DARPA is developing software tools based on machine learning and expert-encoded rules to recommend chemical synthesis recipes to optimize cost, time, safety, or waste reduction.
They are trying to develop lighter and longer-lasting batteries and fuel cells, advanced adhesives, coatings and paints and less expensive explosives that are safer to handle.
DARPA’s Make-It program is in year three of a four-year program.
Make-It is achieving success due to its multidisciplinary focus with a talented group of researchers, combining computer science, organic chemistry, and chemical engineering expertise to address three areas: automated molecule design; automated synthesis, or production; and rapid reaction screening.
MIT, SRI International, and Grzybowski Scientific Inventions (GSI) are exploring different approaches for developing software to automatically design various chemical route options. GSI’s molecular route optimization software is now commercially available. MIT and SRI are also developing hardware to synthesize molecules.
The University of Glasgow is developing software to design and 3-D print small, portable reactors to provide manufacturing of specific molecules “on-the-go.” Such disposable or recyclable reactors could enable much lower cost synthesis of high value, niche-area products, particularly in austere locations.
In the rapid reaction screening focus area, Purdue University and Boston University are exploring methods to build, understand, and utilize large data sets of chemical reactions to train machine-learning algorithms so they can quickly design novel molecule pathways.