AI/ML for Autonomous Control and Atomistic Modeling

Presentations

• Machine Learning- and Feedback-Enhanced Dipole Trap Loading and Cooling

  ORAL · Invited

  March 17, 2025, 11:00 AM – March 17, 2025, 11:36 AM

  Publication: Xu, W., Šumarac, T., Qiu, E. H., Peters, M. L., Cantú, S. H., Li, Z., Menssen, A., Lukin, M. D., Colombo, S., & Vuletić, V. (2024). Bose-Einstein condensation by polarization gradient laser cooling. Physical Review Letters, 132(23), 233401.

  Presenters

  • Matthew Peters

    MIT

  Authors

  • Matthew Peters

    MIT

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• Artificial structures using reinforcement learning based matter manipulation

  ORAL

  March 17, 2025, 11:36 AM – March 17, 2025, 11:48 AM

  Presenters

  • Ganesh Narasimha

    Oak Ridge National Lab, Oak Ridge National Laboratory

  Authors

  • Ganesh Narasimha

    Oak Ridge National Lab, Oak Ridge National Laboratory

  • Mykola Telychko

    Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge National Laboratory

  • Wooin Yang

    University of Tennessee, Oak Ridge National Lab (ORNL)

  • Arthur P Baddorf

    Oak Ridge National Laboratory

  • An-Ping Li

    Oak Ridge National Laboratory

  • Rama Krishnan Vasudevan

    Oak Ridge National Laboratory

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• Automating Reactive Force Field Fitting to Model Bi₂Se₃/Nb Heterostructure Synthesis Conditions

  ORAL

  March 17, 2025, 11:48 AM – March 17, 2025, 12:00 PM

  Presenters

  • Ryan J Morelock

    Oak Ridge National Laboratory

  Authors

  • Ryan J Morelock

    Oak Ridge National Laboratory

  • Bagchi Soumendu

    Oak Ridge National Laboratory

  • Panchapakesan Ganesh

    Oak Ridge National Laboratory

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• On-the-fly digital twins of materials evolution using autonomous computational workflows at the Exascale

  ORAL

  March 17, 2025, 12:00 PM – March 17, 2025, 12:12 PM

  Presenters

  • Bagchi Soumendu

    Oak Ridge National Laboratory

  Authors

  • Bagchi Soumendu

    Oak Ridge National Laboratory

  • Ayana Ghosh

    Oak Ridge National Laboratory

  • Panchapakesan Ganesh

    Oak Ridge National Laboratory

  • Ryan J Morelock

    Oak Ridge National Laboratory

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• Enhancing Data-Driven Decision-Making in Chemical Manufacturing Industry: A Hybrid Predictive and Generative AI Decision Logic, Human-Centric Autonomous Workflow

  ORAL

  March 17, 2025, 12:12 PM – March 17, 2025, 12:24 PM

  Presenters

  • Jian Yang

    Westlake Chemical Corp.

  Authors

  • Jian Yang

    Westlake Chemical Corp.

  • Mike Dessauer

    Westlake Chemical Corp.

  • Constantyn Chalitsios

    Westlake Chemical Corp.

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• Generative Models for Atomistic Grain Boundaries with Score-based Denoiser Model

  ORAL

  March 17, 2025, 12:24 PM – March 17, 2025, 12:36 PM

  Presenters

  • Jiahao Chen

    University of California, Los Angeles

  Authors

  • Jiahao Chen

    University of California, Los Angeles

  • Daniel Schwalbe-Koda

    UCLA

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• Abstract Withdrawn

  ORAL Withdrawn

  March 17, 2025, 12:36 PM – March 17, 2025, 12:48 PM

  View abstract →

• CGDiFF: a Diffusion-model-based foundation model for protein CG Force Field parameterization

  ORAL

  March 17, 2025, 12:48 PM – March 17, 2025, 1:00 PM

  Publication: Liu, Yikai, et al. "EGDiff: An Experiment-Guided Diffusion model for protein conformational ensemble generation." bioRxiv (2024): 2024-10.

  Presenters

  • Yikai Liu

    Purdue University

  Authors

  • Yikai Liu

    Purdue University

  • Ming Chen

    Purdue University

  • Zongxin Yu

    Northwesternn University

  • Guang Lin

    Purdue University

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• Atomistic Machine Learning for Characterization & Synthesis Predictions

  ORAL

  March 17, 2025, 1:00 PM – March 17, 2025, 1:12 PM

  Presenters

  • Steven B Torrisi

    Toyota Research Institute (TRI)

  Authors

  • Steven B Torrisi

    Toyota Research Institute (TRI)

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• Multi-Objective Molecular Design Enhanced by Conditional Normalizing Flows

  ORAL

  March 17, 2025, 1:12 PM – March 17, 2025, 1:24 PM

  Presenters

  • Jiri Hostas

    National Research Council Canada

  Authors

  • Jiri Hostas

    National Research Council Canada

  • Mohammad Sajjad Ghaemi

    National Research Council Canada

  • Junan Lin

    National Research Council Canada

  • Hang Hu

    National Research Council of Canada

  • Anguang Hu

    Suffield Research Centre, DRDC

  • Hsu Kiang (James) Ooi

    National Research Council Canada

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• Machine-Learning Driven Ab Initio Enhanced Sampling of Heterogenous Catalytic Reactions

  ORAL

  March 17, 2025, 1:24 PM – March 17, 2025, 1:36 PM

  Publication: D. Kamp, X. Garcia, A. Yu, and E. M.Y. Lee, In preparation, 2024<br>E. M.Y. Lee, et al. Journal of Physical Chemistry Letters, 12, 2954-2962, 2021

  Presenters

  • Elizabeth M. Y. Lee

    University of California, Irvine

  Authors

  • Elizabeth M. Y. Lee

    University of California, Irvine

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• DP-GEN Machine Learning Force Fields for Ionic Liquid

  ORAL

  March 17, 2025, 1:36 PM – March 17, 2025, 1:48 PM

  Presenters

  • AnSeong Park

    Seoul Natl Univ

  Authors

  • AnSeong Park

    Seoul Natl Univ

  • Won Bo Lee

    Seoul National University, seoul national university

  View abstract →