Applying graph neural network models to molecular property prediction using high-quality experimental data

Graph neural networks have been successfully applied to machine learning models related to molecules and crystals, due to the similarity between a molecule/crystal and a graph. In this paper, we present three models that are trained with high-quality experimental data to predict three molecular prop...

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Bibliographic Details

Published in:	Artificial Intelligence Chemistry
Main Authors:	Chen Qu, Barry I. Schneider, Anthony J. Kearsley, Walid Keyrouz, Thomas C. Allison
Format:	Article
Language:	English
Published:	Elsevier 2024-06-01
Subjects:	Kováts retention index Boiling point Mass spectrum Graph neural network Deep learning
Online Access:	http://www.sciencedirect.com/science/article/pii/S2949747724000083