Expert in the Loop AI – Polymer Discovery


“Expert-in-the-Loop AI (EITL AI) for polymer discovery” data set comprises of cyclic lactones that are adjudicated as suitable candidates for the experimental investigation. Experiment includes synthesis and characterization of the polymer materials. Adjudication accounts for the expert-level judgement about the practicality of the lactone synthesis (expectation of the low cost, short synthetic route, and high yield) and utilization as a monomer (no side-reactions, reasonable reactivity under polymerization conditions).

This dataset was created and prepared by:

Dataset Metadata

Format License Domain Number of Records Size Originally Published
CSV CDLA-Sharing Materials Discovery 125,143 14MB 2020-05-29

Example Records

        NC(N)=NC(=O)CC1COC(=O)OC1, accept
        CC(CNC(=NC(=O)On1cc[n+](CCCCCCCOC=O)c1)Nn1cc[n+](C)c1)C1COC(=O)OC1, reject