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: 147,600
validation_ranking rows: 2,338
validation_ranking_random_balanced rows: 2,338
test_ranking rows: 20,315
test_ranking_random_balanced rows: 20,315
Validation: Morgan top-25 parents, then every context row
Test: Morgan top-50 parents, then every context row… See the full description on the dataset page:
https://huggingface.co/datasets/jiosephlee/context-conditioned-molecule-transfer-v2.0.2-bbb-martins-vote-mean-intern.
