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: 44,328
validation_ranking rows: 9,598
test_ranking rows: 22,682
Validation: Morgan top-75 parents, then every context row
Test: Morgan top-75 parents, then every context row
SD target: train_sd_sigmoid_temperature_0.25_unclipped.v4
Original TxAgent test labels:… See the full description on the dataset page:
https://huggingface.co/datasets/jiosephlee/context-conditioned-molecule-transfer-v4.1-bioavailability-ma-vote-mean-intern.
