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: 15,192
validation_ranking rows: 1,700
validation_ranking_random_balanced rows: 1,700
test_ranking rows: 15,139
test_ranking_random_balanced rows: 15,139
Validation: Morgan top-25 parents, then every context row
Test: Morgan top-50 parents, then every context… See the full description on the dataset page:
https://huggingface.co/datasets/jiosephlee/context-conditioned-molecule-transfer-v2.0-bioavailability-ma-vote-mean-intern.
