The labeled bee toxicity data set . From the BeeToxAI project , we took labeled data {(G n , y n )} N n=1 composed of N = 382 examples of (i) a molecular graph G n ∈ G representing a pesticide or pesticide-like molecule and (ii) its experimentally-determined acute contact bee toxicity label y n ∈ {-1, 1} (1: toxic, -1: nontoxic).