"Explainable Solvation Free Energy Prediction Combining Graph Neural ..."

Kaycee Low, Michelle L. Coote, Ekaterina I. Izgorodina (2022)

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DOI: 10.1021/ACS.JCIM.2C01013

access: closed

type: Journal Article

metadata version: 2023-01-15

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Kaycee Low, Michelle L. Coote, Ekaterina I. Izgorodina:
Explainable Solvation Free Energy Prediction Combining Graph Neural Networks with Chemical Intuition. J. Chem. Inf. Model. 62(22): 5457-5470 (2022)

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