Generative Models and Machine Learning in Chemical Physics II

Presentations

• Revisiting collective-variable guided sampling with normalizing flows

  ORAL · Invited

  March 20, 2025, 6:00 PM – March 20, 2025, 6:36 PM

  Publication: Tamagnone, Samuel, Alessandro Laio, and Marylou Gabrié. "Coarse-Grained Molecular Dynamics with Normalizing Flows." Journal of Chemical Theory and Computation, September 2, 2024. https://doi.org/10.1021/acs.jctc.4c00700.<br><br>Schönle, Christoph, Marylou Gabrié, Tony Lelièvre, and Gabriel Stoltz. "Sampling Metastable Systems Using Collective Variables and Jarzynski-Crooks Paths." arXiv, May 28, 2024. https://doi.org/10.48550/arXiv.2405.18160.

  Presenters

  • Marylou Gabrié

    École Normale Supérieure

  Authors

  • Marylou Gabrié

    École Normale Supérieure

  • Alessandro Laio

    SISSA, SISSA, Trieste, Italy

  • Tony Lelièvre

    ENPC

  • Christoph Schönle

    École Polytechnique

  • Gabriel Stoltz

    ENPC

  • Samuel Tamagnone

    SISSA

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• Aditi Krishnapriyan

  ORAL · Invited

  March 20, 2025, 6:36 PM – March 20, 2025, 7:12 PM

  Presenters

  • Aditi Krishnapriyan

    University of California, Berkeley

  Authors

  • Aditi Krishnapriyan

    University of California, Berkeley

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• Size-transferable prediction of excited state properties for molecular assemblies with machine-learned exciton model

  ORAL

  March 20, 2025, 7:12 PM – March 20, 2025, 7:24 PM

  Publication: F. Ren, X. Chen, F. Liu, Size-transferable prediction of excited state properties for molecular assemblies with machine-learned exciton model. ChemRxiv Preprint, DOI: 10.26434/chemrxiv-2024-x5ljd

  Presenters

  • Fang Liu

    Emory University

  Authors

  • Fang Liu

    Emory University

  • Fangning Ren

    Emory University

  • Xu Chen

    Emory University

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• Nonequilibrium force matching for alchemical free energy estimation

  ORAL

  March 20, 2025, 7:24 PM – March 20, 2025, 7:36 PM

  Publication: 1. "Fast alchemical free energy estimation through nonequilibrium force matching," by Jorge L. Rosa-Raíces and David T. Limmer, planned article, in preparation<br>2. "Variational time reversal for free-energy estimation in nonequilibrium steady states," by Jorge L. Rosa-Raíces and David T. Limmer, Physical Review E 110, 024120 (2024).

  Presenters

  • Jorge L Rosa-Raíces

    Department of Chemistry, University of California, Berkeley

  Authors

  • Jorge L Rosa-Raíces

    Department of Chemistry, University of California, Berkeley

  • David T Limmer

    Department of Chemistry, University of California, Berkeley, University of California, Berkeley

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• Accelerating materials discovery pipelines: Incorporating multimodal approaches from neutron scattering data to deep learning and high-accuracy first principles calculations to improve credible predictions

  ORAL

  March 20, 2025, 7:36 PM – March 20, 2025, 7:48 PM

  Presenters

  • Ada Sedova

    Oak Ridge National Laboratory

  Authors

  • Ada Sedova

    Oak Ridge National Laboratory

  • Santanu Roy

    Oak Ridge National Laboratory

  • Paul Kent

    Oak Ridge National Laboratory

  • Matthew R Ryder

    Oak Ridge National Laboratory

  • Craig Bridges

    Oak Ridge National Laboratory

  • Mark Coletti

    Oak Ridge National Laboratory

  • Christian Engelmann

    Oak Ridge National Laboratory

  • Mathieu Taillefumier

    ETH Zurich

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• Learning to shine: Neuroevolution for optical control of phase transitions

  ORAL

  March 20, 2025, 7:48 PM – March 20, 2025, 8:00 PM

  Presenters

  • Sraddha Agrawal

    Argonne National Laboratory

  Authors

  • Sraddha Agrawal

    Argonne National Laboratory

  • Stephen Whitelam

    Lawrence Berkeley National Laboratory

  • Pierre Darancet

    Argonne National Laboratory

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• Spatio-Temporal Characterization of Water Diffusion Anomalies in Saline Solutions Using Machine Learning Force Field

  ORAL

  March 20, 2025, 8:00 PM – March 20, 2025, 8:12 PM

  Publication: Spatio-Temporal Characterization of Water Diffusion Anomalies in Saline Solutions Using Machine Learning Force Field<br>( https://chemrxiv.org/engage/chemrxiv/article-details/6620bbf491aefa6ce1ccfdbc )

  Presenters

  • Ji Woong Yu

    Korea Institute for Advanced Study

  Authors

  • Ji Woong Yu

    Korea Institute for Advanced Study

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• Advancing Density Functional Theory for Chemically Accurate Reactive and Non-Reactive Condensed Phase Simulations with Machine Learning

  ORAL

  March 20, 2025, 8:12 PM – March 20, 2025, 8:24 PM

  Publication: [1] Lambros, E.; Dasgupta, S.; Palos, E.; Swee, S.; Hu, J.; Paesani, F. General Many-Body Framework for Data-Driven Potentials With Arbitrary Quantum Mechanical Accuracy: Water as a Case Study. J. Chem. Theory. Comput. 2021, 17, 5635–5650.<br>[2] Dasgupta, S.; Lambros, E.; Perdew, J. P.; Paesani, F. Elevating Density Functional Theory to Chemical Accuracy for Water Simulations Through a Density-Corrected Many-Body Formalism. Nat. Commun. 2021, 12, 6359.<br>[3] Dasgupta, S.; Shahi, C.; Bhetwal, P.; Perdew, J. P.; Paesani, F. How Good Is the Density-Corrected Scan Functional for Neutral and Ionic Aqueous Systems and What Is So Right About the Hartree–Fock Density? J. Chem. Theory. Comput. 2022, 18, 4745–4761.<br>[4] Dasgupta, S.; Cassone, G.; Paesani, F. Nuclear Quantum Effects and the Grotthuss Mechanism Dictate the pH of Liquid Water. ChemRxiv 2024

  Presenters

  • Saswata Dasgupta

    UC San Diego

  Authors

  • Saswata Dasgupta

    UC San Diego

  • Francesco Paesani

    University of California, San Diego

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• Machine learning: an alternative or aid to quantum calculations? Insights from effective Hamiltonians

  ORAL

  March 20, 2025, 8:24 PM – March 20, 2025, 8:36 PM

  Publication: Cignoni, E., Suman, D., Nigam, J., Cupellini, L., Mennucci, B., & Ceriotti, M. (2024). Electronic Excited States from Physically Constrained Machine Learning. ACS Central Science, 10(3), 637-648.

  Presenters

  • Jigyasa Nigam

    Massachusetts Institute of Technology

  Authors

  • Jigyasa Nigam

    Massachusetts Institute of Technology

  • Michele Ceriotti

    École Polytechnique Fédérale de Lausanne

  • Paolo Pegolo

    EPFL

  • Divya Suman

    EPFL

  • Edoardo Cignoni

    Universit`a di Pisa

  • Hanna Türk

    EPFL

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• Fused Convolution and Attention Graph Neural Networks (FCAtGNN) Accelerates Eliashberg Spectral Function Predictions for Superconductors

  ORAL

  March 20, 2025, 8:36 PM – March 20, 2025, 8:48 PM

  Presenters

  • Mohammed S Al-Fahdi

    University of South Carolina

  Authors

  • Mohammed S Al-Fahdi

    University of South Carolina

  • Ming Hu

    University of South Carolina

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• Open Materials Generation using Stochastic Interpolant to Discover New Superconductors

  ORAL

  March 20, 2025, 8:48 PM – March 20, 2025, 9:00 PM

  Presenters

  • Pawan Prakash

    University of Florida

  Authors

  • Pawan Prakash

    University of Florida

  • Eric Fuemmeler

    University of Minnesota

  • Amit Gupta

    University of Minnesota

  • Philipp Hoellmer

    New York University, New York University (NYU)

  • Thomas Egg

    New York University, New York University (NYU)

  • Maya M Martirossyan

    New York University, Cornell University, Department of Materials Science and Engineering, Cornell University, Ithaca, NY; Center for Soft Matter Research, Department of Physics, New York University, New York, NY

  • Gregory Wolfe

    New York University, New York University (NYU)

  • Adrian E Roitberg

    University of Florida

  • George Karypis

    University of Minnesota

  • Mingjie Liu

    University of Florida

  • Mark K Transtrum

    Brigham Young University

  • Ellad B Tadmor

    University of Minnesota

  • Stefano Martiniani

    New York University (NYU)

  • Richard G Hennig

    University of Florida, Department of Materials Science and Engineering, University of Florida

  View abstract →