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Optimizing NeuralNetworks for ChemicalReaction Prediction:Insights fromMethylene BlueReduction Reactions Malashin IvanTynchenko VadimGantimurov Andrei2024 год

Optimizing Neural Networks for Chemical Reaction Prediction: Insights from Methylene Blue Reduction Reactions
статья из журнала

Дополнительные ссылки: eLibrary
База данных: Каталог библиотеки СФУ
Библиографическое описание: Optimizing Neural Networks for Chemical Reaction Prediction: Insights from Methylene Blue Reduction Reactions : научное издание / I. I. Malashin [et al.]. - Текст : непосредственный // International Journal of Molecular Sciences. - 2024. - Т. 25, № 7. - P. 3860. - ISSN 1661-6596. - ISSN 1422-0067, DOI 10.3390/ijms25073860.
Аннотация: <jats:p>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.</jats:p>
Год издания: 2024
Авторы: Malashin Ivan , Tynchenko Vadim , Gantimurov Andrei , Nelyub Vladimir , Borodulin Aleksei
Издательство: Molecular Diversity Preservation International, Basel
Источник: International Journal of Molecular Sciences
Выпуск: Т. 25, № 7
Номера страниц: 3860
Держатель оригинала документа: Artificial Intelligence Technology Scientific and Education Center, Bauman Moscow State Technical University, 105005 Moscow, Russia
Количество экземпляров:
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