Machine learning screening based strategy for the synthesis of a molecularly imprinted ionic liquid polymer for specific adsorption of perfluorooctanoic acid

•High throughput screening of ILs monomers through machine learning.•IL is designed as IL@MIP to make it suitable for water environments.•Selecting PFOA molecular analogues octoic acid for MIP template molecules.•Exploring the adsorption mechanism through molecular docking and adsorption experiments.•The adsorbent has high adsorption efficiency and is easy to elute for adsorption.