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In terms of molecules and specific reaction examples, organic chemistry features an impressive, exponential growth. However, new reaction classes/types that fuel this growth are being discovered at a much slower and only linear (or even sublinear) rate. The proportion of newly discovered reaction types to all reactions being performed keeps decreasing, suggesting that synthetic chemistry becomes more...
This work describes a method to vectorize and Machine‐Learn, ML, non‐covalent interactions responsible for scaffold‐directed reactions important in synthetic chemistry. Models trained on this representation predict correct face of approach in ca. 90 % of Michael additions or Diels–Alder cycloadditions. These accuracies are significantly higher than those based on traditional ML descriptors, energetic...