SYSTEM AND METHOD FOR LEARNING TO GENERATE CHEMICAL COMPOUNDS WITH DESIRED PROPERTIES

摘要

A system and method for generating libraries of chemical compounds having desired andspecific properties by formulating a reaction-based mechanism that may be powered by severalalgorithms including but not limited to genetic algorithm, expert iteration algorithms, planningmethods, reinforcement learning and machine learning algorithms. The system and methodmay also provide the process steps by which these optimized products S' may be synthesizedfrom the reactants R1,R2 and further enables a rapid and efficient search of the syntheticallyaccessible chemical space.