April 15, 2024 In Unkategorisiert
Benchmarking machine-readable vectors of chemical reactions on computed activation barriers
Digital Discovery, 2024, Advance Article
DOI: 10.1039/D3DD00175J, Paper
DOI: 10.1039/D3DD00175J, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Puck van Gerwen, Ksenia R. Briling, Yannick Calvino Alonso, Malte Franke, Clemence Corminboeuf
We benchmark various methods for the prediction of computed activation barriers on three diverse datasets.
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
We benchmark various methods for the prediction of computed activation barriers on three diverse datasets.
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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