Exploring optimization strategies for support vector machine-based half-cell potential prediction

Purpose

This study aims to assess support vector machine (SVM) models' predictive ability to estimate half-cell potential (HCP) values from input parameters by using Bayesian optimization, grid search and random search.

Design/methodology/approach

A data set with 1,134 rows and 6 columns is used for principal component analysis (PCA) to minimize dimensionality and preserve 95% of explained variance. HCP is output from temperature, age, relative humidity, X and Y lengths. Root mean square error (RMSE), R-squared, mean squared error (MSE), mean absolute error, prediction speed and training time are used to measure model effectiveness. SHAPLEY analysis is also executed.

Findings

The study reveals variations in predictive performance across different optimization methods, with RMSE values ranging from 18.365 to 30.205 and R-squared values spanning from 0.88 to 0.96. Additionally, differences in training times, prediction speeds and model complexities are observed, highlighting the trade-offs between model accuracy and computational efficiency.

Originality/value

This study contributes to the understanding of SVM model efficacy in HCP prediction, emphasizing the importance of optimization techniques, model complexity and dimensionality reduction methods such as PCA.