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, 12:30 PM – March 17, 2022, 12:42 PM

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

  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

  View abstract →

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

  ORAL

  March 17, 2022, 12:54 PM – March 17, 2022, 1:06 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, 1:06 PM – March 17, 2022, 1:18 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, 1:18 PM – March 17, 2022, 1:30 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

  View abstract →

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

  ORAL

  March 17, 2022, 1:30 PM – March 17, 2022, 1:42 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, 1:42 PM – March 17, 2022, 1:54 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, 1:54 PM – March 17, 2022, 2:06 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, 2:06 PM – March 17, 2022, 2:18 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, 2:18 PM – March 17, 2022, 2:30 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 →