AI for Materials Discovery I

Presentations

• Accelerating the discovery of van der Waals quantum materials using AI

  ORAL · Invited

  March 19, 2025, 11:30 AM – March 19, 2025, 12:06 PM

  Publication: [1] T. D. Rhone et al., "Data-driven studies of magnetic two-dimensional materials," Sci. Rep., vol. 10, no. 1, p. 15795, 2020.
  [2] Y. Xie, G. Tritsaris, O. Granas, and T. Rhone, "Data-Driven Studies of the Magnetic Anisotropy of Two-Dimensional Magnetic Materials," J. Phys. Chem. Lett., vol. 12, no. 50, pp. 12048–12054.
  [3] R. Bhattarai, P. Minch, and T. D. Rhone, "Investigating magnetic van der Waals materials using data-driven approaches," J. Mater. Chem. C, vol. 11, p. 5601, 2023.
  [4] T. D. Rhone et al., "Artificial Intelligence Guided Studies of van der Waals Magnets," Adv. Theory Simulations, vol. 6, no. 6, p. 2300019, 2023.
  [5] P. Minch, R. Bhattarai, K. Choudhary, and T. D. Rhone, "Predicting magnetic properties of van der Waals magnets using graph neural networks," Phys. Rev. Mater., vol. 8, no. 11, p. 114002, Nov. 2024.

  Presenters

  • Trevor David Rhone

    • Rensselaer Polytechnic Institute

  Authors

  • Trevor David Rhone

    • Rensselaer Polytechnic Institute

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• DFT-accurate simple neural networks that predict ground state energies throughout unconstrained composition space: What they are good for

  ORAL

  March 19, 2025, 12:06 PM – March 19, 2025, 12:18 PM

  Presenters

  • Justin Tahmassebpur

    • Cornell University

  Authors

  • Justin Tahmassebpur

    • Cornell University

  • Sarvesh Chaudhari

    • Cornell University

  • Héctor D Abruña

    • Cornell University
    • Cornell Univeristy

  • Peter Frazier

    • Cornell University

  • Tomás A Arias

    • Cornell University

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• Accelerating Heusler Alloy Discovery Using Machine Learning

  ORAL

  March 19, 2025, 12:18 PM – March 19, 2025, 12:30 PM

  Presenters

  • Wasim Raja Mondal

    • Middle Tennessee State University

  Authors

  • Wasim Raja Mondal

    • Middle Tennessee State University

  • Riley Nold

    • The University of Alabama

  • Adam J Hauser

    • University of Alabama

  • Hanna Terletska

    • Middle Tennessee State University

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• Inverse Design of Quantum Materials by Monte Carlo Tree Search and First Principles Calculations

  ORAL

  March 19, 2025, 12:30 PM – March 19, 2025, 12:42 PM

  Presenters

  • Ying Wai Li

    • Los Alamos National Laboratory
    • Los Alamos National Laboratory (LANL)
    • Los Alamos National Lab

  Authors

  • Ying Wai Li

    • Los Alamos National Laboratory
    • Los Alamos National Laboratory (LANL)
    • Los Alamos National Lab

  • Shunshun Liu

    • University of Virginia; Los Alamos National Laboratory

  • Max J Ortner

    • Los Alamos National Laboratory

  • Kevin J Allen

    • Rice University
    • Rice University; Los Alamos National Laboratory

  • Christopher A Lane

    • Los Alamos National Lab
    • Los Alamos National Laboratory
    • Los Alamos National Laboratory (LANL)

  • Jian-Xin Zhu

    • Los Alamos National Laboratory (LANL)
    • Los Alamos National Laboratory

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• Abstract Withdrawn

  ORAL · Withdrawn

  March 19, 2025, 12:42 PM – March 19, 2025, 12:54 PM

  View abstract →

• Accelerating High-Throughput Phonon Calculations via Machine Learning Universal Potentials

  ORAL

  March 19, 2025, 12:54 PM – March 19, 2025, 1:06 PM

  Publication: https://arxiv.org/pdf/2407.09674 (preprint)

  Presenters

  • Huiju Lee

    • Portland State University

  Authors

  • Huiju Lee

    • Portland State University

  • Vinay I Hegde

    • Northwestern University

  • Christopher M Wolverton

    • Northwestern University

  • Yi Xia

    • Portland State University
    • Northwestern University

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• Mult-objective Genetic Algorithm for Body-Centered Cubic Crystal Stability

  ORAL

  March 19, 2025, 1:06 PM – March 19, 2025, 1:18 PM

  Presenters

  • Amir Husen

    • University of Texas at El Paso

  Authors

  • Amir Husen

    • University of Texas at El Paso

  • Jorge A Munoz

    • University of Texas at El Paso

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• Siamese Equivariant Neural Network for Property Predictions in Defect Materials

  ORAL

  March 19, 2025, 1:18 PM – March 19, 2025, 1:30 PM

  Presenters

  • Weiyi Gong

    • Northeastern University

  Authors

  • Weiyi Gong

    • Northeastern University

  • Zhenyao Fang

    • Northeastern University

  • Qimin Yan

    • Northeastern University

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• Open Materials Generation (OMG): Bespoke Materials Generation with Stochastic Interpolants

  ORAL

  March 19, 2025, 1:30 PM – March 19, 2025, 1:42 PM

  Presenters

  • Thomas Egg

    • New York University
    • New York University (NYU)

  Authors

  • Thomas Egg

    • New York University
    • New York University (NYU)

  • Eric Fuemmeler

    • University of Minnesota

  • Amit Gupta

    • University of Minnesota

  • Philipp Hoellmer

    • New York University
    • New York University (NYU)

  • Maya M Martirossyan

    • New York University
    • Cornell University
    • Department of Materials Science and Engineering, Cornell University, Ithaca, NY; Center for Soft Matter Research, Department of Physics, New York University, New York, NY

  • Pawan Prakash

    • University of Florida

  • Gregory Wolfe

    • New York University
    • New York University (NYU)

  • Adrian E Roitberg

    • University of Florida

  • George Karypis

    • University of Minnesota

  • Mark K Transtrum

    • Brigham Young University

  • Mingjie Liu

    • University of Florida

  • Richard G Hennig

    • University of Florida
    • Department of Materials Science and Engineering, University of Florida

  • Ellad B Tadmor

    • University of Minnesota

  • Stefano Martiniani

    • New York University (NYU)

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• Evaluating the limits of the physics learned by a machine learning model

  ORAL

  March 19, 2025, 1:42 PM – March 19, 2025, 1:54 PM

  Publication: Evaluating the Limits of the Physics Learned by a Machine Learning Model by Dale, Li, DeCost, Hattrick-Simpers
  Loss Landscape Analysis of Model Accuracy by Dale, Li, DeCost, Hattrick-Simpers
  Trusted AI Toolkit for Scientists (TRAITS) by Dale, Yao, Hattrick-Simpers

  Presenters

  • Ashley Dale

    • University of Toronto

  Authors

  • Ashley Dale

    • University of Toronto

  • Kangming Li

    • Acceleration Consortium, University of Toronto

  • Brian DeCost

    • National Institute of Standards and Technology

  • Jason Hattrick-Simpers

    • University of Toronto

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• Electronic Structures of GeSe and GeSbTe Compounds Based on Machine Learning Empirical Pseudopotentials

  ORAL

  March 19, 2025, 1:54 PM – March 19, 2025, 2:06 PM

  Presenters

  • Sungmo Kang

    • Korea Institute for Advanced Study

  Authors

  • Sungmo Kang

    • Korea Institute for Advanced Study

  • Rokyeon Kim

    • Korea Institute for Advanced Study

  • Seungwu Han

    • Seoul National University

  • Young-Woo Son

    • Korea Institute for Advanced Study

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• RAMBO: A Risk-Adjusted Multi-Level Bayesian Optimization for achievable and safe autonomous material discovery

  ORAL

  March 19, 2025, 2:06 PM – March 19, 2025, 2:18 PM

  Presenters

  • Arpan Biswas

    • University of Tennessee-Knoxville
    • University of Tennessee

  Authors

  • Arpan Biswas

    • University of Tennessee-Knoxville
    • University of Tennessee

  • Yongtao Liu

    • Oak Ridge National Laboratory

  • Ganesh Narasimha

    • Oak Ridge National Lab
    • Oak Ridge National Laboratory

  • Rama Krishnan Vasudevan

    • Oak Ridge National Laboratory

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