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Optimizing Neural Networks for Chemical Reaction Prediction: Insights from Methylene Blue Reduction Reactions.
- Source :
- International Journal of Molecular Sciences; Apr2024, Vol. 25 Issue 7, p3860, 11p
- Publication Year :
- 2024
-
Abstract
- 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<superscript>−x/C</superscript>. These findings contribute to the realm of drug design based on machine learning, providing valuable insights into optimizing chemical reaction predictions. [ABSTRACT FROM AUTHOR]
- Subjects :
- METHYLENE blue
CHEMICAL reactions
MACHINE learning
DRUG design
VITAMIN C
FORECASTING
Subjects
Details
- Language :
- English
- ISSN :
- 16616596
- Volume :
- 25
- Issue :
- 7
- Database :
- Complementary Index
- Journal :
- International Journal of Molecular Sciences
- Publication Type :
- Academic Journal
- Accession number :
- 176596246
- Full Text :
- https://doi.org/10.3390/ijms25073860