Fig. 4: Accelerated reaction development in flow and reaction prediction.
a, A Suzuki–Miyaura reaction optimized in flow. A heat map of yields of the 5,760 reactions run is shown (3a–d with 4a–c and the reaction of 3e–g with 4d), evaluated across a matrix of 11 ligands (plus one blank) × 7 bases (plus one blank) × 4 solvents (ref. 37). b, These data were used for one-hot encoding of reactants 3, reactants 4, ligands, bases and solvents as a test set for prediction of yield from the test set (30% of the reactions). Predictions for the full dataset are also shown. Panel a is adapted from ref. 37, reprinted with permission from AAAS; panel b is adapted from ref. 40.
