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: 15,176
Validation ranking rows: 2,535
Test ranking rows: 12,465
Validation: Morgan top-25 parents, then every context row
Test: Morgan top-50 parents, then every context row
SD target: train_sd_sigmoid_temperature_0.25_unclipped.v1.2
Original TxAgent test labels:… See the full description on the dataset page:
https://huggingface.co/datasets/jiosephlee/context-conditioned-molecule-transfer-v1.2-skin-reaction-vote-mean-intern.
