Augmenting Adaptive Machine Learning with Kinetic Modeling for Reaction Optimization.

We combine random sampling and active machine learning (ML) to optimize the synthesis of isomacroin, executing only 3% of all possible Friedländer reactions. Employing kinetic modeling, we augment machine intuition by extracting mechanistic knowledge and verify that a global optimum was obtained with ML. Our study contributes evidence on the potential of multiscale approaches to expedite the access to chemical matter, further democratizing organic chemistry in a data-motivated fashion.

Hydrogen-bond patterns in the congruent complex 4-nitrophenol-acetamide (1/1).

Fusion of 4-nitrophenol and acetamide in a 1:1 molar ratio gives the title product, C6H5NO3.C2H5NO, (III), which has the character of a pure covalently bonded compound, having a high sharp melting point. Complex (III) (m.