Dataset · Hugging Face

Yukk1Zz/if3-crossdocked2020

Name: if3-crossdocked2020
Creator: Yukk1Zz
License: cc-by-4.0
Keywords: task_categories:graph-ml, license:cc-by-4.0, size_categories:10K<n<100K, region:us, molecular-generation, structure-based-drug-design, 3d-molecules, cross-docked

CrossDocked2020 — IF3 preprocessed Preprocessed CrossDocked2020 dataset for training the IF3 EGNN-CFM pocket-conditioned 3D molecular generator. Data is derived from the Pocket2Mol / 3D-SBDD / DiffSBDD / TargetDiff community release. Contents File Size Purpose train.lmdb/ 2.7 GB 84,393 pocket–ligand pairs for training val.lmdb/ 297 MB 9,362 pairs for validation (10% of train pool) split_by_name.pt 15 MB Original train/test split (by pocket family)… See the full description on the dataset page: https://huggingface.co/datasets/Yukk1Zz/if3-crossdocked2020.

View on Hugging FaceReport an issue

Author / organization	Yukk1Zz
License (as declared)	cc-by-4.0
Downloads	187 (as reported by Hugging Face)
Likes	0
Created	14 April 2026
Last updated at source	14 April 2026

molecular-generationstructure-based-drug-design3d-moleculescross-docked

Embed this entry

<iframe src="https://silytics.si/embed/item/e4672725-3dd4-43eb-9b66-e3b8d0accf65" width="420" height="190" style="border:0" loading="lazy" title="Silytics entry"></iframe>

Free, no tracking. More about feeds and embeds.

Popularity, last 5 days

187 now (+28 since 2026-10-16). Counts as reported by the source, snapshotted daily by Silytics.

Silytics shows public metadata from Hugging Face and links to the original. Information may be incomplete or out of date. Last refreshed 20 October 2026. Licenses and terms of the original apply to the work itself. Not financial, legal or professional advice.