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The project aims to explore CD-PFAS binding prediction, impacts of limited data, and most effective molecular representations for later cyclodextrin-based polymer (CDP) modeling. These models will then be used for novel CDP design for PFAS removal from water systems. Data used in this analysis comes from the OpenCycloDatabase, a consolidation of experimental binding results from published studies for cyclodextrin and guest molecule pairs, and two additional experimental studies, containing experimental binding data for cyclodextrins and PFAS 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