fig2

Figure 2. Model-guided optimization and recovery of SuFEx reactions. (A) Schematic illustration of data-driven condition selection followed by experimental validation; (B) Model-guided replacement of harsh base conditions enables improved yield for the SuFEx reaction of 2a with 4-cyanophenol; (C) Recovery of a previously unreactive SuFEx transformation through model-suggested activation conditions. This figure is reproduced with permission from reference^[3]. Copyright 2026 American Chemical Society. ML: Machine learning; DIPEA: N,N-diisopropylethylamine; HOBt: 1-hydroxybenzotriazole; TMDS: 1,1,3,3-tetramethyldisiloxane; BTMG: 2-tert-Butyl-1,1,3,3-tetramethylguanidine; HMDS: hexamethyldisilazane; THF: tetrahydrofuran; NMP: N-methyl-2-pyrrolidone.