Datasets:
Download data/provenance/validation_report.json from SeanWan05/MolAS-Active-Learning: direct link, hf CLI and curl.
- Browser
- Download file 3.54 kB
-
https://huggingface.co/datasets/SeanWan05/MolAS-Active-Learning/resolve/main/data/provenance/validation_report.json
- Command line
-
hf download hf://datasets/SeanWan05/MolAS-Active-Learning/data/provenance/validation_report.json
-
curl -L -o validation_report.json https://huggingface.co/datasets/SeanWan05/MolAS-Active-Learning/resolve/main/data/provenance/validation_report.json
3.54 kB
| { | |
| "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": { | |
| "rows": 3179, | |
| "algorithm_columns": 7, | |
| "finite_values": 22253, | |
| "minimum": 0.2, | |
| "maximum": 1.0 | |
| }, | |
| "runtime": { | |
| "rows": 3179, | |
| "algorithm_columns": 7, | |
| "finite_values": 22253, | |
| "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": [ | |
| 3179, | |
| 256 | |
| ] | |
| }, | |
| "combined_feature_ids": { | |
| "ordered_ids": 3179, | |
| "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 | |
| } | |