Optimizing Neural Networks for Chemical Reaction Prediction: Insights from Methylene Blue Reduction Reactions.

This paper offers a thorough investigation of hyperparameter tuning for neural network architectures using datasets encompassing various combinations of Methylene Blue (MB) Reduction by Ascorbic Acid (AA) reactions with different solvents and concentrations. The aim is to predict coefficients of decay plots for MB absorbance, shedding light on the complex dynamics of chemical reactions. Our findings reveal that the optimal model, determined through our investigation, consists of five hidden layers, each with sixteen neurons and employing the Swish activation function. This model yields an NMSE of 0.05, 0.03, and 0.04 for predicting the coefficients A, B, and C, respectively, in the exponential decay equation A + B · e-x/C. These findings contribute to the realm of drug design based on machine learning, providing valuable insights into optimizing chemical reaction predictions.

Estimation and Prediction of the Polymers' Physical Characteristics Using the Machine Learning Models.

This article investigates the utility of machine learning (ML) methods for predicting and analyzing the diverse physical characteristics of polymers. Leveraging a rich dataset of polymers' characteristics, the study encompasses an extensive range of polymer properties, spanning compressive and tensile strength to thermal and electrical behaviors. Using various regression methods like Ensemble, Tree-based, Regularization, and Distance-based, the research undergoes thorough evaluation using the most common quality metrics. As a result of a series of experimental studies on the selection of effective model parameters, those that provide a high-quality solution to the stated problem were found. The best results were achieved by Random Forest with the highest R2 scores of 0.71, 0.73, and 0.88 for glass transition, thermal decomposition, and melting temperatures, respectively. The outcomes are intricately compared, providing valuable insights into the efficiency of distinct ML approaches in predicting polymer properties. Unknown values for each characteristic were predicted, and a method validation was performed by training on the predicted values, comparing the results with the specified variance values of each characteristic. The research not only advances our comprehension of polymer physics but also contributes to informed model selection and optimization for materials science applications.