Abstract: Methods, apparatus, and storage medium for determining a combination of coupling partners for a reaction according to input data. The method includes obtaining test input data for a test coupling partner of a test chemical type; obtaining selected input data for a selected coupling partner of a selected chemical type; determining, based on a reaction condition library, a candidate reaction condition set according to the test input data and selected input data, the candidate reaction condition set comprising a previous reaction condition; determining a candidate reaction vector representative of the candidate reaction condition set; inputting the candidate reaction vector into an input layer of a neural network set; and receiving an output at an output layer of the neural network set, the output indicative of a predicted yield from reacting the test coupling partner and the selected coupling partner under the candidate reaction condition set.