Benchmarking machine-readable vectors of chemical reactions on computed activation barriers

Digital Discovery, 2024, Advance Article
DOI: 10.1039/D3DD00175J, Paper

Open Access

&nbsp 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.
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