Modelling Charges and Electronic Structure with Machine-Learning Approaches

Presentations

• Nonlocal Machine-Learned Density Functionals for Materials Chemistry

  Invited-In-person · Invited

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

  Presenters

  • Kyle Bystrom

    • Flatiron Institute

  Authors

  • Kyle Bystrom

    • Flatiron Institute

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

  Oral-In-person

  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

  • Paula Mori-Sanchez

  • Eduardo Hernandez

  • Javier Junquera

    • Universidad de Cantabria

  • Marivi Fernandez-Serra

    • Stony Brook University

  • Jose Soler

    • Univ Autonoma de Madrid

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

  Oral-In-person

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

  Presenters

  • James Goff

    • Sandia National Laboratories

  Authors

  • James Goff

    • Sandia National Laboratories

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

  Oral-In-person

  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 Qiu

    • Yale University

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• Johannes Margraf

  Invited-In-person · Invited · Withdrawn

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

  Presenters

  • Johannes Margraf

  Authors

  • Johannes Margraf

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• Graph neural network models for predicting local electronic properties of disordered correlated electron systems

  Oral-In-person · Withdrawn

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

  Presenters

  • Konrad Koenigsmann

    • University of Virginia

  Authors

  • Gia-Wei Chern

    • University of Virginia

  • Konrad Koenigsmann

    • University of Virginia

  • Ho Jang

    • University of Virginia

  • Peter Schauss

    • University of Hamburg

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

  Oral-In-person

  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 Qiu

    • Yale University

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

  Oral-In-person

  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 Qiu

    • Yale University

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• Accelerating Quantum Simulations via Machine-Learned Basis Optimization

  Oral-In-person

  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

    • Georgetown University

  • Kush Gandhi

  • Avetik Harutyunyan

    • Honda Research Institute USA, Inc.

  • Hao Tang

    • Massachusetts Institute of Technology

  • Haowei Xu

    • Massachusetts Institute of Technology

  • Yao Wang

    • Emory University

  • Ju Li

    • Massachusetts Institute of Technology

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