The (near) future of chemistry will be powered by human chemists co-working with data algorithms and with robots in order to drive innovation. No one can work together without a common language, and data searches involving polymer chemistry remain exceedingly challenging, because IUPAC naming convention is not widely followed, proprietary sample names appear in publications, and even electronic lab notebooks remain difficult to search accurately. MONET is fueling innovation by leveraging an unconventional open-source approach. Our BigSMILES line notation provides a system for identifying polymer molecules based on their chemical structure and synthesis, making them searchable at levels not previously available. We have also recently created PolyDAT, a schema for organizing polymer data that accompanies BigSMILES and provides a complete description of polymer molecular structure, including polymer networks.
The impact of our open-source approach has been swift and far-reaching. Early indications came from posting the BigSMILES project on GitHub, which generated community feedback that quickly led to grammar modifications. Recently, MIT, Citrine Informatics, Dow Chemical, and NIST partnered to form CRIPT, a spin-off of the MONET effort that is developing our tools into a community database for polymer science through an NSF Phase I Convergence Accelerator project. In an initial webinar, the team attracted over 250 registrants from industry, academia, and national labs, and a digital symposium on the transition of these MONET technologies is planned in January 2021. Major chemical companies (Dow, BASF, and Braskem America), as well as smaller informatics companies, are all in discussions about adopting this technology and are helping to participate in its development and testing. In addition, the innovation coming out of MONET is having a potentially large impact on NSF- and DOE-supported investments in polymer science, including national research centers. If you or your company would like to learn more about how to use polymer data or how to partner with us, please contact us at monet-cci at duke dot edu!