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Additional performance/novelty metric #65

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sgbaird opened this issue Mar 26, 2022 · 0 comments
Open

Additional performance/novelty metric #65

sgbaird opened this issue Mar 26, 2022 · 0 comments
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enhancement New feature or request

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sgbaird commented Mar 26, 2022

Great suggestion by @computron after @sp8rks 's Materials Project seminar

At the end you mentioned a few metrics to test if your "novel" compounds were actually novel. I would suggest also something like a min-max distance from top performers. For example, you predict compound X. Take the distance of compound X from the top 20 known good performers and see what is the closest known good performer. The most novel compounds are the ones with the maximum distance from any known top performer.
@sgbaird sgbaird added the enhancement New feature or request label Mar 26, 2022
@sgbaird sgbaird self-assigned this Mar 26, 2022
@sgbaird sgbaird mentioned this issue Oct 4, 2022
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