Evaluating point-prediction uncertainties in neural networks for protein-ligand binding prediction

Neural Network (NN) models provide potential to speed up the drug discovery process and reduce its failure rates. The success of NN models requires uncertainty quantification (UQ) as drug discovery explores chemical space beyond the training data distribution. Standard NN models do not provide uncer...

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Egile Nagusiak:	Ya Ju Fan, Jonathan E. Allen, Kevin S. McLoughlin, Da Shi, Brian J. Bennion, Xiaohua Zhang, Felice C. Lightstone
Formatua:	Artigo
Hizkuntza:	Inglês
Argitaratua:	Elsevier 2023-06-01
Saila:	Artificial Intelligence Chemistry
Gaiak:	Uncertainty quantification Neural networks Drug discovery Applicability domain
Sarrera elektronikoa:	http://www.sciencedirect.com/science/article/pii/S2949747723000040
Etiketak:	Etiketa erantsi Etiketarik gabe, Izan zaitez lehena erregistro honi etiketa jartzen!

Evaluating point-prediction uncertainties in neural networks for protein-ligand binding prediction

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