QSPR and Nano-QSPR: Which One Is Common? The Case of Fullerenes Solubility

IF 3.1 4区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Inorganics Pub Date : 2023-08-21 DOI:10.3390/inorganics11080344

A. Toropova, A. Toropov, N. Fjodorova

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引用次数: 0

Abstract

Background: The system of self-consistent models is an attempt to develop a tool to assess the predictive potential of various approaches by considering a group of random distributions of available data into training and validation sets. Considering many different splits is more informative than considering a single model. Methods: Models studied here build up for solubility of fullerenes C60 and C70 in different organic solvents using so-called quasi-SMILES, which contain traditional simplified molecular input-line entry systems (SMILES) incorporated with codes that reflect the presence of C60 and C70. In addition, the fragments of local symmetry (FLS) in quasi-SMILES are applied to improve the solubility’s predictive potential (expressed via mole fraction at 298’K) models. Results: Several versions of the Monte Carlo procedure are studied. The use of the fragments of local symmetry along with a special vector of the ideality of correlation improves the predictive potential of the models. The average value of the determination coefficient on the validation sets is equal to 0.9255 ± 0.0163. Conclusions: The comparison of different manners of the Monte Carlo optimization of the correlation weights has shown that the best predictive potential was observed for models where both fragments of local symmetry and the vector of the ideality of correlation were applied.

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QSPR和纳米QSPR:哪个更常见?富勒烯溶解度的例子

背景:自洽模型系统试图开发一种工具，通过将一组随机分布的可用数据纳入训练和验证集，来评估各种方法的预测潜力。考虑许多不同的分裂比考虑单个模型更有信息量。方法:本文研究的富勒烯C60和C70在不同有机溶剂中的溶解度模型使用所谓的准SMILES，该模型包含传统的简化分子输入线输入系统(SMILES)，其中包含反映C60和C70存在的代码。此外，准smiles中的局部对称片段(FLS)被应用于提高溶解度的预测电位(通过298'K时的摩尔分数表示)模型。结果:研究了几种版本的蒙特卡罗程序。利用局部对称碎片和相关理想性的特殊向量，提高了模型的预测潜力。验证集上的决定系数平均值为0.9255±0.0163。结论:通过对相关权值的不同蒙特卡罗优化方式的比较，发现同时应用局部对称片段和相关理想性向量的模型具有最佳的预测潜力。

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来源期刊

Inorganics Chemistry-Inorganic Chemistry

CiteScore

2.80

自引率

10.30%

发文量

193

审稿时长

6 weeks

期刊介绍： Inorganics is an open access journal that covers all aspects of inorganic chemistry research. Topics include but are not limited to: synthesis and characterization of inorganic compounds, complexes and materials structure and bonding in inorganic molecular and solid state compounds spectroscopic, magnetic, physical and chemical properties of inorganic compounds chemical reactivity, physical properties and applications of inorganic compounds and materials mechanisms of inorganic reactions organometallic compounds inorganic cluster chemistry heterogenous and homogeneous catalytic reactions promoted by inorganic compounds thermodynamics and kinetics of significant new and known inorganic compounds supramolecular systems and coordination polymers bio-inorganic chemistry and applications of inorganic compounds in biological systems and medicine environmental and sustainable energy applications of inorganic compounds and materials MD