Compatibility Model between Encapsulant Compounds and Antioxidants by the Implementation of Machine Learning

Abstract

The compatibility between antioxidant compounds (ACs) and wall materials (WMs) is one of the most crucial aspects of the encapsulation process, as the encapsulated compounds’ stability depends on the affinity between the compounds, which is influenced by their chemical properties. A compatibility model between the encapsulant and antioxidant chemicals was built using machine learning (ML) to discover optimal matches without costly and time-consuming trial-and-error experiments. The attributes of the required antioxidant and wall material components were recollected, and two datasets were constructed. As a result, a tying process was performed to connect both datasets and identify significant relationships between parameters of ACs and WMs to define the compatibility or incompatibility of the compounds, as this was necessary to enrich the dataset by incorporating decoys. As a result, a simple statistical analysis was conducted to examine the indicated correlations between variables, and a Principal Component Analysis (PCA) was performed to reduce the dimensionality of the dataset without sacrificing essential information. The K-nearest neighbor (KNN) algorithm was used and designed to handle the classification problems of the compatibility of the combinations to integrate ML in the model. In this way, the model accuracy was 0.92, with a sensitivity of 0.84 and a specificity of 1. These results indicate that the KNN model performs well, exhibiting high accuracy and correctly classifying positive and negative combinations as evidenced by the sensitivity and specificity scores.

Keywords

• antioxidant compounds
• encapsulant compounds
• wall materials
• decoys
• principal component analysis
• machine learning