Computational Design, Understanding, and Discovery of Novel Materials I

Presentations

• Beyond the Benchmark: Bridging MLIP Performance and Practical Materials Discovery

  ORAL · Invited

  March 18, 2026, 8:00 AM – March 18, 2026, 8:36 AM

  Presenters

  • Anubhav Jain

    • Lawrence Berkeley National Laboratory
    • LBNL

  Authors

  • Anubhav Jain

    • Lawrence Berkeley National Laboratory
    • LBNL

  View abstract →

• Seitz-Invariant Prediction of Electron Localization Functions from Superposed Atomic Densities via a 3D-Convolutional Network

  ORAL

  March 18, 2026, 8:36 AM – March 18, 2026, 8:48 AM

  Publication: [1] Y. Sun and M. Miao, Chem (2023).
  [2] C. Li et al., Nat. Commun. 16, 4811 (2025).
  

  Presenters

  • Austin Ellis

    • California State University, Northridge

  Authors

  • Austin Ellis

    • California State University, Northridge

  • Samantha Scott

    • California State University, Northridge

  • Maosheng Miao

    • California State University, Northridge

  View abstract →

• CuPyMag: GPU-Accelerated Finite-Element Micromagnetics with Magnetostriction

  ORAL

  March 18, 2026, 8:48 AM – March 18, 2026, 9:00 AM

  Publication: Hongyi Guan and Ananya Renuka Balakrishna, "CuPyMag: GPU-Accelerated Finite-Element Micromagnetics with Magnetostriction," arXiv preprint arXiv:2510.09812 (2025).

  Presenters

  • Hongyi Guan

    • University of California, Santa Barbara

  Authors

  • Hongyi Guan

    • University of California, Santa Barbara

  • Ananya Renuka Balakrishna

    • University of California Santa Barbara

  View abstract →

• Empirical stability of body-centered cubic crystals in volume and chemical space using multi-objective genetic algorithms

  ORAL

  March 18, 2026, 9:00 AM – March 18, 2026, 9:12 AM

  Presenters

  • Jorge Alberto Munoz

    • University of Texas at El Paso

  Authors

  • Jorge Alberto Munoz

    • University of Texas at El Paso

  • Amir Husen

    • University of Texas at El Paso

  View abstract →

• Bingqing Cheng

  ORAL · Invited

  March 18, 2026, 9:12 AM – March 18, 2026, 9:48 AM

  Publication: Cheng, npj comp. mat. 2025
  King, Kim, Zhong, Cheng, Nat. Commu. 2024
  Zhong, Kim, King, Cheng, arXiv 2025
  Kim, Wang, Zhong, King, Inizan, Cheng, arXiv 2025

  Presenters

  • Bingqing Cheng

    • University of California, Berkley

  Authors

  • Bingqing Cheng

    • University of California, Berkley

  View abstract →

• Atomistic behaviors of barocaloric layered materials investigated with machine-learned force fields

  ORAL

  March 18, 2026, 9:48 AM – March 18, 2026, 10:00 AM

  Presenters

  • Marc L Descoteaux

    • Harvard University

  Authors

  • Marc L Descoteaux

    • Harvard University

  • Faith Chen

    • Harvard University

  • Malia Wenny

    • National Institute of Standards and Technology (NIST)

  • Daniel Laorenza

    • Harvard University

  • Craig M Brown

    • National Institute of Standards and Technology (NIST)

  • Jarad A Mason

    • Harvard University

  • Boris Kozinsky

    • Harvard University
    • Harvard University, Robert Bosch Research and Technology Center

  View abstract →

• Explicitly Solvated Free Energy Barriers for OER on IrO2(110) using Machine Learned Interatomic Potentials

  ORAL

  March 18, 2026, 10:00 AM – March 18, 2026, 10:12 AM

  Presenters

  • Sophie Gerits

    • University of Colorado Boulder

  Authors

  • Sophie Gerits

    • University of Colorado Boulder

  • Andrew Diggs

    • University of Colorado Boulder
    • University of California, Davis
    • University of Colorado Boulder, NREL

  • Derek W Vigil-Fowler

    • National Renewable Energy Laboratory (NREL)
    • National Renewable Energy Laboratory

  • Charles Musgrave

    • University of Utah

  View abstract →

• Abstract Withdrawn

  ORAL · Withdrawn

  March 18, 2026, 10:12 AM – March 18, 2026, 10:24 AM

  View abstract →

• Genarris 3.0: Generating Close-Packed Molecular Crystal Structures with Rigid Press

  ORAL

  March 18, 2026, 10:24 AM – March 18, 2026, 10:36 AM

  Publication: 1. Y. Yang, R. Tom, J. A. G. L. Wui, J. M. Moussa, and N. Marom "Genarris 3.0: Generating Close-Packed Molecular Crystal Structures with Rigid Press" ChemRxiv DOI: 10.26434/chemrxiv-2025-046zn (2025)
  2. K. Singh Nayal, D. O'Connor, R. Zubatyuk, D. M. Anstine, Y. Yang, R. Tom, W. Deng, K. Tang, N. Marom, and O. Isayev "Efficient Molecular Crystal Structure Prediction and Stability Assessment with AIMNet2 Neural Network Potentials" ChemRxiv DOI: 10.26434/chemrxiv-2025-ksn4n (2025)

  Presenters

  • Yi Yang

    • Carnegie Mellon University

  Authors

  • Yi Yang

    • Carnegie Mellon University

  • Rithwik Tom

    • Carnegie Mellon University

  • Jonathan E. Moussa

    • Virginia Tech

  • Noa Marom

    • Carnegie Mellon University

  View abstract →

• Predicting Solidification Shrinkage of Metals with Machine-Learned Force Fields

  ORAL

  March 18, 2026, 10:36 AM – March 18, 2026, 10:48 AM

  Presenters

  • Audrey Thiessen

    • Harvey Mudd College

  Authors

  • Audrey Thiessen

    • Harvey Mudd College

  • Aurora Pribram-Jones

    • University of California, Merced
    • University of California Merced
    • UC Merced

  • Jonas Kaufman

    • Lawrence Livermore National Laboratory

  • Lori Bassman

    • Harvey Mudd College

  • Kevin Laws

    • UNSW Sydney

  View abstract →