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Combining metrics (i.e. structures that pass multiple criteria) #67

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sgbaird opened this issue Oct 28, 2022 · 0 comments

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sgbaird commented Oct 28, 2022

Probably two metrics:

a structure that is simultaneously valid, novel, and unique
a structure that matches one in the held-out set (coverage / rediscovery Maybe rename "Coverage" to "Rediscovery" #38)

Aside: validity should probably include the "no closer than 5 Angstroms" criteria

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