The output from the simulation is a stream of bit strings defining a path through chemical space and a list of assay results. To get a qualitative feel for whether the program was producing a path similar to that seen in real herbicide projects, an example project from Syngenta's internal database was profiled as follows. The time ordered list of compounds from the project were represented as 256-bit ECFP6 Morgan fingerprints (Pipeline Pilot), a 2D UMAP generated (R 14 function tumap from the uwot package ) and a moving average applied (with a window size of 25 steps) to the UMAP coordinates 2 . A similar 2D UMAP was generated for the simulation output, allowing the plots to be compared (figure ).