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Tetko, I.V. ; Karpov, P. ; Bruno, E.* ; Kimber, T.B.* ; Godin, G.*

Augmentation is what you need!

Lect. Notes Comput. Sc. 11731 LNCS, 831-835 (2019)
Publ. Version/Full Text DOI
Open Access Gold (Paid Option)
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We investigate the effect of augmentation of SMILES to increase the performance of convolutional neural network models by extending the results of our previous study [1] to new methods and augmentation scenarios. We demonstrate that augmentation significantly increases performance and this effect is consistent across investigated methods. The convolutional neural network models developed with augmented data on average provided better performances compared to those developed using calculated molecular descriptors for both regression and classification tasks.
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Publication type Article: Journal article
Document type Scientific Article
Corresponding Author
Keywords Augmentation ; Chemoinformatics ; Classification ; Convolutional Neural Networks ; Descriptor Representation ; Qsar ; Regression
ISSN (print) / ISBN 0302-9743
e-ISSN 1611-3349
Journal Lecture Notes in Computer Science
Quellenangaben Volume: 11731 LNCS, Issue: , Pages: 831-835 Article Number: , Supplement: ,
Publisher Springer
Publishing Place Berlin [u.a.]
Non-patent literature Publications
Institute(s) Institute of Structural Biology (STB)