Datasets:

lighteternal
/

BioAssayAlign-Assay-Compound-Data

+ {"file_hashes":{"DATASET_MANIFEST.json":"e4766477b64860952258cb4b76567b83061d5de44bb5f3b322ecdfe54f19910b","compat_assays.parquet":"7810ab6f35cc5f2b4fbfe5bade1c1fcf4b59668eb54e0cf273d12cab0e75c54f","compat_candidate_pools.parquet":"dcd3c4ede17c2746be2b2951630561361168336ebc0efd5464fc9c04b874416e","compat_train_groups.parquet":"c9366522d29c4588fed22e4acd825b43ce7897ef3ab103ccd893ac5565a9d5dd"},"prepared_at":"2026-03-08T18:02:14.604717+00:00","public_release":{"description":"Prepared assay-conditioned ranking subset used by the public BioAssayAlign compatibility model.","path":"prepared/compatibility-ranking"},"row_counts":{"compat_assays":11195,"compat_candidate_pools":1432532,"compat_train_groups":508216},"seed":3407,"selection_report":{"avg_candidates_per_assay":127.96176864671729,"candidate_pool_rows":1432532,"dropped_after_conflicts_or_caps":1594,"eligible_after_count_thresholds":11195,"mean_train_groups_per_train_assay":1.0,"selected_assays":11195,"total_conflicting_compounds_removed":38920,"train_groups":508216},"source_dataset_hashes":{"assays_sha256":"4b220df37625a4b006bb5232871c956c150648fb7eac0448b17067f76a06b7b5","measurements_sha256":"1c7cb702e7d694f4c4750e139f09280419ec9d5bcd115f9d0311dfe4c2985ade"},"source_manifest_sha256":"e4766477b64860952258cb4b76567b83061d5de44bb5f3b322ecdfe54f19910b","split_counts":{"test":1111,"train":8967,"val":1117},"strategy":"compatibility_ranking_v1_sharded_merge","thresholds":{"max_actives_per_assay":48,"max_inactives_per_assay":192,"max_train_groups":0,"min_actives_per_assay":4,"min_inactives_per_assay":16,"negative_sets_per_positive":2,"negatives_per_example":7,"standardize_molecules":true},"train_group_split_counts":{"test":0,"train":508216,"val":0}}

prepared/compatibility-ranking/SOURCE_DATASET_MANIFEST.json ADDED Viewed

	@@ -0,0 +1 @@

+ {"chembl_release":"chembl_36","created_at":"2026-03-03T11:56:55.031299+00:00","file_hashes":{"assays_sha256":"4b220df37625a4b006bb5232871c956c150648fb7eac0448b17067f76a06b7b5","measurements_sha256":"1c7cb702e7d694f4c4750e139f09280419ec9d5bcd115f9d0311dfe4c2985ade"},"final_files":{"assays_parquet":"raw/assays.parquet","measurements_parquet":"raw/measurements.parquet"},"normalization_rule_version":"v1","pubchem_snapshot_date":"2026-03-01","public_release":{"notes":"Internal shard and precompute artifacts removed from public release.","prepared_subset_path":"prepared/compatibility-ranking"},"row_counts":{"assays":3800882,"measurements":323706180},"source_artifacts":[{"artifact_id":"pubchem_bioassays_tsv","checksum_type":"md5","checksum_value":"","filename":"bioassays.tsv.gz","url":"https://ftp.ncbi.nlm.nih.gov/pubchem/Bioassay/Extras/bioassays.tsv.gz"},{"artifact_id":"pubchem_bioactivities_tsv","checksum_type":"md5","checksum_value":"","filename":"bioactivities.tsv.gz","url":"https://ftp.ncbi.nlm.nih.gov/pubchem/Bioassay/Extras/bioactivities.tsv.gz"},{"artifact_id":"pubchem_aid2uniprot","checksum_type":"md5","checksum_value":"","filename":"Aid2GeneidAccessionUniProt.gz","url":"https://ftp.ncbi.nlm.nih.gov/pubchem/Bioassay/Extras/Aid2GeneidAccessionUniProt.gz"},{"artifact_id":"pubchem_sid2cidsmiles","checksum_type":"md5","checksum_value":"","filename":"Sid2CidSMILES.gz","url":"https://ftp.ncbi.nlm.nih.gov/pubchem/Bioassay/Extras/Sid2CidSMILES.gz"},{"artifact_id":"pubchem_cid_smiles","checksum_type":"md5","checksum_value":"","filename":"CID-SMILES.gz","url":"https://ftp.ncbi.nlm.nih.gov/pubchem/Compound/Extras/CID-SMILES.gz"},{"artifact_id":"chembl_sqlite_tar","checksum_type":"md5","checksum_value":"","filename":"chembl_36_sqlite.tar.gz","url":"https://ftp.ebi.ac.uk/pub/databases/chembl/ChEMBLdb/latest/chembl_36_sqlite.tar.gz"},{"artifact_id":"chembl_uniprot_map","checksum_type":"md5","checksum_value":"","filename":"chembl_uniprot_mapping.txt","url":"https://ftp.ebi.ac.uk/pub/databases/chembl/ChEMBLdb/latest/chembl_uniprot_mapping.txt"},{"artifact_id":"chembl_schema_doc","checksum_type":"md5","checksum_value":"","filename":"schema_documentation.txt","url":"https://ftp.ebi.ac.uk/pub/databases/chembl/ChEMBLdb/latest/schema_documentation.txt"}],"training_allowed":true,"uniprot_mapping_timestamp":"2026-03-01T00:00:00Z","validation":{"activity_label_valid_enum":true,"assay_uid_unique":true,"canonical_smiles_coverage":0.9920026457326209,"canonical_smiles_coverage_gate":true,"description_present_for_training_assays":true,"measurement_assay_fk":true,"missing_description_training_assays":[]},"version":"v1"}

prepared/compatibility-ranking/compat_assays.parquet ADDED Viewed

	@@ -0,0 +1,3 @@

+version https://git-lfs.github.com/spec/v1
+oid sha256:7810ab6f35cc5f2b4fbfe5bade1c1fcf4b59668eb54e0cf273d12cab0e75c54f
+size 861104

prepared/compatibility-ranking/compat_candidate_pools.parquet ADDED Viewed

	@@ -0,0 +1,3 @@

+version https://git-lfs.github.com/spec/v1
+oid sha256:dcd3c4ede17c2746be2b2951630561361168336ebc0efd5464fc9c04b874416e
+size 58526346

prepared/compatibility-ranking/compat_train_groups.parquet ADDED Viewed

	@@ -0,0 +1,3 @@

+version https://git-lfs.github.com/spec/v1
+oid sha256:c9366522d29c4588fed22e4acd825b43ce7897ef3ab103ccd893ac5565a9d5dd
+size 51170177

raw/DATASET_MANIFEST.json ADDED Viewed

	@@ -0,0 +1 @@