Graph to Activation Energy Models Easily Reach Irreducible Errors but Show Limited Transferability
Sai Mahit Vadaddi,
Qiyuan Zhao,
Brett M. Savoie
Abstract:Activation energy characterization of competing reactions is a costly but crucial step for understanding the kinetic relevance of distinct reaction pathways, product yields, and myriad other properties of reacting systems. The standard methodology for activation energy characterization has historically been a transition state search using the highest level of theory that can be afforded. However, recently, several groups have popularized the idea of predicting activation energies directly based on nothing more… Show more
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