Applying Sinkhorn-Knopp scaling to fingerprint-based Gaussian kernels and kernel PCA produces embeddings that improve average accuracy on an imbalanced drug-subtype classification task but not solubility regression.
Journal of chemical information and computer sciences42(6), 1273–1280 (2002)
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Computing Gram Matrix for SMILES Strings using RDKFingerprint and Sinkhorn-Knopp Algorithm
Applying Sinkhorn-Knopp scaling to fingerprint-based Gaussian kernels and kernel PCA produces embeddings that improve average accuracy on an imbalanced drug-subtype classification task but not solubility regression.