MolAS-Active-Learning / data /provenance /validation_report.json
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{
"scope": "file integrity and existing-data consistency; no scientific experiments",
"checks": {
"rmsd": {
"rows": 3179,
"algorithm_columns": 7,
"finite_values": 22253,
"minimum": 0.0870949221844109,
"maximum": 1.596424275443737e+17,
"values_above_1000_angstrom": 211
},
"pb_ratio": {
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"algorithm_columns": 7,
"finite_values": 22253,
"minimum": 0.2,
"maximum": 1.0
},
"runtime": {
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"algorithm_columns": 7,
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"minimum": 0.32164494507,
"maximum": 3547.96552935
},
"raw_matrix_id_order": "identical across all three matrices and raw ID index",
"strict_score": {
"maximum_absolute_formula_error": 1.1102230246251565e-16,
"tolerance": 1e-12,
"lambda": 3.0,
"pb_valid": "pb_ratio == 1.0"
},
"original_strict_score": {
"maximum_absolute_formula_error": 0.0,
"tolerance": 1e-12
},
"native_evaluation_target": {
"status": "reconstructed, not recovered original CSV",
"maximum_absolute_formula_error": 0.0,
"saved_engine_values_independently_checked": 22253,
"maximum_saved_engine_value_difference": 1.1102230246251565e-16,
"distinct_from_acquisition_target": true
},
"moad_5fold_split_seed42.csv": {
"id_column": "instance_id",
"fold_column": "test_fold",
"counts": {
"0": 636,
"1": 636,
"2": 636,
"3": 636,
"4": 635
},
"normalization_offset": 0
},
"recovered_heldout_folds_from_downstream.csv": {
"id_column": "PDB_CCD_ID",
"fold_column": "fold",
"counts": {
"0": 636,
"1": 636,
"2": 636,
"3": 636,
"4": 635
},
"normalization_offset": 0
},
"original_recovered_folds_agree": true,
"physical_descriptors": {
"id_column": "PDB_CCD_ID",
"numeric_columns": [
"ligand_heavy_atoms",
"ligand_rotatable_bonds",
"protein_residues",
"pocket_heavy_atoms_r6"
],
"rows": 3179
},
"combined_feature_numeric_payload": {
"descr": "<f4",
"fortran_order": false,
"shape": [
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]
},
"combined_feature_ids": {
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"independently_compared_cache_values": 813824,
"maximum_absolute_difference": 2.193450927734375e-05,
"absolute_tolerance": 2e-05,
"relative_tolerance": 2e-05
},
"ligand_embeddings": {
"embedded_ordered_ids": 3179,
"finite_float_values": 1220736,
"inspection": "ZIP/pickle opcodes only; no object deserialization"
},
"external_protein_graphs": {
"files": 3179,
"logical_bytes": 14985036224,
"cloud_placeholders": 0,
"check_scope": "filenames and filesystem metadata, not payload deserialization"
},
"original_input_audit_hashes": {
"matching_inputs": 6,
"note": "Comparison to preserved historical hashes; historical experiments were not rerun."
},
"checksums": {
"verified_files": 33
}
},
"errors": [],
"warnings": [
"Raw RMSD contains 211 values above 1000 Angstrom; preserved unchanged. Failure/sentinel semantics are not established."
],
"missing_acquisition_inputs": [],
"available_data_integrity_passed": true,
"acquisition_inputs_complete": true,
"full_downstream_reproduction_verified": false,
"license_clearance_verified": false
}