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For the extraordinary adaptive design study/example, the performance and novelty metrics are separate. In other words, it only shows that high-performing materials are being found and that novel materials are being found. It could be finding high-performing, traditional materials and low-performing, novel materials while never finding high-performing, novel compounds.
To address that, consider plotting additional rows:
number of unique elements added by the extraordinary compounds that are discovered (novelty + proxy)
the number of unique templates added by the extraordinary compounds that are discovered (novelty + proxy)
Also:
number of unique elements that are added during the addition of a unique template (novelty)
same as (1) directly above but with the additional constraint that it was also an extraordinary compound (novelty + proxy)
With so many rows, it might be nice to have an interactive figure with a dropdown or a few dropdowns.
For the extraordinary adaptive design study/example, the performance and novelty metrics are separate. In other words, it only shows that high-performing materials are being found and that novel materials are being found. It could be finding high-performing, traditional materials and low-performing, novel materials while never finding high-performing, novel compounds.
To address that, consider plotting additional rows:
Also:
With so many rows, it might be nice to have an interactive figure with a dropdown or a few dropdowns.
See https://github.com/sparks-baird/mat_discover/blob/main/examples/adaptive_design_compare.py
Aside: There's also the question of whether "top 2% of performers" is too tight of a constraint given the additional constraints above.
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