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Understanding and predicting the physicochemical properties of mixed surfactant systems is a core challenge in colloid chemistry and industrial applications, due to their diverse types, variable ratios, and the multifaceted mixed interaction mechanisms. This work innovatively constructed a mixed surfactant dataset, breaking through the dual limitations of data scarcity and theoretical simplifications in traditional methods, and established a machine learning framework guided by quantitative structure–property relationship (QSPR). By theoretically correcting surface tension data, the XGBoost model achieved prediction accuracy with R2 of 0.9994 and MSE of 0.0676. The transfer learning strategy was combined to solve the generalization challenge across different concentrations and ratios. Multi-scale feature importance analysis revealed that concentration, ratio, and interaction parameters, as introduced descriptors, significantly affected the prediction of surface tension in the mixed system. This research provided a quantitative basis for low concentration, high efficiency formulation designed and offered an effective and cost-efficient tool for mixed surfactants in both research and industry. © 2025 Elsevier B.V.
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Colloids and Surfaces A: Physicochemical and Engineering Aspects
ISSN: 0927-7757
Year: 2025
Volume: 727
4 . 9 0 0
JCR@2023
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ESI Highly Cited Papers on the List: 0 Unfold All
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