Should We Embed in Chemistry? A Comparison of Unsupervised Transfer Learning with PCA, UMAP, and VAE on Molecular Fingerprints

Mario Lovrić, Tomislav Đuričić, Han T. N. Tran, Hussain Hussain, Emanuel Lacić, Morten A. Rasmussen, Roman Kern*

*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

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Computer Science