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

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• 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

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