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Building attention and edge message passing neural networks for bioactivity and physical-chemical property prediction

Withnall, M; Lindelof, E; Engkvist, O; Chen, H

Withnall, M; Lindelof, E (corresponding author), AstraZeneca, Hit Discovery, R&D, Discovery Sci, Gothenburg, Sweden.

JOURNAL OF CHEMINFORMATICS, 2020; 12 (1):

Abstract

Neural Message Passing for graphs is a promising and relatively recent approach for applying Machine Learning to networked data. As molecules can be d......

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