GEOM-DRUGS
홈페이지 · 논문 20편
GEOM-DRUGS is a dataset of 430,000 large organic molecules of up to 180 atoms from Axelrod and Gómez-Bombarelli, Nature Scientific Data, 2022. The dataset used by most machine learning papers is a processed version from: link or link. The original, unprocessed dataset is available: link.
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