arXiv:2607.19114cs.LGphysics.chem-ph2026-07

用机器学习补全电解质参数,一键预测数千种溶液的活性。

Predicting Activities in Aqueous Electrolyte Solutions with Hybrid Machine Learning

论文配图:Predicting Activities in Aqueous Electrolyte Solutions with Hybrid Machine Learning
图 1 · 摘自论文原文
  • 结合物理模型与矩阵补全算法,自动推断电解质参数。
  • 可预测9296种电解质在298K下的浓度依赖活性,准确率高。
  • 适合化工、环境等领域需快速估算溶液性质的研究者。

水溶液中离子活度和渗透系数是工业与自然过程建模的关键参数。传统模型如Bromley需针对每种电解质拟合实验数据,无法预测未研究体系。现有预测方法多受限于范围或依赖离子特异性描述符。本文提出Bromley-MCM混合模型,将物理模型Bromley与机器学习矩阵补全法(MCM)结合,利用电解质参数可构建成阳离子-阴离子矩阵的特性,解决大量电解质参数缺失的稀疏性问题。该模型在298 K下基于杜伊斯堡数据银行的478种电解质实验数据(包括平均离子活度系数和渗透系数)进行端到端训练,最终获得包含83种阳离子和112种阴离子的完整参数矩阵,实现对9,296种电解质水溶液在298 K下的浓度依赖活性一致预测,显著扩展了Bromley模型的应用范围,且在训练外电解质上验证了高精度。

原文摘要 · Abstract (English)

Activities in aqueous electrolyte solutions, usually described by ionic activity and osmotic coefficients, are important properties for modeling many processes in industry and nature. Established activity models, such as those of Pitzer or Bromley, require fitting to experimental data for each electrolyte of interest and thus cannot predict properties for unstudied systems. While some predictive approaches exist, they are typically limited in scope and rely on additional ion-specific descriptors. In this work, we introduce a new hybrid model that combines the physics-based Bromley model with a matrix completion method (MCM) from machine learning. The MCM is employed to predict the electrolyte-specific parameters of the Bromley model, exploiting the fact that these parameters can be arranged in a matrix with cations and anions as rows and columns, respectively. Due to the lack of experimental data for many electrolytes, the initial parameter matrix is sparsely populated, making the prediction of the Bromley parameters for unstudied electrolytes a matrix completion problem. The hybrid model, Bromley-MCM, was trained end-to-end on experimental data for mean ionic activity coefficients and osmotic coefficients of aqueous solutions of 478 electrolytes at 298 K from the Dortmund Data Bank. As output, we obtain a completed matrix of Bromley parameters for 83 cations and 112 anions, enabling consistent prediction of concentration-dependent activities in aqueous solutions of 9,296 electrolytes at 298~K. This substantially extends the applicability of the Bromley model while maintaining high predictive accuracy, as demonstrated through evaluations on electrolytes excluded from model training.

机器学习电解质物理模型参数预测

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