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, 8:00 AM – March 18, 2025, 8:12 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, 8:12 AM – March 18, 2025, 8:24 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, 8:24 AM – March 18, 2025, 8:36 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, 8:36 AM – March 18, 2025, 8:48 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, 8:48 AM – March 18, 2025, 9:00 AM

  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, 9:00 AM – March 18, 2025, 9:12 AM

  View abstract →

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

  ORAL

  March 18, 2025, 9:12 AM – March 18, 2025, 9:24 AM

  Publication: Liquid structure of LiF – BeF2 molten salts via
  neutron and X-ray scattering and neural-network
  based molecular dynamics, and structural
  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, 9:24 AM – March 18, 2025, 9:36 AM

  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, 9:36 AM – March 18, 2025, 9:48 AM

  View abstract →

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

  ORAL

  March 18, 2025, 9:48 AM – March 18, 2025, 10:00 AM

  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, 10:00 AM – March 18, 2025, 10:12 AM

  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, 10:12 AM – March 18, 2025, 10:24 AM

  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, 10:24 AM – March 18, 2025, 10:36 AM

  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 →