Extended Data Fig. 5: Identifying the adsorbaphore for the cement Case Study (TVSA, 0.6 bar) in the UK.

The top figures illustrate the methodology; the crystal structure is converted into a persistence image. We extract the most relevant pixels of the persistence images from a model trained to predict whether the nCAC is lower than the MEA-based benchmark. We then identify representative cycles, which are collections of atoms that generate a corresponding topological feature (i.e., birth/persistence pair). The bottom figure shows examples of the top-performing structures’ recurring molecular features (adsorbaphores). Supplementary Information Section 8.5.3 provides more examples of these top-performing structures, and it gives the details of the methods that are used.