Computational Design, Understanding, and Discovery of Novel Materials I

Presentations

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

  Invited-In-person · Invited

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

  Presenters

  • Anubhav Jain

    • Lawerence Berkeley National Laboratory

  Authors

  • Anubhav Jain

    • Lawerence Berkeley National Laboratory

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

  Oral-In-person

  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

  • Maosheng Miao

    • California State University, Northridge

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

  Oral-In-person

  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

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

  Oral-In-person

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

  Presenters

  • Jorge Munoz

    • University of Texas at El Paso

  Authors

  • Jorge Munoz

    • University of Texas at El Paso

  • Amir Husen

    • University of Texas at El Paso

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• Bingqing Cheng

  Invited-In-person · 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

    • UC Berkeley

  Authors

  • Bingqing Cheng

    • UC Berkeley

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

  Oral-In-person

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

  Presenters

  • Marc Descoteaux

    • Harvard University

  Authors

  • Marc Descoteaux

    • Harvard University

  • Faith Chen

  • Malia Wenny

  • Daniel Laorenza

    • Harvard University

  • Craig Brown

    • National Institute of Standards and Technology (NIST)

  • Jarad Mason

  • Boris Kozinsky

    • Harvard University

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

  Oral-In-person

  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

  • Derek Vigil-Fowler

    • National Renewable Energy Laboratory (NREL)

  • Charles Musgrave

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• Accelerating Crystal Structure Prediction of Complex Organic Molecules Using Machine Learning Interatomic Potentials and Simulated Annealing

  Oral-In-person · Withdrawn

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

  Presenters

  • Yusuf Shaidu

    • University of California, Berkeley

  Authors

  • Yusuf Shaidu

    • University of California, Berkeley

  • Pedro Guimarães Martins

    • University of California, Berkeley

  • Yasaman Bahri

    • Google DeepMind

  • Jeffrey Neaton

    • University of California, Berkeley

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

  Oral-In-person

  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 Moussa

    • Virginia Tech

  • Noa Marom

    • Carnegie Mellon University

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

  Oral-In-person

  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

  • Jonas Kaufman

  • Lori Bassman

  • Kevin Laws

  View abstract →