Line Plot from Scientific Research

Cumulative probability for structure r.m.s.d. (left) and absolute energy error ( | Δ E TS | ) (right) between the true and generated TS on 1,073 set-aside test reactions. Single-shot OA-ReactDiff 39 (blue), 40-shot OA-ReactDiff with recommender (red), single-shot TSDiff 38 (green) and React-OT TS (orange) are shown. Both r.m.s.d. and | Δ E TS | are presented in log scale for visibility of the low error regime.

DOI