Fig. 5: React-OT with xTB RP as input and its performance in combination with DFT workflow and uncertainty control.
From: Optimal transport for generating transition states in chemical reactions
a, A 2D contour plot for the structure r.m.s.d. of DFT- and xTB-optimized RP. The single-product (blue) and multiproduct (red) reactions are shown separately. b, Cumulative probability for structure r.m.s.d. (left) and ∣ΔETS∣ (right) between the true and React-OT-generated TS on 1,073 set-aside test reactions. The single-product (blue) and multiproduct (red) reactions are shown separately. Both r.m.s.d. and ∣ΔETS∣ are presented in log scale for visibility of the low error regime. c, The workflow of combining React-OT and conventional DFT-based TS search using a confidence (conf.) model. ML models are shown with orange squares, outputs from ML models are shown with pink triangles (TS) and pink circles (confidence score) and DFT-based TS search shown with the red square, with its output shown as a blue triangle (true TS). d, r.m.s.d. versus ∣ΔETS∣ for different TS generations approached, where the MAE is shown in pink and the median absolute error is shown in yellow. OA-ReactDiff and TSDiff are also evaluated by the best sample among 40 sampling rounds (symbols without colour filling), which, however, is not practical in real application settings. e, Average ∣ΔETS∣ (pink, left y axis) and time cost per reaction (yellow, right y axis) with respect to the fraction of TS generated by React-OT under the control by uncertainty quantification. The dashed lines show the statistics at chemical accuracy (1.58 kcal mol−1). Reference and generated TS structures (pink) for the best and worst test reactions are shown. Atoms in the reference TS are coloured as follows: C, grey; N, blue; O, red; H, white. In a and b, the statistics are displayed for 783 multiproduct (red) and 290 single-product (blue) 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.
