SPT-NRTL: A physics-guided machine learning model to predict thermodynamically consistent activity coefficients

The data repository contains the following: Database of 100 Mio. sets of NRTL Parameters predicted using SPT-NRTL Jupyter notebook to get the corresponding NRTL parameters for given SMILES code combination Lookup table to match the SMILES codes with the corresponding hashs used for the file names The work is part of the following publication: https://doi.org/10.1016/j.fluid.2023.113731本数据集仓库包含以下内容： 基于SPT-NRTL模型预测得到的1亿组NRTL参数数据库 可针对给定SMILES编码（Simplified Molecular Input Line Entry System）组合获取对应NRTL参数的Jupyter Notebook脚本 用于将SMILES编码与文件名所对应哈希值进行匹配的查找表 本工作关联如下已发表学术论文：https://doi.org/10.1016/j.fluid.2023.113731