Datasetpublic

jiosephlee/context-conditioned-molecule-transfer-v3.0-skin-reaction-vote-mean-intern

Skin_Reaction context-conditioned molecule transfer v3_0 This release is independent of the molecule-only V1.x family. Its node is a parent molecule under one exact selected external-condition signature. train rows: 23,496 validation_ranking rows: 2,965 validation_ranking_random_balanced rows: 2,965 test_ranking rows: 18,697 test_ranking_random_balanced rows: 18,697 Validation: Morgan top-75 parents, then every context row Test: Morgan top-75 parents, then every context row… See the full description on the dataset page: https://huggingface.co/datasets/jiosephlee/context-conditioned-molecule-transfer-v3.0-skin-reaction-vote-mean-intern.

sourceHugging Faceupdated 1mo agoView on Hugging Face

0likes20downloads

Dataset Card

SkinReaction context-conditioned molecule transfer v30

This release is independent of the molecule-only V1.x family. Its node is a parent molecule under one exact selected external-condition signature.

—train rows: 23,496
—validation_ranking rows: 2,965
—validationrankingrandom_balanced rows: 2,965
—test_ranking rows: 18,697
—testrankingrandom_balanced rows: 18,697
—Validation: Morgan top-75 parents, then every context row
—Test: Morgan top-75 parents, then every context row
—Random-balanced controls: direct records matched to each Morgan query width
—SD target: trainsdsigmoidtemperature0.25_unclipped.v3.0
—Original TxAgent test labels: sealed and absent from this snapshot