Kemira in PFAS removal first

Kemira and AI materials science company CuspAI have claimed a first by using generative AI end-to-end to design new materials targeting the removal of per- and polyfluoroalkyl substances PFAS, from drinking and process water at trace concentrations “using chemistry that is stable, sustainable and manufacturable”. This took place over six months.

CuspAI's platform designed entirely new metal-organic frameworks (MOFs) from scratch, creating a design space of some 300 trillion possible material structures and delivered over 5,000 novel material designs with full property data for three priority PFAS molecules: GenX, PFBS and PFOS. This was narrowed to approximately 20 priority candidates.

“While academic groups and technology companies have explored AI for materials screening, no previous collaboration has taken a generative approach, designing entirely new structures from scratch against industrial performance criteria and delivered candidates at this scale and speed,” Kemira stated.

The project also uncovered new functional group chemistries with potential for development into broader adsorption products. The project is now moving into its next phase of further development and testing, and further programmes across additional material classes are being scoped under the partnership's framework agreement.