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News/Active Learning Enables Generation of Molecules that Advance the Known Pareto Front
arxiv
PublishedSeptember 17, 2026 at 4:00 AM
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Active Learning Enables Generation of Molecules that Advance the Known Pareto Front

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arXiv:2501.02059v2 Announce Type: replace Abstract: Although generative models hold promise for discovering molecules with optimized desired properties, they often fail to suggest synthesizable molecules that improve upon the properties of the structures represented in the training distribution. We

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