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

Open Access

&nbsp 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.
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