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, 4:00 PM – March 17, 2022, 4:12 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, 4:12 PM – March 17, 2022, 4:24 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.<br>[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, 4:24 PM – March 17, 2022, 4:36 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, 4:36 PM – March 17, 2022, 4:48 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, 4:48 PM – March 17, 2022, 5:00 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, 5:00 PM – March 17, 2022, 5:12 PM

  Publication: [1] B. R. Goldsmith, et al., New. J. Phys. 19, 013031 (2017).<br>[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, 5:12 PM – March 17, 2022, 5:24 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, 5:24 PM – March 17, 2022, 5:36 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.<br>[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, 5:36 PM – March 17, 2022, 5:48 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, 5:48 PM – March 17, 2022, 6:00 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

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