Machine Learning for Atomistic Simulation III: Active Learning and Uncertainty Quantification

Presentations

• Comparison of ensemble-based uncertainty quantification methods for neural network interatomic potential

  ORAL

  March 18, 2025, 11:00 AM – March 18, 2025, 11:12 AM

  Presenters

  • Yonatan Kurniawan

    Brigham Young University

  Authors

  • Yonatan Kurniawan

    Brigham Young University

  • Mark K Transtrum

    Brigham Young University

  • Ellad B Tadmor

    University of Minnesota

  • Vincenzo Lordi

    Lawrence Livermore National Laboratory

  View abstract →

• Examining Uncertainty Quantification Techniques for Machine Learned Interatomic Potentials

  ORAL

  March 18, 2025, 11:12 AM – March 18, 2025, 11:24 AM

  Presenters

  • Nicholas T Wimer

    National Renewable Energy Laboratory (NREL)

  Authors

  • Nicholas T Wimer

    National Renewable Energy Laboratory (NREL)

  • Juliane Mueller

    National Renewable Energy Laboratory

  • Sebastien Hamel

    Lawrence Livermore National Laboratory

  • Vincenzo Lordi

    Lawrence Livermore National Laboratory

  View abstract →

• Model-free quantification of completeness, uncertainties, and outliers in atomistic machine learning using information theory

  ORAL

  March 18, 2025, 11:24 AM – March 18, 2025, 11:36 AM

  Publication: https://doi.org/10.48550/arXiv.2404.12367

  Presenters

  • Daniel Schwalbe-Koda

    UCLA

  Authors

  • Daniel Schwalbe-Koda

    UCLA

  • Sebastien Hamel

    Lawrence Livermore National Laboratory

  • Babak Sadigh

    Lawrence Livermore National Laboratory

  • Fei Zhou

    LLNL, Lawrence Livermore National Laboratory

  • Vincenzo Lordi

    Lawrence Livermore National Laboratory

  View abstract →

• Active Learning Scheme for Accelerated Machine-Learned Interatomic Potentials Training with Enhanced Reliability: Case Studies for Strongly Anharmonic Thermal Insulators

  ORAL

  March 18, 2025, 11:36 AM – March 18, 2025, 11:48 AM

  Publication: K. Kang, et al., arXiv:2409.11808

  Presenters

  • Kisung Kang

    Fritz Haber Institute of the Max Planck Society

  Authors

  • Kisung Kang

    Fritz Haber Institute of the Max Planck Society

  • Shuo Zhao

    Fritz Haber Institute of the Max Planck Society

  • Thomas A R Purcell

    University of Arizona

  • Christian Carbogno

    Fritz Haber Institute of the Max Planck Society

  • Matthias Scheffler

    The NOMAD Laboratory at FHI, Max Planck Society

  View abstract →

• Gaussian processes enhanced active learning for efficient atomic cluster expansion interatomic potential development

  ORAL

  March 18, 2025, 11:48 AM – March 18, 2025, 12:00 PM

  Presenters

  • Lin H Yang

    Lawrence Livermore National Laboratory

  Authors

  • Lin H Yang

    Lawrence Livermore National Laboratory

  • Robert E Rudd

    Lawrence Livermore National Laboratory

  • Flynn Walsh

    Lawrence Livermore National Laboratory

  View abstract →

• Abstract Withdrawn

  ORAL Withdrawn

  March 18, 2025, 12:00 PM – March 18, 2025, 12:12 PM

  View abstract →

• Uncertainty-informed transferable deep learning potentials for simulating BeF₂-LiF system

  ORAL

  March 18, 2025, 12:12 PM – March 18, 2025, 12:24 PM

  Publication: Liquid structure of LiF – BeF2 molten salts via<br>neutron and X-ray scattering and neural-network<br>based molecular dynamics, and structural<br>evolution with temperature

  Presenters

  • Shubhojit Banerjee

    UMass Lowell

  Authors

  • Shubhojit Banerjee

    UMass Lowell

  • Stephen Lam

    UML

  • Haley Williams

    University of California - Berkeley

  • Sean Fayfar

    MIT

  • Raluca Scarlat

    University of California, Berkeley

  View abstract →

• Active learning of interatomic potentials in the vicinity of dynamical instability for low-moduli bcc Ti-based alloys

  ORAL

  March 18, 2025, 12:24 PM – March 18, 2025, 12:36 PM

  Presenters

  • Igor A. Abrikosov

    Linkoping University, Linköping University

  Authors

  • Igor A. Abrikosov

    Linkoping University, Linköping University

  • Boburjon Mukhamedov

    Linköping University

  • Elisa Richards

    Linköping University

  • Amanda Ehn

    Linköping University

  • Marian Arale Brännvall

    Linköping University

  • Björn Alling

    Linköping Univerity, Linköping University

  • Ferenc Tasnádi

    Linköping University

  View abstract →

• Abstract Withdrawn

  ORAL Withdrawn

  March 18, 2025, 12:36 PM – March 18, 2025, 12:48 PM

  View abstract →

• Modeling Solvated Phosphoryl Transfer using Machine Learning Potentials and Transfer Learning

  ORAL

  March 18, 2025, 12:48 PM – March 18, 2025, 1:00 PM

  Presenters

  • Clay H Batton

    Stanford University

  Authors

  • Clay H Batton

    Stanford University

  • Norm M Tubman

    National Aeronautics and Space Administration (NASA)

  • Brenda M Rubenstein

    Brown University

  • Grant M Rotskoff

    Stanford University

  View abstract →

• Capturing the Vibrational Dynamics of Acene-Based Molecular Crystals with Machine Learning

  ORAL

  March 18, 2025, 1:00 PM – March 18, 2025, 1:12 PM

  Publication: Planned Paper by 12/2024 Machine Learning Force Fields for Acene-Based Molecular Crystal: Application to Host-Guest System

  Presenters

  • Burak Gurlek

    Max Planck Institute for the Structure & Dynamics of Matter

  Authors

  • Burak Gurlek

    Max Planck Institute for the Structure & Dynamics of Matter

  • Shubham Sharma

    Max Planck Institute for the Structure & Dynamics of Matter

  • Paolo Lazzaroni

    Max Planck Institute for the Structure & Dynamics of Matter

  • Angel Rubio

    Max Planck Institute for the Structure & Dynamics of Matter, Max Planck Institute for the Structure & Dynamics of Matter; Flatiron Institute's Center for Computational Quantum Physics (CCQ) & Initiative for Computational Catalysis (ICC)

  • Mariana Rossi

    Max Planck Institute for the Structure & Dynamics of Matter

  View abstract →

• On-the-fly Active Learning of ChIMES Force Fields for f-electron Materials

  ORAL

  March 18, 2025, 1:12 PM – March 18, 2025, 1:24 PM

  Presenters

  • Jared C Stimac

    Lawrence Livermore National Laboratory

  Authors

  • Jared C Stimac

    Lawrence Livermore National Laboratory

  • Nir Goldman

    Lawrence Livermore National Laboratory

  View abstract →

• Exploring transformations in elemental sulfur using a machine-learned interatomic potential

  ORAL

  March 18, 2025, 1:24 PM – March 18, 2025, 1:36 PM

  Presenters

  • Sonia Salomoni

    Sorbonne University

  Authors

  • Sonia Salomoni

    Sorbonne University

  • Marco A Saitta

    Sorbonne Univeristy

  • Frédéric Datchi

    Sorbonne University

  • Arthur France-Lanord

    Sorbonne University

  View abstract →