Quasi-SMILES as a basis to build up models of endpoints for nanomaterials

Simplified molecular input-line entry system (SMILES) is a format for representing of the molecular structure. Quasi-SMILES is an extended format for representing molecular structure data and some eclectic data, which in principle could be applied to improve a model's predictive potential. Nano-quantitative structure–property relationships (nano-QSPRs) for energy gap (<i>E_g</i>, eV) of the metals oxide nanoparticles based on the quasi-SMILES give a predictive model for <i>E_g</i>, characterized by the following statistical quality for external validation set n = 22, R²= 0.83, RMSE = 0.267.

简化分子线性输入规范（Simplified molecular input-line entry system, SMILES）是一种用于表征分子结构的格式。准SMILES（Quasi-SMILES）是一类扩展格式，可用于表示分子结构数据及部分复合数据，原则上可用于提升模型的预测性能。基于准SMILES构建的、针对金属氧化物纳米颗粒能隙（E_g，单位：电子伏特，eV）的纳米定量构效关系（nano-QSPRs）模型，可实现对E_g的预测；该模型在样本量为22的外部验证集上的统计性能表现为：决定系数R²=0.83，均方根误差RMSE=0.267。