Emergent Topics in Machine Learning for Molecular Systems and Materials

INVITED · Q43 · ID: 1850267

Presentations

  • Ab initio-driven machine-learning models for aqueous systems, interfaces, and molten salts

    ORAL · Invited

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    Publication: 1. I. Sanchez-Burgos, M. C. Muniz, J. R. Espinosa, and A. Z. Panagiotopoulos, "A Deep Potential Model for Liquid-vapor Equilibrium and Cavitation Rates of Water," J. Chem. Phys. (2023). https://doi.org/10.1063/5.0144500
    2. T. E. Gartner, P. M. Piaggi, R. Car, A. Z. Panagiotopoulos and P. G. Debenedetti, "Liquid-Liquid Transition in Water from First Principles," Phys. Rev. Lett., 129: 255702 (2022). http://dx.doi.org/10.1103/PhysRevLett.129.255702
    3. R. Mathur, M. Muniz, S. Yue, R. Car, and A. Z. Panagiotopoulos, "First-principles-based Machine Learning Models for Phase Behavior and Transport Properties of CO2," J. Phys. Chem. B, https://doi.org/10.1021/acs.jpcb.3c04629 (2023).
    4. A. Z. Panagiotopoulos and S. Yue, "Dynamics of Aqueous Electrolyte Solutions: Challenges for Simulations," J. Phys. Chem. B 127: 430-37 (2023). https://doi.org/10.1021/acs. jpcb.2c07477
    5. P. M. Piaggi, J. Weis, A. Z. Panagiotopoulos, P. G. Debenedetti, and R. Car, "Homogeneous ice nucleation in an ab initio machine-learning model of water," Proc. Natl. Acad. Sci., 119: e2207294119 (2022). https://doi.org/10.1073/pnas.2207294119

    Presenters

    • Athanassios Panagiotopoulos

      Princeton University

    Authors

    • Athanassios Panagiotopoulos

      Princeton University

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  • Self-assembly of electronic materials and the power of machine learning

    ORAL · Invited

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    Publication: M. Sharma Priyadarshini, O.V. Romiluyi, Y. Wang, K. Miskin, P. Clancy. A new approach to incorporate physical domain knowledge for Bayesian optimization searches in high-dimensional chemical materials system, under revision (2023)

    Presenters

    • Paulette Clancy

      The Johns Hopkins University

    Authors

    • Paulette Clancy

      The Johns Hopkins University

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  • Mary Jo Ondrechen

    ORAL · Invited

    –

    Publication: "Identification and characterization of alternative sites and molecular probes for SARS-CoV-2 target proteins," Suhasini M. Iyengar, Kelly K. Barnsley, Hoang Yen Vu, Ian Jef A. Bongalonta, Alyssa S. Herrod, Jasmine A. Scott, Mary Jo Ondrechen, Frontiers in Chemistry 10, https://doi.org/10.3389/fchem.2022.1017394 (2022).
    "Functional annotation of haloacid dehalogenase superfamily structural genomics proteins," Lakindu S. Pathira Kankanamge, Lydia A. Ruffner, Mong Mary Touch, Manuel Pina, Penny J. Beuning and Mary Jo Ondrechen, Biochemical Journal 480, 1553-1569 (2023).

    Presenters

    • Mary Jo Ondrechen

      Northeastern University

    Authors

    • Mary Jo Ondrechen

      Northeastern University

    • Lakindu Pathira Kankanamge

      Northeastern University

    • Atif Shafique

      Northeastern University

    • Suhasini M Iyengar

      Northeastern University

    • Kelly K Barnsley

      Northeastern University

    • Penny J Beuning

      Northeastern University

    View abstract →