Material Science and Machine Learning I

Presentations

• Deep reinforcement learning for predicting kinetic pathways to surface reconstruction in a ternary alloy

  ORAL

  March 17, 2022, 11:30 AM – March 17, 2022, 11:42 AM

  Publication: https://doi.org/10.1088/2632-2153/ac191c

  Presenters

  • Zhonglin Cao

    • Carnegie Mellon University

  Authors

  • Zhonglin Cao

    • Carnegie Mellon University

  • junwoon Yoon

    • Carnegie Mellon University

  • Rajesh Raju

    • Carnegie Mellon University

  • Yuyang Wang

    • Carnegie Mellon University

  • Robert Burnley

    • Carnegie Mellon University

  • Andrew Gellman

    • Carnegie Mellon University

  • Amir Barati Farimani

    • Carnegie Mellon University

  • Zachary Ulissi

    • Carnegie Mellon University

  View abstract →

• Featurization and Regression Analysis of Stability of Dilute Bimetallic Catalyst Surfaces

  ORAL

  March 17, 2022, 11:42 AM – March 17, 2022, 11:54 AM

  Presenters

  • Isabel Diersen

    • Harvard University

  Authors

  • Isabel Diersen

    • Harvard University

  • Cameron J Owen

    • Harvard University

  • Steven B Torrisi

    • Harvard University, Toyota Research Institute
    • Harvard University

  • Jin Soo Lim

    • Harvard University

  • Lixin Sun

    • Harvard University

  • Boris Kozinsky

    • Harvard University

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• Structure motif–centric machine learning framework for inorganic crystalline systems

  ORAL

  March 17, 2022, 11:54 AM – March 17, 2022, 12:06 PM

  Publication: Huta R Banjade, Sandro Hauri, Shanshan Zhang, Francesco Ricci, Weiyi Gong, Geoffroy Hautier, Slobodan Vucetic, Qimin Yan, "Structure motif–centric learning framework for inorganic crystalline systems" Science Advances 7, eabf1754 (2021)

  Presenters

  • Qimin Yan

    • Temple University

  Authors

  • Qimin Yan

    • Temple University

  • Huta Banjade

    • Temple University

  • Sandro Hauri

    • Temple University

  • Shanshan Zhang

    • Temple University

  • Francesco Ricci

    • UCLouvain
    • Lawrence Berkeley National Laboratory

  • Weiyi Gong

    • Temple University

  • Geoffroy Hautier

    • Dartmouth College

  • Slobodan Vucetic

    • Temple University

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• Prediction of optical spectra of BeZnO alloys using machine learning

  ORAL

  March 17, 2022, 12:06 PM – March 17, 2022, 12:18 PM

  Presenters

  • Cindy Wong

    • University of Illinois at Urbana-Champai

  Authors

  • Cindy Wong

    • University of Illinois at Urbana-Champai

  • Andre Schleife

    • University of Illinois at Urbana-Champai
    • University of Illinois at Urbana-Champaign

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• Stability of copper-based alloys investigated through active learning

  ORAL

  March 17, 2022, 12:18 PM – March 17, 2022, 12:30 PM

  Publication: Revealing highly stable copper based alloys using active learning (Planned paper)

  Presenters

  • Angel Diaz Carral

    • University of Stuttgart

  Authors

  • Angel Diaz Carral

    • University of Stuttgart

  • Maria Fyta

    • University of Stuttgart

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• Bias-imbalance in data-driven materials science: a case study on MODNet

  ORAL

  March 17, 2022, 12:30 PM – March 17, 2022, 12:42 PM

  Publication: De Breuck, P.-P., Evans, M. L. & Rignanese, G.-M. Robust model benchmarking and bias-imbalance in data-driven materials science: a case study on MODNet. J. Phys.: Condens. Matter 33, 404002 (2021).

  Presenters

  • Pierre-Paul De Breuck

    • Universite catholique de Louvain

  Authors

  • Pierre-Paul De Breuck

    • Universite catholique de Louvain

  • Matthew L Evans

    • Universite catholique de Louvain

  • Gian-Marco Rignanese

    • Universite catholique de Louvain

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• Ligand optimization of exchange interaction in Co(II) dimer single molecule magnet by machine learning

  ORAL

  March 17, 2022, 12:42 PM – March 17, 2022, 12:54 PM

  Publication: Ren, S., Fonseca, E., Perry W., Cheng, H.-P., Zhang, X.-G., Hennig, R., Ligand optimization of exchange interaction in Co(II) dimer single molecule magnet by machine learning, J. Phys. Chem. C (submitted for publication)

  Presenters

  • Sijin Ren

    • University of Florida

  Authors

  • Sijin Ren

    • University of Florida

  • Eric C Fonseca

    • University of Florida

  • William Perry

    • University of Florida

  • Hai-Ping Cheng

    • University of Florida
    • UFL

  • Xiaoguang Zhang

    • University of Florida
    • UFL

  • Richard G. G Hennig

    • University of Florida
    • Department of Materials Science and Engineering, University of Florida
    • Department of Materials Science and Engineering, University of Florida, Gainesville, Florida 32611, United States

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• Neural-Network Predictive Modeling of Physical Properties in Binary Magnetic and Non-Magnetic Alloys

  ORAL

  March 17, 2022, 12:54 PM – March 17, 2022, 1:06 PM

  Presenters

  • Sairam Tangirala

    • Georgia Gwinnett College

  Authors

  • Sairam Tangirala

    • Georgia Gwinnett College

  • Massimiliano L Pasini

    • Oakridge National Laboratory

  • Markus Eisenbach

    • Oak Ridge National Lab

  • Ying-Wai Li

    • Los Alamos National Laboratory

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• A thorough descriptor search to machine learn the lattice thermal conductivity of half-Heusler alloys

  ORAL

  March 17, 2022, 1:06 PM – March 17, 2022, 1:18 PM

  Publication: Manuscript submitted to ACS Applied Energy Materials

  Presenters

  • Dipanwita Bhattacharjee

    • Indian Institute of Technology Bombay

  Authors

  • Dipanwita Bhattacharjee

    • Indian Institute of Technology Bombay

  • Krishnaraj Kundavu

    • Indian Institute of Technology Bombay

  • Parul R Raghuvanshi

    • Indian Institute of Technology Bombay

  • Deepanshi Saraswat

    • Indian Institute of Technology Bombay

  • Amrita Bhattacharya

    • Indian Inst of Tech-Bombay

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• Bayesian optimization for the traversal of molecular properties

  ORAL

  March 17, 2022, 1:18 PM – March 17, 2022, 1:30 PM

  Presenters

  • William Perry

    • University of Florida

  Authors

  • William Perry

    • University of Florida

  • Sijin Ren

    • University of Florida

  • Eric C Fonseca

    • University of Florida

  • Hai-Ping Cheng

    • University of Florida
    • UFL

  • Richard G. G Hennig

    • University of Florida
    • Department of Materials Science and Engineering, University of Florida
    • Department of Materials Science and Engineering, University of Florida, Gainesville, Florida 32611, United States

  • Xiaoguang Zhang

    • University of Florida
    • UFL

  View abstract →