Fig. 3: Performance of React-OT with respect to nfe.
From: Optimal transport for generating transition states in chemical reactions
a, The distribution of r.m.s.d. (left) and ∣ΔETS∣ (right) between the true and generated TS on 1,073 set-aside test reactions, where the mean is shown in pink and median is shown in yellow. The first and third quarter are bounded by a green box. b, The absolute difference in r.m.s.d. (top) and ∣ΔETS∣ (bottom) for generated structures at nfe = 6 and nfe = 200. Structures where nfe = 200 gives better quality are shown in blue; others are shown in red. A threshold below which the comparison is not chemically meaningful is shown (dashed vertical line). Reference TS structure and React-OT-generated structure at nfe = 6 (pink) and nfe = 200 (sky blue) for a select reaction. Atoms in the reference TS are coloured as follows: C, grey; N, blue; O, red; H, white.
