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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)
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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
Keywords Augmentation ; Chemoinformatics ; Classification ; Convolutional Neural Networks ; Descriptor Representation ; Qsar ; Regression
Language
Publication Year 2019
HGF-reported in Year 2019
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.]
Institute(s) Institute of Structural Biology (STB)
POF-Topic(s) 30203 - Molecular Targets and Therapies
Research field(s) Enabling and Novel Technologies
PSP Element(s) G-503000-001
DOI 10.1007/978-3-030-30493-5_79
Scopus ID 85072964476
Erfassungsdatum 2019-10-16
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