Author Archives: Zhen Liu

The challenge of balancing model sensitivity and robustness in predicting yields: a benchmarking study of amide coupling reactions

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Chem. Sci., 2023, 14,10835-10846
DOI: 10.1039/D3SC03902A, Edge Article
Open Access Open Access
Creative Commons Licence  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Zhen Liu, Yurii S. Moroz, Olexandr Isayev
A sensitive model captures the reactivity cliffs but overfit to yield outliers. On the other hand, a robust model disregards the yield outliers but underfits the reactivity cliffs.
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