Deep clustering of small molecules at large-scale via variational autoencoder embedding and K-means

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作者
Hamid Hadipour
Chengyou Liu
Rebecca Davis
Silvia T. Cardona
Pingzhao Hu
机构
[1] University of Manitoba,Department of Computer Science
[2] University of Manitoba,Department of Electrical and Computer Engineering
[3] University of Manitoba,Department of Chemistry
[4] University of Manitoba,Department of Microbiology
[5] University of Manitoba,Department of Medical Microbiology and Infectious Diseases
[6] University of Manitoba,Department of Biochemistry and Medical Genetics
[7] CancerCaree Manitoba Research Institute,undefined
[8] CancerCare Manitoba,undefined
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Unsupervised deep clustering; K-means; Embedding; Variational autoencoders; Internal clustering measurements; Chemical diversity;
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