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add unique elements and unique templates from extraordinary as measure of both performance + novelty #64

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sgbaird opened this issue Mar 19, 2022 · 0 comments
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sgbaird commented Mar 19, 2022

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:

  1. number of unique elements added by the extraordinary compounds that are discovered (novelty + proxy)
  2. the number of unique templates added by the extraordinary compounds that are discovered (novelty + proxy)

Also:

  1. number of unique elements that are added during the addition of a unique template (novelty)
  2. 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.

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.

@sgbaird sgbaird added the enhancement New feature or request label Mar 19, 2022
@sgbaird sgbaird self-assigned this Mar 19, 2022
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