COVER: conformational oversampling as data augmentation for molecules

Training neural networks with small and imbalanced datasets often leads to overfitting and disregard of the minority class. For predictive toxicology, however, models with a good balance between sensitivity and specificity are needed. In this paper we introduce conformational oversampling as a means...

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Bibliographic Details
Main Authors: Hemmerich, Jennifer, Asilar, Ece, Ecker, Gerhard F.
Format: Online Article Text
Language:English
Published: Springer International Publishing 2020
Subjects:
Research Article
Online Access:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7080709/
https://www.ncbi.nlm.nih.gov/pubmed/33430975
http://dx.doi.org/10.1186/s13321-020-00420-z

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7080709/
https://www.ncbi.nlm.nih.gov/pubmed/33430975
http://dx.doi.org/10.1186/s13321-020-00420-z

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