Modelling Charges and Electronic Structure with Machine-Learning Approaches

Presentations

• Nonlocal Machine-Learned Density Functionals for Materials Chemistry

  ORAL · Invited

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

  Presenters

  • Kyle William Bystrom

    • Flatiron Institute

  Authors

  • Kyle William Bystrom

    • Flatiron Institute

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• A Universal Deep-Learning Electron Force Field for Molecular, Electronic, and Solid-State Dynamics

  ORAL

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

  Presenters

  • Anthony Mannino

    • Stony Brook University (SUNY)

  Authors

  • Anthony Mannino

    • Stony Brook University (SUNY)

  • Isidro Losada Lopez

    • Univ Autonoma de Madrid

  • Simon Divilov

    • Duke University

  • Paula Mori-Sanchez

    • Universidad Autonoma de Madrid

  • Eduardo Hernandez

    • Consejo Superior de Investigaciones Científicas

  • Javier Junquera

    • Universidad de Cantabria

  • Marivi Fernadez-Serra

    • Stony Brook University

  • Jose M Soler

    • Univ Autonoma de Madrid

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• Charge-Dependent Machine-Learned Interatomic Potentials, Atomic Cluster Expansions, and Applications

  ORAL

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

  Presenters

  • James M Goff

    • Sandia National Laboratories

  Authors

  • James M Goff

    • Sandia National Laboratories

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• MBFormer: A General Transformer-based Learning Paradigm for Many-body Interactions in Real Materials

  ORAL

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

  Publication: https://arxiv.org/abs/2507.05480

  Presenters

  • Bowen Hou

    • Yale University

  Authors

  • Bowen Hou

    • Yale University

  • Xian Xu

    • Yale University

  • Jinyuan Wu

    • Yale University

  • Diana Y Qiu

    • Yale University

  View abstract →

• Abstract Withdrawn

  ORAL · Invited · Withdrawn

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

  View abstract →

• Abstract Withdrawn

  ORAL · Withdrawn

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

  View abstract →

• Physically Interpretable Machine‑Learning Compression of Kohn–Sham Wavefunctions

  ORAL

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

  Presenters

  • Xian Xu

    • Yale University

  Authors

  • Xian Xu

    • Yale University

  • Bowen Hou

    • Yale University

  • Diana Y Qiu

    • Yale University

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• Gauge Equivariance in Wavefunction-based Machine Learning for Many-body Interactions

  ORAL

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

  Presenters

  • Chengyan Zhang

    • Yale University

  Authors

  • Chengyan Zhang

    • Yale University

  • Bowen Hou

    • Yale University

  • Diana Y Qiu

    • Yale University

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• Accelerating Quantum Simulations via Machine-Learned Basis Optimization

  ORAL

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

  Presenters

  • Wenhao He

    • Massachusetts Institute of Technology

  Authors

  • Wenhao He

    • Massachusetts Institute of Technology

  • Noah Song

    • Georgia Institute of Technology

  • Luogen Xu

    • Emory University
    • Georgetown University

  • Kush Gandhi

    • Georgia Institute of Technology

  • Avetik R Harutyunyan

    • Honda Research Institute USA, Inc.

  • Hao Tang

    • Massachusetts Institute of Technology

  • Haowei Xu

    • Massachusetts Institute of Technology

  • Yao Wang

    • Emory University
    • Clemson University

  • Ju Li

    • Massachusetts Institute of Technology

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