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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)
Verlagsversion DOI
Open Access Gold (Paid Option)
Creative Commons Lizenzvertrag
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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Publikationstyp Artikel: Journalartikel
Dokumenttyp Wissenschaftlicher Artikel
Schlagwörter Augmentation ; Chemoinformatics ; Classification ; Convolutional Neural Networks ; Descriptor Representation ; Qsar ; Regression
ISSN (print) / ISBN 0302-9743
e-ISSN 1611-3349
Quellenangaben Band: 11731 LNCS, Heft: , Seiten: 831-835 Artikelnummer: , Supplement: ,
Verlag Springer
Verlagsort Berlin [u.a.]