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Uncertainty quantification in molecular property prediction through spherical mixture density networks
Journal article
Engineering Applications of Artificial Intelligence,2023, volume: 123
Authors:
Fan, Wentao
;
Zeng, Lidan
;
Wang, Tian
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Submit date：2023/09/21
Graph structure data
Mixture density network
Molecular property predictions
Uncertainty quantification
Von mises-fisher distribution
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