Machine Learning and Optimization for Accelerating Polymer Physics

Presentations

• Modeling polymer degradation at the intersection of molecular simulations and machine learning

  ORAL · Invited

  March 20, 2025, 11:30 AM – March 20, 2025, 12:06 PM

  Presenters

  • Thomas E Gartner

    • Lehigh University

  Authors

  • Thomas E Gartner

    • Lehigh University

  View abstract →

• Machine Learning Driven Genetic Algorithm Optimization for Polymer Membrane Design

  ORAL

  March 20, 2025, 12:06 PM – March 20, 2025, 12:18 PM

  Publication: 1) Machine learning-guided discovery of polymer membranes for CO2 separation with genetic algorithm
  2) Machine learning-based discovery of molecular descriptors that control polymer gas permeation

  Presenters

  • Yasemin Basdogan

    • University of Rochester

  Authors

  • Yasemin Basdogan

    • University of Rochester

  • Zhen-Gang Wang

    • Caltech
    • California Institute of Technology

  • Sanat K Kumar

    • Columbia University

  • Matthew R Carbone

    • Brookhaven National Lab

  View abstract →

• Deep Generative Models for Dense Polymer Systems

  ORAL

  March 20, 2025, 12:18 PM – March 20, 2025, 12:30 PM

  Publication: Deep Generative Models for Dense Polymer Systems

  Presenters

  • Pietro Chiarantoni

    • Temple University

  Authors

  • Pietro Chiarantoni

    • Temple University

  • Oscar Serra

    • Temple University

  • Mark DelloStritto

    • Temple University

  • Surya Choutipalli

    • Temple University

  • Mohammad Erfan Mowlaei

    • Temple University

  • Vincenzo Carnevale

    • Temple University

  View abstract →

• Abstract Withdrawn

  ORAL · Withdrawn

  March 20, 2025, 12:30 PM – March 20, 2025, 12:42 PM

  View abstract →

• Graph-Based Machine Learning for Multicomponent Polymer Solution Phase Diagram Predictions

  ORAL

  March 20, 2025, 12:42 PM – March 20, 2025, 12:54 PM

  Presenters

  • Jeffrey G Ethier

    • Air Force Research Laboratory (AFRL)

  Authors

  • Jeffrey G Ethier

    • Air Force Research Laboratory (AFRL)

  • Thomas Lu

    • Carnegie Mellon University

  • Richard A Vaia

    • Air Force Research Laboratory (AFRL)

  • Aarti Singh

    • Carnegie Mellon University

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• Bayesian Optimization for Polymer Blend Phase Boundary Detection: Benchmarking with a Simulated Ground Truth Model

  ORAL

  March 20, 2025, 12:54 PM – March 20, 2025, 1:06 PM

  Presenters

  • Justin C Hughes

    • University of Pennsylvania

  Authors

  • Justin C Hughes

    • University of Pennsylvania

  • Yvonne Zagzag

    • University of Pennsylvania

  • Pavel Shapturenka

    • National Institute of Standards and Technology
    • University of Pennsylvania

  • Dylan York

    • University of Pennsylvania

  • Chinedum O Osuji

    • University of Pennsylvania

  • Kevin G Yager

    • Brookhaven National Laboratory (BNL)

  • Russell John Composto

    • University of Pennsylvania

  View abstract →

• Monte Carlo Simulation and Machine Learning-Assisted Scattering Analysis of Mechanically Driven Polymers

  ORAL

  March 20, 2025, 1:06 PM – March 20, 2025, 1:18 PM

  Publication: Off-Lattice Markov Chain Monte Carlo Simulations of Mechanically Driven Polymers (https://doi.org/10.48550/arXiv.2409.15223)
  Machine Learning Inversion from Scattering for Mechanically Driven Polymers (https://doi.org/10.48550/arXiv.2410.05574)

  Presenters

  • Lijie Ding

    • Oak Ridge National Laboratory

  Authors

  • Lijie Ding

    • Oak Ridge National Laboratory

  • Chi-Huan Tung

    • Oak Ridge National Laboratory

  • Bobby G Sumpter

    • Oak Ridge National Laboratory

  • Wei-Ren Chen

    • Oak Ridge National Lab

  • Changwoo Do

    • Oak Ridge National Lab
    • Oak Ridge National Laboratory

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• A Bayesian Inference Approach to Accurately Fit the Glass Transition from Noisy Experimental Data

  ORAL

  March 20, 2025, 1:18 PM – March 20, 2025, 1:30 PM

  Presenters

  • James H Merrill

    • Emory University

  Authors

  • James H Merrill

    • Emory University

  • Yixuan Han

    • Emory University

  • Connie B Roth

    • Emory University

  View abstract →

• Uncertainty Quantification in Machine Learning for Glass Transition Temperature Prediction of Polymers

  ORAL

  March 20, 2025, 1:30 PM – March 20, 2025, 1:42 PM

  Publication: Tang, Hao, Tianle Yue, and Ying Li. "Uncertainty Quantification in Machine Learning for Glass Transition Temperature Prediction of Polymers." (2024).

  Presenters

  • Hao Tang

    • University of Wisconsin-Madison

  Authors

  • Hao Tang

    • University of Wisconsin-Madison

  • Tianle Yue

    • University of Wisconsin-Madison

  • Ying Li

    • University of Wisconsin - Madison

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• PolyUniverse: generation of a large-scale polymer library using rule-based polymerization reactions for polymer informatic

  ORAL

  March 20, 2025, 1:42 PM – March 20, 2025, 1:54 PM

  Publication: Yue, Tianle, Jianxin He, and Ying Li. "PolyUniverse: Generation of a Large-scale Polymer Library Using Rule-Based Polymerization Reactions for Polymer Informatics."

  Presenters

  • Tianle Yue

    • University of Wisconsin-Madison

  Authors

  • Tianle Yue

    • University of Wisconsin-Madison

  • Ying Li

    • University of Wisconsin - Madison

  • Jianxin He

    • University of Wisconsin-Madison

  View abstract →

• Functional monomer design for synthetically accessible polymers

  ORAL

  March 20, 2025, 1:54 PM – March 20, 2025, 2:06 PM

  Publication: [1] Kim, S.; Schroeder, C.M.; Jackson, N.E. "Functional Monomer Design for Synthetically Accessible Polymers", submitted (2024)

  Presenters

  • Seonghwan Kim

    • University of Illinois at Urbana-Champaign

  Authors

  • Seonghwan Kim

    • University of Illinois at Urbana-Champaign

  • Charles M Schroeder

    • University of Illinois at Urbana-Champaign

  • Nicholas E Jackson

    • University of Illinois at Urbana-Champaign

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• Enhancing Polymer Design with Fine-Tuned Large Language Models: Bridging Chemical and Natural Languages

  ORAL

  March 20, 2025, 2:06 PM – March 20, 2025, 2:18 PM

  Presenters

  • Yuan Tian

    • University of Chicago
    • The University of Chicago

  Authors

  • Yuan Tian

    • University of Chicago
    • The University of Chicago

  • Gustavo R Perez-Lemus

    • University of Chicago

  • Pablo Zubieta

    • University of Chicago

  • Heyi Liang

    • University of Chicago

  • Juan J De Pablo

    • University of Chicago

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• BARCODE: Biomaterial Activity Readouts to Categorize, Optimize, Design and Engineer for high throughput screening and characterization of dynamically restructuring soft materials

  ORAL

  March 20, 2025, 2:18 PM – March 20, 2025, 2:30 PM

  Presenters

  • Qiaopeng Chen

    • University of California, Santa Barbara

  Authors

  • Qiaopeng Chen

    • University of California, Santa Barbara

  View abstract →