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: 23,100
validation_ranking rows: 2,852
validation_ranking_random_balanced rows: 2,852
test_ranking rows: 22,682
test_ranking_random_balanced rows: 22,682
Validation: Morgan top-75 parents, then every context row
Test: Morgan top-75 parents, then every context… See the full description on the dataset page:
https://huggingface.co/datasets/jiosephlee/context-conditioned-molecule-transfer-v3.0-bioavailability-ma-vote-mean-intern.
