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: 46,008
validation_ranking rows: 6,073
test_ranking rows: 18,697
Validation: Morgan top-75 parents, then every context row
Test: Morgan top-75 parents, then every context row
SD target: train_sd_sigmoid_center_1.0_temperature_0.25_unclipped.v7.2
Original TxAgent test… See the full description on the dataset page:
https://huggingface.co/datasets/jiosephlee/context-conditioned-molecule-transfer-v7.2-skin-reaction-vote-mean-intern.
