Fig. 4: React-OT with RGD1-xTB data for pretraining.
From: Optimal transport for generating transition states in chemical reactions
a, The distribution of the number of heavy atoms (left) and reaction type (right) for Transition1X (red) and RGD1-xTB (blue). The percentages are shown in log scale for better visibility of rare cases. ArBp refers to a reaction that has A reactants and B products where a rule of A ≤ B is set. The percentage of 1r4p and 2r4p is multiplied by 10 to be shown in the plot. b, Examples of reaction types that are presented exclusively in RGD1-xTB. c, A box plot for r.m.s.d. (left) and ∣ΔETS∣ (right) in log scale between the true and generated TS on 1,073 set-aside test reactions evaluated by React-OT trained from scratch on Transition1X (red) and React-OT with RGD1-xTB pretraining (blue). The nfe is 100 for this comparison. The statistics are displayed for 1,073 test reactions, where the median is represented by a solid line, the mean as a dashed line and quarters 1 and 3 as the edges of the box, and the fences correspond to the edges ±1.5 times the interquartile range.
