Material Science and AI

Presentations

• Machine-Learning Assisted First-Principles Model Development to Interpret ARPES Data and Assist Inverse Design of Heterostructures

  ORAL

  March 17, 2022, 3:00 PM – March 17, 2022, 3:12 PM

  Publication: A. Pimachev & S. Neogi, npj Comput Mater 7, 93 (2021)

  Presenters

  • Sanghamitra Neogi

    • University of Colorado, Boulder

  Authors

  • Sanghamitra Neogi

    • University of Colorado, Boulder

  • Artem Pimachev

    • University of Colorado, Boulder

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• Structure determination from theory and experiments

  ORAL

  March 17, 2022, 3:12 PM – March 17, 2022, 3:24 PM

  Publication: [1] Schwenker, E., Kolluru, V.S.C, Guo, J., Hu, X., Li, Q., Hersam, M.C., Dravid, V.P., Klie, R.F., Guest, J.R. and Chan, M.K., 2021. Ingrained--An automated framework for fusing atomic-scale image simulations into experiments. arXiv preprint arXiv:2105.10532.
  [2] Li, Q., Kolluru, V.S.C., Rahn, M.S., Schwenker, E., Li, S., Hennig, R.G., Darancet, P., Chan, M.K. and Hersam, M.C., 2021. Synthesis of borophane polymorphs through hydrogenation of borophene. Science, 371(6534), pp.1143-1148.

  Presenters

  • Venkata Surya Chaitanya Kolluru

    • Argonne National Laboratory

  Authors

  • Venkata Surya Chaitanya Kolluru

    • Argonne National Laboratory

  • Eric Schwenker

    • Argonne National Laboratory

  • Davis G Unruh

    • Argonne National Laboratory

  • Maria K Chan

    • Argonne National Laboratory

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• Artificial intelligence guided studies of two-dimensional Ising ferromagnets

  ORAL

  March 17, 2022, 3:24 PM – March 17, 2022, 3:36 PM

  Publication: [1] T. D. Rhone, et al., Sci Rep 10, 15795 (2020).

  Presenters

  • Trevor D Rhone

    • Rensselaer Polytechnic Institute

  Authors

  • Trevor D Rhone

    • Rensselaer Polytechnic Institute

  • Vaishnavi D Neema

    • Rensselaer Polytechnic Institute

  • Daniel T Larson

    • Harvard University

  • Efthimios Kaxiras

    • Harvard University

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• Autonomous materials synthesis via hierarchical active learning of non-equilibrium phase diagrams

  ORAL

  March 17, 2022, 3:36 PM – March 17, 2022, 3:48 PM

  Publication: https://arxiv.org/abs/2101.07385

  Presenters

  • Maximilian Amsler

    • Cornell University
    • University of Basel

  Authors

  • Maximilian Amsler

    • Cornell University
    • University of Basel

  • Sebastian Ament

    • Cornell University

  • Duncan Sutherland

    • Cornell University

  • Ming-Chiang Chang

    • Cornell University

  • Dan Guevarra

    • Caltech
    • Division of Engineering and Applied Science, California Institute of Technology, Pasadena, CA, USA

  • Aine Connolly

    • Cornell University

  • John M Gregoire

    • Caltech
    • Division of Engineering and Applied Science, California Institute of Technology, Pasadena, CA, USA

  • Michael O Thompson

    • Cornell University

  • Bruce van Dover

    • Cornell University

  • Carla P Gomes

    • Cornell
    • Cornell University
    • Department of Computer Science, Cornell University, Ithaca, NY, USA

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• Inverse design of two-dimensional materials with invertible neural networks

  ORAL

  March 17, 2022, 3:48 PM – March 17, 2022, 4:00 PM

  Publication: https://arxiv.org/abs/2106.03013

  Presenters

  • Victor Fung

    • Oak Ridge National Laboratory

  Authors

  • Victor Fung

    • Oak Ridge National Laboratory

  • Jiaxin Zhang

    • Oak Ridge National Laboratory

  • Guoxiang Hu

    • Oak Ridge National Lab

  • Panchapakesan Ganesh

    • Oak Ridge National Lab

  • Bobby G Sumpter

    • Oak Ridge National Lab
    • Oak Ridge National Laboratory

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• Learning design rules for selective oxidation catalysts from high-throughput experimentation and artificial intelligence

  ORAL

  March 17, 2022, 4:00 PM – March 17, 2022, 4:12 PM

  Publication: [1] B. R. Goldsmith, et al., New. J. Phys. 19, 013031 (2017).
  [2] L. Foppa, et al., DOI: 10.33774/chemrxiv-2021-1dl28

  Presenters

  • Lucas Foppa

    • Fritz-Haber Institute

  Authors

  • Lucas Foppa

    • Fritz-Haber Institute

  • Christopher A Sutton

    • Fritz-Haber Institute

  • Luca M Ghiringhelli

    • Fritz Haber Institute
    • Fritz-Haber-Institute, MPS, Berlin, Germany
    • Fritz-Haber Institute
    • NOMAD Laboratory at the Fritz Haber Institute and Humboldt University

  • Sandip De

    • BASF SE

  • Patricia Löser

    • hte GmbH

  • Stephan Schunk

    • hte GmbH

  • Ansgar Schäfer

    • BASF SE

  • Matthias Scheffler

    • NOMAD Laboratory, Fritz Haber Institute of the Max Planck Society
    • Fritz-Haber Institute
    • The NOMAD Laboratory at the Fritz Haber Institute of the MPG

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• CCSS-2D: Computational Catalogue of Spin Splittings in 2D

  ORAL

  March 17, 2022, 4:12 PM – March 17, 2022, 4:24 PM

  Presenters

  • Elton Ogoshi de Melo

    • Federal University of ABC, SP, Brazil
    • Univ Federal do ABC

  Authors

  • Elton Ogoshi de Melo

    • Federal University of ABC, SP, Brazil
    • Univ Federal do ABC

  • Gabriel M Nascimento

    • Univ Federal do ABC

  • Carlos Mera Acosta

    • Federal University of ABC, SP, Brazil
    • Univ Federal do ABC

  • Gustavo M Dalpian

    • Federal University of ABC, SP, Brazil
    • Univ Federal do ABC
    • Federal University of ABC, Santo André, SP, Brazil

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• Symbolic Regression for Materials Science: A Case Study for Lattice Thermal Conductivity

  ORAL

  March 17, 2022, 4:24 PM – March 17, 2022, 4:36 PM

  Publication: [1] Purcell, T. A. R., et al. Accelerating Material-Space Exploration by Mapping Materials Properties via Artificial Intelligence: The Case of the Lattice Thermal Conductivity. To be submitted.
  [2] Purcell, T. A. R., et al. SISSO++: A C++ Implementation of the Sure Independence Screening and Sparisifying Operator Approach. submitted to J. Open Source. Softw.

  Presenters

  • Thomas A Purcell

    • Fritz-Haber-Institute
    • Fritz-Haber Institute
    • The NOMAD Laboratory at the Fritz Haber Institute of the MPG

  Authors

  • Thomas A Purcell

    • Fritz-Haber-Institute
    • Fritz-Haber Institute
    • The NOMAD Laboratory at the Fritz Haber Institute of the MPG

  • Matthias Scheffler

    • NOMAD Laboratory, Fritz Haber Institute of the Max Planck Society
    • Fritz-Haber Institute
    • The NOMAD Laboratory at the Fritz Haber Institute of the MPG

  • Thomas A Purcell

    • Fritz-Haber-Institute
    • Fritz-Haber Institute
    • The NOMAD Laboratory at the Fritz Haber Institute of the MPG

  • Christian Carbogno

    • NOMAD Laboratory, Fritz Haber Institute of the Max Planck Society
    • Fritz-Haber-Institute
    • The NOMAD Laboratory at the Fritz Haber Institute of the MPG

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• Autoencoder-based feature space of XRD peak patterns

  ORAL

  March 17, 2022, 4:36 PM – March 17, 2022, 4:48 PM

  Publication: https://arxiv.org/abs/2005.11660

  Presenters

  • Kenta Hongo

    • Research Center for Advanced Computing Infrastructure, JAIST
    • Research Center for Advanced Computing Infrastructure, JAIST, Nomi, Ishikawa, Japan
    • Research Center for Advanced Computing Infrastructure, JAIST, Nomi, Ishikawa, Japan.

  Authors

  • Kenta Hongo

    • Research Center for Advanced Computing Infrastructure, JAIST
    • Research Center for Advanced Computing Infrastructure, JAIST, Nomi, Ishikawa, Japan
    • Research Center for Advanced Computing Infrastructure, JAIST, Nomi, Ishikawa, Japan.

  • Ryo Maezono

    • School of Information Science, JAIST
    • School of Information Science, JAIST, Nomi, Ishikawa, Japan
    • School of Information Science, JAIST, Nomi, Ishikawa, Japan.

  • Kousuke Nakano

    • 1. International School for Advanced Studies 2. School of Information Science, JAIST
    • School of Information Science, JAIST
    • School of Information Science, JAIST, Nomi, Ishikawa, Japan.
    • Condensed matter theory, SISSA

  • Keishu Utimula

    • School of Materials Science, JAIST

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• Discovery of New Air Separation Metal-Organic Frameworks via Bayesian Optimization

  ORAL

  March 17, 2022, 4:48 PM – March 17, 2022, 5:00 PM

  Presenters

  • Eric Taw

    • University of California, Berkeley

  Authors

  • Eric Taw

    • University of California, Berkeley

  • Jeffrey B Neaton

    • Lawrence Berkeley National Laboratory
    • University of California, Berkeley; Lawrence Berkeley National Laboratory; Kavli Energy NanoSciences Institute at Berkeley
    • Department of Physics, University of California, Berkeley; Materials Sciences Division, Lawrence Berkeley National Laboratory; Kavli Energy NanoScience Institute at Berkeley
    • Department of Physics, University of California, Berkeley, CA 94720; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720; Kavli Energy Nano

  View abstract →