Figure 6.

Projection of θϕ‐space for the fifth to eighth noncentral oxygens in the a) Standard, b) Distance, c) Structured 1b, and d) Structured 2b training sets. Numbered diamonds represent position of nodes. Colors blue, green, red, and orange represent the fifth, sixth, seventh, and eighth 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.]