Systems and methods for automated reaction development

A method for automating synthesis of a compound using a molecular reaction, wherein the molecular reaction is a multistep molecular reaction, the method comprising:

• a) selecting the molecular reaction;
• b) performing a plurality of instances of the molecular reaction using a plurality of at least 4 synthons and a plurality of normalized conditions, comprising:
• for each respective instance of the molecular reaction, transforming, with an automated device, at least a subset of the plurality of synthons using the molecular reaction, thereby generating a plurality of compounds;
• c) obtaining, for each respective instance of the molecular reaction, a respective conversion value for the respective instance;
• d) selecting a subset of instances from the plurality of instances based on at least a threshold conversion value for the respective conversion value of each respective instance;
• and
• e) using the subset of instances to adjust one or more parameters in a model comprising a plurality of parameters, thereby obtaining an updated plurality of parameters for the model.