Abstract: A method and system is for receiving data representing gene clusters, the gene clusters including one or more genes configured to encode one or more polypeptides or other small molecules; accessing a machine learning model, the machine learning model being trained with a training dataset that associates the gene clusters to structures of one or more small molecules represented in the data; applying the machine learning model to the data representing the gene clusters; identifying, based on applying the machine learning model, one or more monomers associated with at least one gene cluster represented in the data; and determining a structure for a natural product including the one or more monomers.