As we can see in Figure , the projection reveals a few groups. The color indicates how nicely that SHAP values can be used to segregate compounds based on predicted hydration free energy of the trained model, since the segregation matches well the color diversion. The projection algorithm placed the compounds with positive predictions mostly at the top-right area. At the bottom-right, we found a group with 12 similar compounds in terms of structure and explanations, highlighted with the rectangle, and detailed on the right side of the figure. The bold stroke represents the maximum common substructure (i.e., the three rings that they have in common). Furthermore, we used the SHAP values to understand how much each individual atom of a compound increased or decreased the predicted value. To this end, we determined for every non-zero feature the atoms that represent this feature, and then summed all SHAP values for every atom in the compound -these are our explanations, that indicate how each atom contributed to the prediction. As example, in Figure , we show three compounds and how their atoms contribute to hydration free energy. Unsurprisingly, the less polar hydrocarbon regions of the compounds appear in green, whereas polar atoms forming hydrogen bonds appear in magenta.