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Graph Neural Networks and Structural Information on Ionic Liquids: A Cheminformatics Study on Molecular Physicochemical Property Prediction
Abstrakt
Ionic liquids (ILs) provide a promising solution in many industrial applications, such as solvents, absorbents, electrolytes, catalysts, lubricants, and many others. However, due to the enormous variety of their structures, uncovering or designing those with optimal attributes requires expensive and exhaustive simulations and experiments. For these reasons, searching for an efficient theoretical tool for finding the relationship between the IL structure and properties has been the subject of many research studies. Recently, special attention has been paid to machine learning tools, especially multilayer perceptron and convolutional neural networks, among many other algorithms in the field of artificial neural networks. For the latter, graph neural networks (GNNs) seem to be a powerful cheminformatic tool yet not well enough studied for dual molecular systems such as ILs. In this work, the usage of GNNs in structure–property studies is critically evaluated for predicting the density, viscosity, and surface tension of ILs. The problem of data availability and integrity is discussed to show how well GNNs deal with mislabeled chemical data. Providing more training data is proven to be more important than ensuring that they are immaculate. Great attention is paid to how GNNs process different ions to give graph transformations and electrostatic information. Clues on how GNNs should be applied to predict the properties of ILs are provided. Differences, especially regarding handling mislabeled data, favoring the use of GNNs over classical quantitative structure–property models are discussed.
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- Wersja publikacji
- Accepted albo Published Version
- DOI:
- Cyfrowy identyfikator dokumentu elektronicznego (otwiera się w nowej karcie) 10.1021/acs.jpcb.3c05521
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Informacje szczegółowe
- Kategoria:
- Publikacja w czasopiśmie
- Typ:
- artykuły w czasopismach
- Opublikowano w:
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JOURNAL OF PHYSICAL CHEMISTRY B
nr 127,
strony 10542 - 10555,
ISSN: 1520-6106 - Język:
- angielski
- Rok wydania:
- 2023
- Opis bibliograficzny:
- Baran K., Kloskowski A.: Graph Neural Networks and Structural Information on Ionic Liquids: A Cheminformatics Study on Molecular Physicochemical Property Prediction// JOURNAL OF PHYSICAL CHEMISTRY B -Vol. 127,iss. 49 (2023), s.10542-10555
- DOI:
- Cyfrowy identyfikator dokumentu elektronicznego (otwiera się w nowej karcie) 10.1021/acs.jpcb.3c05521
- Źródła finansowania:
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- Publikacja bezkosztowa
- Weryfikacja:
- Politechnika Gdańska
wyświetlono 103 razy
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