Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals
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DOI: 10.1021/acs.chemmater.9b01294
Abstract: Graph networks are a new machine learning (ML) paradigm that supports both relational reasoning and combinatorial generalization. Here, we develop, for the first time, universal MatErials Graph Network (MEGNet) models for accurate property prediction in… read more here.
Keywords: machine learning; molecules crystals; megnet models; graph networks ... See more keywords