April 15, 2024 In Unkategorisiert
Repurposing quantum chemical descriptor datasets for on-the-fly technology of informative response representations: utility to hydrogen atom switch reactions
Digital Discovery, 2024, Advance Article
DOI: 10.1039/D4DD00043A, Paper
DOI: 10.1039/D4DD00043A, Paper
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Javier E. Alfonso-Ramos, Rebecca M. Neeser, Thijs Stuyver
In this work, we explore how existing datasets of quantum chemical properties can be repurposed to build data-efficient downstream ML models, with a particular focus on predicting the activation energy of hydrogen atom transfer reactions.
To cite this article before page numbers are assigned, use the DOI form of citation above.
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In this work, we explore how existing datasets of quantum chemical properties can be repurposed to build data-efficient downstream ML models, with a particular focus on predicting the activation energy of hydrogen atom transfer reactions.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry
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