More details of the data-set:

## Data size and inputs

The data-set consists of 1227 data points on the allyl substituted catechol reaction, covering 24 solvents at different temperatures and residence times. The inputs of the model will consist of:

(1) A selection of two different solvents, Solvent A and Solvent B, with the corresponding amount of Solvent B in the mixture given by the percentage %B.

(2) The temperature in °C at which the reaction was carried out.

(3) The residence time of the reaction, i.e., how long the reactants were subject to the reaction conditions applied.

The outputs consist of the yield of the starting material and the two observed products. We also created a smaller data set of 656 data-points in which solvent mixtures are not considered, and only single solvent data, along with residence times and temperatures is considered.