Fig. 4: Kernel principal component analysis of the molecular similarities for all 60 compounds of the original dataset (Training) and 15 blind testing chemicals (Test). | npj Materials Degradation

Fig. 4: Kernel principal component analysis of the molecular similarities for all 60 compounds of the original dataset (Training) and 15 blind testing chemicals (Test).

From: Searching the chemical space for effective magnesium dissolution modulators: a deep learning approach using sparse features

Fig. 4

Compounds identified as extreme outliers are marked accordingly (△) and illustrated along with their measured (predicted) inhibition efficiency. Predictions from FS60 / DS60 experiments.

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