Fig. 4
From: Learning symmetry-aware atom mapping in chemical reactions through deep graph matching
a A chemical reaction example, numbers determine atom indices. b Predicted correspondence matrix without considering molecular symmetry; c Predicted correspondence matrix with considering molecular symmetry. If two atoms are in correspondence, the heat map color is red (the maximum value is one); otherwise, the color is blue (the minimum value is zero). If the model cannot make a decision, it predicts values between 0 and 1. For example, in the case of topologically equivalent atoms, the predictions are orange (atoms 5 and 6 in the reactant)