April 15, 2024 In Unkategorisiert
Repurposing quantum chemical descriptor datasets for on-the-fly generation of informative reaction representations: application to hydrogen atom transfer reactions
Digital Discovery, 2024, Advance Article
DOI: 10.1039/D4DD00043A, Paper
DOI: 10.1039/D4DD00043A, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
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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