Figure 3.

Spatial distribution of the first‐four, noncentral oxygens in the a) Standard, b) Distance, c) Structured 1a, and d) Structured 2a training sets. Each row of pictures represents the front, side, rear, and top view of the same distribution, respectively. Large black spheres are centered on the position of nodes. Colors blue, green, red, and orange represent the first, second, third, and fourth noncentral oxygens, as defined in the training set, respectively. In the Standard training sets, the features corresponding to these oxygens are defined by atomic index; in the Distance training sets, the features corresponding to the displayed oxygens are defined by distance from the central oxygen; in the Structured training sets, the features corresponding to the oxygens are defined by their respective node‐based structure scheme described in the text. [Color figure can be viewed in the online issue, which is available at wileyonlinelibrary.com.]