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

Pharmaceuticals (Basel) · 2021 · PMC8400160 · PMID 34451855

Europe PMC DOI

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a clear trendno p-value reported

For KNN and RFC, there is a clear trend for increasing dimensions and information content, while there seems to be some randomness in LR with an existing trend for model improvement when increasing dimensions and information content.

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