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    A GNN-Based QSPR Model for Surfactant Properties by Seokgyun Ham, Xin Wang, Hongwei Zhang, Brian Lattimer, Rui Qiao

    Published 2024-11-01
    “…However, the relationship between surfactant structure and these properties is complex and difficult to predict theoretically. Here, we develop a graph neural network (GNN)-based quantitative structure–property relationship (QSPR) model to predict the CMC, <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msub><mrow><mi>γ</mi></mrow><mrow><mi>c</mi><mi>m</mi><mi>c</mi></mrow></msub></mrow></semantics></math></inline-formula>, and <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msub><mrow><mi>Γ</mi></mrow><mrow><mi>m</mi><mi>a</mi><mi>x</mi></mrow></msub></mrow></semantics></math></inline-formula>. …”
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