From High Dimensions to Human Insight: Exploring Dimensionality Reduction for Chemical Space Visualization.

Monotonic scagnostic is defined as the square of Spearman correlation coefficient (r spearman ) between coordinates and characterizes the presence of a clear trend on the plot: (16) c m o n o t o n i c = r s p e a r m a n 2 Skewed scagnostic evaluates the relative density of points in a scattered configuration: 17 (17) c s k e w = q 90 - q 50 q 90 - q 10 where q 90 , q 50, q 10 are quantiles of the MST edge lengths.

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