Uncertainty quantification for molecular assets predictions with graph neural structure seek

Digital Discovery, 2024, Advance Article
DOI: 10.1039/D4DD00088A, Paper

Shengli Jiang, Shiyi Qin, Reid C. Van Lehn, Prasanna Balaprakash, Victor M. Zavala
AutoGNNUQ employs neural architecture search to enhance uncertainty quantification for molecular property prediction via graph neural networks.
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