Chemical Structure from Scientific Research

Reference TS structure, OA-ReactDiff TS sample (red) and React-OT structure (orange) for select reactions. r.m.s.d. and | Δ E TS | for OA-ReactDiff and React-OT structures are shown in text with their corresponding colour. Atoms in the reference TS are coloured as follows: C, grey; N, blue; O, red; H, white.

DOI