Artificial Neural Network and Multiple Linear Regression for Prediction and Classification of Sustainability of Sodium and Potassium Coronates

• Published in: Russian journal of general chemistry 2019-07, Vol.89 (7), p.1438-1446
• Main Author: Bondarev, N. V.
• Format: Article
• Language: English
• Subjects: Acetone; Acetonitrile; Algorithms; Artificial neural networks; Chemistry; Chemistry and Materials Science; Chemistry/Food Science; Classification; Comparative analysis; Data mining; Ethanol; Linearity; Machine learning; Multilayer perceptrons; Neural networks; Potassium; Predictions; Regression; Regression analysis; Sodium; Solvents; Stability analysis; Stability constants; Sustainable development
• ISSN: 1070-3632; 1608-3350
• DOI: 10.1134/S1070363219070144

Models of multiple linear regression and multilayer artificial neural network have been developed for modeling and predicting the stability constants of sodium and potassium coronates basing on the properties of aqueous-organic solvents (water-methanol, water-propan-2-ol, water-acetonitrile, and water-acetone). The values of the coronates stability constants in water-ethanol solvents have been predicted, and the predictions of the models of multiple linear regression and an artificial neural network models have been compared. The contributions of electrostatic, cohesive, and electron-donating interactions to the increase in the stability of the coronates have been quantitatively assessed basing on the models of multiple linear regression and the principle of free energies linearity. Neural network models based on unsupervised (multilayer perceptrons) and supervised (Kohonen networks) learning algorithms have been developed to classify the stability of sodium and potassium coronates. The neural network classifiers have fully confirmed the classification of the coronated stability via the k -means exploration method.