh

    • Materials Research Centre, Indian Institute of Science
    • Indian Institute of Science
    • Materials Research Centre, Indian Institute of Science, Bangalore 560012, India

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• Accelerating inorganic discovery with meta-calculation filtering via a decision classifier

  ORAL

  March 5, 2019, 9:24 AM – March 5, 2019, 9:36 AM

  Presenters

  • Chenru Duan

    • Chemistry, Chemical engineering, Massachusetts Institute of Technology

  Authors

  • Chenru Duan

    • Chemistry, Chemical engineering, Massachusetts Institute of Technology

  • Jon Paul Janet

    • Chemical Engineering, Massachusetts Institute of Technology

  • Aditya Nandy

    • Chemistry, Chemical engineering, Massachusetts Institute of Technology

  • Fang Liu

    • Chemical Engineering, Massachusetts Institute of Technology

  • Heather J Kulik

    • Chemical Engineering, Massachusetts Institute of Technology

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• Multi-fidelity Information Fusion with Machine Learning: A Case Study of Dopant Formation Energies in Hafnia

  ORAL

  March 5, 2019, 9:36 AM – March 5, 2019, 9:48 AM

  Presenters

  • Rohit Batra

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

  Authors

  • Rohit Batra

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

  • Ghanshyam Pilania

    • Los Alamos National Lab
    • Los Alamos National Laboratory

  • Blas Pedro Uberuaga

    • Materials Science and Technology Division, Los Alamos National Lab
    • Los Alamos National Lab
    • Los Alamos National Laboratory

  • Ramamurthy Ramprasad

    • Georgia Institute of Technology
    • University of Connecticut
    • School of Materials Science and Engineering, Georgia Institute of Technology
    • Materials Science and Engineering, Georgia Institute of Technology
    • School of Materials Science and Engineering, Georgia Institute of Techmology

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• Machine Learning for Energetic Material Detonation Performance

  ORAL

  March 5, 2019, 9:48 AM – March 5, 2019, 10:00 AM

  Presenters

  • Brian Barnes

    • US Army Research Laboratory

  Authors

  • Brian Barnes

    • US Army Research Laboratory

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• Machine learning study of two-dimensional magnetic materials

  ORAL

  March 5, 2019, 10:00 AM – March 5, 2019, 10:12 AM

  Presenters

  • Trevor David Rhone

    • Harvard University

  Authors

  • Trevor David Rhone

    • Harvard University

  • Wei Chen

    • Harvard University

  • Shaan Desai

    • Harvard University

  • Amir Yacoby

    • Harvard University
    • Harvard Univ
    • Physics, Harvard University
    • Department of Physics, Harvard University & School of Engineering and Applied Sciences, Harvard University

  • Efthimios Kaxiras

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

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• Stochastic Discovery of Variance Mechanisms in Heterogeneous Dielectric Coatings

  ORAL

  March 5, 2019, 10:12 AM – March 5, 2019, 10:24 AM

  Presenters

  • Venkatesh Meenakshisundaram

    • UES, Inc

  Authors

  • Venkatesh Meenakshisundaram

    • UES, Inc

  • David Yoo

    • UES, Inc

  • Andrew Gillman

    • UES, Inc
    • UES Inc. / Air Force Research Laboratory (WPAFB)

  • James Deneault

    • UTC

  • Nicholas Glavin

    • Air Force Research Laboratory

  • Philip Buskohl

    • Air Force Research Laboratory
    • Air Force Research Laboratory (WPAFB)

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• Ligand Optimization for the Spin-Lattice Coupling of Single-Molecule Magnets Mn₃

  ORAL

  March 5, 2019, 10:24 AM – March 5, 2019, 10:36 AM

  Presenters

  • Jie Gu

    • Department of Physics and the Quantum Theory Project, University of Florida

  Authors

  • Jie Gu

    • Department of Physics and the Quantum Theory Project, University of Florida

  • William Perry

    • Department of Physics and the Quantum Theory Project, University of Florida

  • Maher Yazbak

    • Department of Physics and the Quantum Theory Project, University of Florida

  • Dianteng Chen

    • Department of Physics and Quantum Theory Project, University of Florida
    • Department of Physics and the Quantum Theory Project, University of Florida

  • Mark E. Turiansky

    • University of California, Santa Barbara
    • Department of Physics, University of California, Santa Barbara

  • Hai-Ping Cheng

    • Department of Physics and Quantum Theory Project, University of Florida
    • Department of Physics and the Quantum Theory Project, University of Florida

  • Xiaoguang Zhang

    • Department of Physics and Quantum Theory Project, University of Florida
    • Department of Physics and the Quantum Theory Project, University of Florida
    • Department of Physics, University of Florida

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• Identification of stable Cu-Pd-Ag nanoparticles using neural network interatomic potentials

  ORAL

  March 5, 2019, 10:36 AM – March 5, 2019, 10:48 AM

  Presenters

  • Samad Hajinazar

    • Binghamton University
    • Physics, Applied Physics and Astronomy, Binghamton University

  Authors

  • Samad Hajinazar

    • Binghamton University
    • Physics, Applied Physics and Astronomy, Binghamton University

  • Ernesto D. Sandoval

    • Binghamton University
    • Physics, Applied Physics and Astronomy, Binghamton University

  • Aiden J. Cullo

    • Binghamton University

  • Aleksey Kolmogorov

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

  View abstract →