Dataset · Hugging Face

insilicomedicine/CREED

Name: CREED
Creator: insilicomedicine
License: cc-by-nc-4.0
Keywords: language:en, license:cc-by-nc-4.0, size_categories:1M<n<10M, format:parquet, modality:text, library:datasets, library:dask, library:polars, library:mlcroissant, arxiv:2602.03554, region:us, chemistry, retrosynthesis, chemical-synthesis, single-step-retrosynthesis

CREED Comprehensive Reactant Exhaustive Enumeration Dataset A large-scale, quality-controlled resource of chemical reactions for single-step retrosynthesis. It pairs target product structures with many plausible reactant sets (one-step disconnections), reflecting that synthesis planning is inherently multi-solution rather than single–ground-truth. Releases We ship two parallel releases under the CREED name. Both use the same logical layout (one row… See the full description on the dataset page: https://huggingface.co/datasets/insilicomedicine/CREED.

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Author / organization	insilicomedicine
License (as declared)	cc-by-nc-4.0
Downloads	156 (as reported by Hugging Face)
Likes	2
Created	15 May 2026
Last updated at source	18 May 2026

chemistryretrosynthesischemical-synthesissingle-step-retrosynthesissynthetic-datasetvirtual-synthesis

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