Ceci n'est pas le benzène: how chemical representations mislead ML in drug discovery
CatAstro_Piyush · x · 2026-11-16
A recommended read: Ceci n'est pas le benzène: The Treachery of Chemical Representations in Machine Learning for Drug Discovery, on how differing chemical representations (like ways of drawing a benzene ring) can mislead ML models in drug discovery, illustrated with a Magritte-style meme underscoring the gap between notation and real molecular structure.
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