Machine Learning for Materials Properties, Phases, and Performance

Presentations

• Fluctuations in Phase Transition of Quantum Materials and ML-Assisted Spectral Characterization

  ORAL · Invited

  March 16, 2026, 3:30 PM – March 16, 2026, 4:06 PM

  Publication: Chen et al. Newton 1, 100066 (2025)

  Presenters

  • Yao Wang

    • Emory University
    • Clemson University

  Authors

  • Yao Wang

    • Emory University
    • Clemson University

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• Improving Scarce Data Workflows and Generating Hypotheses for Metastable Chemical Vapor Deposition Growth Using Large Language Models

  ORAL · Invited

  March 16, 2026, 4:06 PM – March 16, 2026, 4:42 PM

  Publication: https://arxiv.org/abs/2503.04870

  Presenters

  • Sara Kadhodaei

    • U Illinois Chicago

  Authors

  • Sara Kadhodaei

    • U Illinois Chicago

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• Abstract Withdrawn

  ORAL · Withdrawn

  March 16, 2026, 4:42 PM – March 16, 2026, 4:54 PM

  View abstract →

• Graph Neural Networks for Accelerated Optoelectronic Materials Prediction

  ORAL

  March 16, 2026, 4:54 PM – March 16, 2026, 5:06 PM

  Publication: [1] C. Ginter, K. Choudhary, S. Mandal: "Accelerated prediction of dielectric functions in solar cell materials with graph neural networks"; arXiv:2510.08738

  Presenters

  • Caden Ginter

    • West Virginia University

  Authors

  • Caden Ginter

    • West Virginia University

  • Kamal Choudhary

    • Johns Hopkins University

  • Subhasish Mandal

    • West Virginia University

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• Imbalance-Aware Small-Data Machine Learning for Dimensionality Prediction in Hybrid Metal Halides

  ORAL

  March 16, 2026, 5:06 PM – March 16, 2026, 5:18 PM

  Presenters

  • Mariia Karabin

    • Oak Ridge National Laboratory
    • Middle Tennessee State University

  Authors

  • Mariia Karabin

    • Oak Ridge National Laboratory
    • Middle Tennessee State University

  • Isaac Armstrong

    • University of Colorado Boulder
    • University of Colorado

  • Leo Beck

    • University of Colorado Boulder

  • Paulina Apanel

    • University of Colorado Boulder
    • University of Colorado

  • Markus Eisenbach

    • Oak Ridge National Laboratory

  • David B Mitzi

    • Thomas Lord Department of Mechanical Engineering and Materials Science and Department of Chemistry, Duke University
    • Duke University

  • Hendrik Heinz

    • University of Colorado, Boulder

  • Hanna Terletska

    • Middle Tennessee State University

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• Predicting metallicity and magnetic ground states with machine learning and high-throughput DFT

  ORAL

  March 16, 2026, 5:18 PM – March 16, 2026, 5:30 PM

  Presenters

  • Subhadip Pradhan

    • University of Nebraska-Lincoln

  Authors

  • Subhadip Pradhan

    • University of Nebraska-Lincoln

  • Kirill D Belashchenko

    • University of Nebraska - Lincoln

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• High-throughput screening of altermagnetic materials

  ORAL

  March 16, 2026, 5:30 PM – March 16, 2026, 5:42 PM

  Publication: R. Bhattarai, P. Minch, and T. D. Rhone, "High-throughput screening of altermagnetic materials," Phys. Rev. Mater., vol. 9, no. 6, p. 64403, Jun. 2025.

  Presenters

  • Trevor David Rhone

    • Rensselaer Polytechnic Institute

  Authors

  • Romakanta Bhattarai

    • University of Massachusetts Lowell
    • Rensselaer Polytechnic Institute

  • Kai Wagoner-Oshima

    • Rensselaer Polytechnic Institute

  • Trevor David Rhone

    • Rensselaer Polytechnic Institute

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• G-BigSMILES 2.0: A Generative Representation for Complex Polymer Architectures and Machine Learning

  ORAL

  March 16, 2026, 5:42 PM – March 16, 2026, 5:54 PM

  Presenters

  • Yuan Tian

    • New York University
    • The University of Chicago
    • University of North Carolina at Chapel Hill

  Authors

  • Yuan Tian

    • New York University
    • The University of Chicago
    • University of North Carolina at Chapel Hill

  • Gervasio Zaldivar

    • New York University

  • Ge Sun

    • New York University

  • Juan de Pablo

    • New York University
    • NYU

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• High-throughput search of topological materials for interconnects using first-principles transport calculations and machine learning

  ORAL

  March 16, 2026, 5:54 PM – March 16, 2026, 6:06 PM

  Presenters

  • Kai Wagoner-Oshima

    • Rensselaer Polytechnic Institute

  Authors

  • Kai Wagoner-Oshima

    • Rensselaer Polytechnic Institute

  • Michelle M Kelley

    • Cornell University

  • Lily J Joyce

    • Rensselaer Polytechnic Institute

  • Dmitry Zubarev

    • IBM Thomas J. Watson Research Center

  • Timothy Philicelli

    • IBM Research Albany

  • Ching-Tzu Chen

    • IBM Thomas J. Watson Research Center

  • Ravishankar Sundararaman

    • Rensselaer Polytechnic Institute

  • Trevor David Rhone

    • Rensselaer Polytechnic Institute

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• Transformer Foundation Model for Quantum Ground States

  ORAL

  March 16, 2026, 6:06 PM – March 16, 2026, 6:18 PM

  Publication: This work is in preparation.

  Presenters

  • Timothy Zaklama

    • MIT
    • Massachusetts Institute of Technology

  Authors

  • Timothy Zaklama

    • MIT
    • Massachusetts Institute of Technology

  • Daniele Guerci

    • Massachusetts Institute of Technology
    • MIT

  • Liang Fu

    • Massachusetts Institute of Technology

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