Machine Learning for Atomistic Simulation I: Applications in Materials Science

Presentations

• Towards reliable AI for materials discovery

  ORAL · Invited

  March 17, 2025, 2:30 PM – March 17, 2025, 3:06 PM

  Presenters

  • Bowen Deng

    Lawrence Berkeley National Laboratory

  Authors

  • Bowen Deng

    Lawrence Berkeley National Laboratory

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• A data-driven approach for the guided regulation of exposed facets in nanoparticles

  ORAL

  March 17, 2025, 3:06 PM – March 17, 2025, 3:18 PM

  Publication: 1. Huang, L. et al. Shape regulation of high-index facet nanoparticles by dealloying. Science 365, 1159–1163 (2019).<br>2. Ji, L. et al. Shape reconstruction from commercial Pt/C to high-index Pt/C for advanced electrocatalysts. ACS Catal. 13, 13846–13855 (2023).<br>3. Huang, L. et al. High-index-facet metal-alloy nanoparticles as fuelcell electrocatalysts. Adv. Mater. 32, e2002849 (2020).<br>4. Huang, L. et al. Multimetallic high-index faceted heterostructured nanoparticles. J. Am. Chem. Soc. 142, 4570–4575 (2020).<br>5. Shen, B. et al. Crystal structure engineering in multimetallic high-index facet nanocatalysts. Proc. Natl Acad. Sci. USA 118, e2105722118 (2021).

  Presenters

  • Dohun Kang

    Northwestern University

  Authors

  • Dohun Kang

    Northwestern University

  • Zihao Ye

    Northwestern University

  • Bo Shen

    Northwestern University

  • Jiahong Shen

    Northwestern University

  • Jin Huang

    Northwestern University

  • Zhe Wang

    Northwestern University

  • Liliang Huang

    Northwestern University

  • Carolin Wahl

    Northwestern University

  • Donghoon Shin

    Northwestern University

  • Christopher M Wolverton

    Northwestern University

  • Chad A Mirkin

    Northwestern University

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• Rapid Design of 2D Materials and Interfaces for AI/ML applications with mat3ra-made.

  ORAL

  March 17, 2025, 3:18 PM – March 17, 2025, 3:30 PM

  Presenters

  • Vsevolod (Seth) Biryukov

    Exabyte Inc.

  Authors

  • Timur Bazhirov

    Exabyte Inc

  • Vsevolod (Seth) Biryukov

    Exabyte Inc.

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• Grain Boundary Movement in Single-Layer Hexagonal Boron Nitride: Insights from Molecular Dynamics Simulation using Machine-Learned Potentials.

  ORAL

  March 17, 2025, 3:30 PM – March 17, 2025, 3:42 PM

  Presenters

  • John W Janisch

    University of Central Florida

  Authors

  • John W Janisch

    University of Central Florida

  • Duy Le

    University of Central Florida

  • Talat S Rahman

    University of Central Florida

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• Machine-Learning Interatomic Potential for Twisted Hexagonal Boron Nitride: Polarization Analysis and Structural Insights

  ORAL

  March 17, 2025, 3:42 PM – March 17, 2025, 3:54 PM

  Publication: This work is in the final process before submission, which will happen before the conference.

  Presenters

  • Wilson E Nieto Luna

    University of Antwerp

  Authors

  • Wilson E Nieto Luna

    University of Antwerp

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• Modeling Platinum-Functionalized Graphene for Hydrogen Sensing and Storage Using Machine Learning Potentials

  ORAL

  March 17, 2025, 3:54 PM – March 17, 2025, 4:06 PM

  Presenters

  • Akram Ibrahim

    University of Maryland Baltimore County

  Authors

  • Akram Ibrahim

    University of Maryland Baltimore County

  • Ahmed Abdelaziz

    Planetary Environments Laboratory, NASA Goddard Space Flight Center, 8800 Greenbelt Road, Greenbelt, MD 20771, USA

  • Mahmooda Sultana

    Planetary Environments Laboratory, NASA Goddard Space Flight Center, 8800 Greenbelt Road, Greenbelt, MD 20771, USA

  • Can Ataca

    University of Maryland Baltimore County

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• Surface Tension Calculations in Liquid Metals Using First Principles and Machine Learning

  ORAL

  March 17, 2025, 4:06 PM – March 17, 2025, 4:18 PM

  Presenters

  • Netanela Cohen

    Tel Aviv University

  Authors

  • Netanela Cohen

    Tel Aviv University

  • Oswaldo Dieguez

    Tel Aviv University

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• Evaluating the performance of equivariant neural network force fields on point defects in solids

  ORAL

  March 17, 2025, 4:18 PM – March 17, 2025, 4:30 PM

  Presenters

  • Seán R Kavanagh

    Harvard University

  Authors

  • Seán R Kavanagh

    Harvard University

  • Boris Kozinsky

    Harvard University

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• Abstract Withdrawn

  ORAL Withdrawn

  March 17, 2025, 4:30 PM – March 17, 2025, 4:42 PM

  View abstract →

• Ferroelectric dipole spiral with giant piezoelectric effects predicted with machine learning potential

  ORAL

  March 17, 2025, 4:42 PM – March 17, 2025, 4:54 PM

  Publication: [1] Jing Wu (武静)†, Jiyuan Yang (杨季元)†, Yuan-Jinsheng Liu (刘袁今生)†, Duo Zhang (张铎), Yudi Yang (杨雨迪), Yuzhi Zhang (张与之), Linfeng Zhang (张林峰), and Shi Liu* (刘仕), Phys. Rev. B 108, L180104 (2023) <br>[2] Yihao Hu, Jiyuan Yang, Shi Liu*, Phys. Rev. Lett. 133, 046802 (2024)

  Presenters

  • Shi Liu

    Westlake University

  Authors

  • Shi Liu

    Westlake University

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• The Phase Behavior of CO₂ and H₂O mixtures using Ab Initio-based Machine Learning Models

  ORAL

  March 17, 2025, 4:54 PM – March 17, 2025, 5:06 PM

  Presenters

  • Marcos Molina

    Princeton University

  Authors

  • Marcos Molina

    Princeton University

  • Athanassios Z Panagiotopoulos

    Princeton University

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• Abstract Withdrawn

  ORAL Withdrawn

  March 17, 2025, 5:06 PM – March 17, 2025, 5:18 PM

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• Elucidating interfacial reaction and diffusion mechanisms with unsupervised characterization of ML-driven molecular simulations

  ORAL

  March 17, 2025, 5:18 PM – March 17, 2025, 5:30 PM

  Presenters

  • Laura Zichi

    Harvard University

  Authors

  • Laura Zichi

    Harvard University

  • Matteo Carli

    Harvard University

  • Jingxuan Ding

    Harvard University

  • Menghang Wang

    Harvard University

  • Yu Xie

    Harvard University

  • Boris Kozinsky

    Harvard University

  View abstract →