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Cousins Of The Vendi Score: A Family Of Similarity-Based Diversity Metrics For Science And Machine Learning

19 Oct 2023arXiv:2310.12952archive 2025-07-28

Amey P. Pasarkar, Adji Bousso Dieng

Measuring diversity accurately is important for many scientific fields, including machine learning (ML), ecology, and chemistry. The Vendi Score was introduced as a generic similarity-based diversity metric that extends the Hill number of order q=1 by leveraging ideas from quantum statistical mechanics. Contrary to many diversity metrics in ecology, the Vendi Score accounts for similarity and does not require knowledge of the prevalence of the categories in the collection to be evaluated for diversity. However, the Vendi Score treats each item in a given collection with a level of sensitivity proportional to the item's prevalence. This is undesirable in settings where there is a significant imbalance in item prevalence. In this paper, we extend the other Hill numbers using similarity to provide flexibility in allocating sensitivity to rare or common items. This leads to a family of diversity metrics -- Vendi scores with different levels of sensitivity -- that can be used in a variety of applications. We study the properties of the scores in a synthetic controlled setting where the ground truth diversity is known. We then test their utility in improving molecular simulations via Vendi Sampling. Finally, we use the Vendi scores to better understand the behavior of image generative models in terms of memorization, duplication, diversity, and sample quality.

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vertaix/vendi-sampling officialmentioned in papermentioned on GitHubpytorchMIT report
vertaix/vendi-score officialmentioned in papermentioned on GitHubpytorchMIT report

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2ran · honoured contract
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8ran
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ReplicaSamp vertaix/vendi-sampling/Model_Systems/samplers.py official repository ran MIT (permissive) · 348448d68d212df2 · report
VendiSamp vertaix/vendi-sampling/Model_Systems/samplers.py official repository ran MIT (permissive) · 8a83db86ebf5b6a0 · report
canvas vertaix/vendi-sampling/Molecular/reform/reform.py official repository ran MIT (permissive) · 61b30a0cbdae38d6 · report
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snapshotHeatMap vertaix/vendi-sampling/Molecular/AnalyzeAla2Run.py official repository ran MIT (permissive) · 5823b8966b721f65 · report
snapshotHeatMap vertaix/vendi-sampling/Molecular/AnalyzeCLN025Run.py official repository ran MIT (permissive) · 9194cf144017b1a7 · report
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entropy_q identical code first harvested elsewhere ran · fixture could not drive it fingerprinted licence of this copy not recorded · 9b080afd41ab800a · report
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