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. 2022 Jan 15;62(9):2111–2120. doi: 10.1021/acs.jcim.1c01065

Figure 4.

Figure 4

Reactant top-k accuracy versus inference speed for different values of k. Upper left is better. For Transformer/GLN, the points represent different beam sizes. For MHN/NeuralSym, the points reflect different numbers of generated reactant sets, namely, {1, 3, 5, 10, 20, 50}. In case of a Transformer, the points depict different beam sizes: {1, 3, 5, 10, 20, 50, 75, 100}, from left to right.