Graph Neural Networks and Structural Information on Ionic Liquids: A Cheminformatics Study on Molecular Physicochemical Property Prediction
Karol Baran,
Adam Kloskowski
Abstract: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 stud… Show more
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