| { |
| "files": [ |
| { |
| "both_modality_usable_count": 179032, |
| "bytes": 82614791, |
| "c_nmr_peaks": { |
| "empty_record_count": 15866, |
| "maximum_peaks_per_record": 74, |
| "null_record_count": 0, |
| "shift_max": 39353.0, |
| "shift_min": -15.53, |
| "total_peak_count": 3106648 |
| }, |
| "canonical_multiplicity_counts": { |
| "<unk>": 41376, |
| "bd": 352, |
| "br": 3570, |
| "d": 317629, |
| "dd": 146890, |
| "ddd": 50552, |
| "dddd": 13180, |
| "ddp": 323, |
| "ddq": 2200, |
| "ddt": 17986, |
| "dq": 12184, |
| "dqd": 1529, |
| "dt": 35794, |
| "m": 523549, |
| "q": 28930, |
| "qd": 3027, |
| "quint": 10975, |
| "s": 322949, |
| "sept": 2947, |
| "t": 143908, |
| "td": 23205, |
| "tt": 11446 |
| }, |
| "duplicate_record_id_count": null, |
| "duplicate_record_ids_checked": false, |
| "h_nmr_peaks": { |
| "empty_record_count": 13533, |
| "maximum_peaks_per_record": 34, |
| "null_record_count": 0, |
| "shift_max": 3437.0, |
| "shift_min": -8.42, |
| "total_peak_count": 1714501 |
| }, |
| "path": "datasets/merged/merged_benchmark_test.parquet", |
| "proton_integration": { |
| "null_count": 0, |
| "zero_count": 959 |
| }, |
| "proton_j_values": { |
| "empty_count": 861336, |
| "nonempty_count": 853165, |
| "null_count": 0 |
| }, |
| "records_fully_validated": false, |
| "row_groups": 5, |
| "rows": 208431, |
| "schema_matches_canonical": true, |
| "schema_metadata": { |
| "canonical_schema_version": "2", |
| "merger_script": "/mnt/filesystem-test/nmr/scripts/postprocess/merge_datasets.py", |
| "rdkit_version": "2026.03.4", |
| "source_datasets": "[\"mst_nmr/test.parquet\", \"nmrexp/test.parquet\", \"nmrtrans/test.parquet\"]" |
| }, |
| "source_values": { |
| "NMRPeak-MST-NMR": 79437, |
| "NMRPeak-NMRexp": 107696, |
| "NMRTrans-NMRSpec": 21298 |
| } |
| }, |
| { |
| "both_modality_usable_count": 155290, |
| "bytes": 76134747, |
| "c_nmr_peaks": { |
| "empty_record_count": 14194, |
| "maximum_peaks_per_record": 74, |
| "null_record_count": 0, |
| "shift_max": 39353.0, |
| "shift_min": -15.53, |
| "total_peak_count": 2758059 |
| }, |
| "canonical_multiplicity_counts": { |
| "<unk>": 36045, |
| "bd": 296, |
| "br": 2828, |
| "d": 278137, |
| "dd": 129990, |
| "ddd": 45681, |
| "dddd": 11826, |
| "ddp": 265, |
| "ddq": 1993, |
| "ddt": 16197, |
| "dq": 11037, |
| "dqd": 1351, |
| "dt": 32160, |
| "m": 456693, |
| "q": 25698, |
| "qd": 2695, |
| "quint": 10151, |
| "s": 284695, |
| "sept": 2693, |
| "t": 127545, |
| "td": 20748, |
| "tt": 10497 |
| }, |
| "duplicate_record_id_count": null, |
| "duplicate_record_ids_checked": false, |
| "h_nmr_peaks": { |
| "empty_record_count": 12017, |
| "maximum_peaks_per_record": 34, |
| "null_record_count": 0, |
| "shift_max": 3437.0, |
| "shift_min": -8.42, |
| "total_peak_count": 1509221 |
| }, |
| "path": "datasets/merged/merged_benchmark_test_disjoint.parquet", |
| "proton_integration": { |
| "null_count": 0, |
| "zero_count": 874 |
| }, |
| "proton_j_values": { |
| "empty_count": 753304, |
| "nonempty_count": 755917, |
| "null_count": 0 |
| }, |
| "records_fully_validated": false, |
| "row_groups": 4, |
| "rows": 181501, |
| "schema_matches_canonical": true, |
| "schema_metadata": { |
| "canonical_schema_version": "2", |
| "disjoin_identity": "RDKit connectivity InChIKey", |
| "disjoin_removed_record_count": "26930", |
| "disjoin_script": "/mnt/filesystem-test/nmr/scripts/data/postprocess/disjoin_benchmark_from_train.py", |
| "disjointed_against": "[\"datasets/merged/merged_train_val_all.parquet\"]", |
| "disjointed_from": "datasets/merged/merged_benchmark_test.parquet", |
| "merger_script": "/mnt/filesystem-test/nmr/scripts/postprocess/merge_datasets.py", |
| "rdkit_version": "2026.03.4", |
| "source_datasets": "[\"mst_nmr/test.parquet\", \"nmrexp/test.parquet\", \"nmrtrans/test.parquet\"]" |
| }, |
| "source_values": { |
| "NMRPeak-MST-NMR": 73346, |
| "NMRPeak-NMRexp": 95317, |
| "NMRTrans-NMRSpec": 12838 |
| } |
| }, |
| { |
| "both_modality_usable_count": 1612029, |
| "bytes": 732474740, |
| "c_nmr_peaks": { |
| "empty_record_count": 141636, |
| "maximum_peaks_per_record": 263, |
| "null_record_count": 0, |
| "shift_max": 640221.0, |
| "shift_min": -35.54, |
| "total_peak_count": 28010678 |
| }, |
| "canonical_multiplicity_counts": { |
| "<unk>": 369978, |
| "bd": 3021, |
| "br": 32021, |
| "d": 2854850, |
| "dd": 1327255, |
| "ddd": 456370, |
| "dddd": 118778, |
| "ddp": 2855, |
| "ddq": 20238, |
| "ddt": 160934, |
| "dq": 109239, |
| "dqd": 13251, |
| "dt": 323929, |
| "m": 4710832, |
| "q": 259930, |
| "qd": 26999, |
| "quint": 97957, |
| "s": 2904558, |
| "sept": 27401, |
| "t": 1295174, |
| "td": 210060, |
| "tt": 104835 |
| }, |
| "duplicate_record_id_count": null, |
| "duplicate_record_ids_checked": false, |
| "h_nmr_peaks": { |
| "empty_record_count": 121669, |
| "maximum_peaks_per_record": 29, |
| "null_record_count": 0, |
| "shift_max": 20130.26, |
| "shift_min": -15.0, |
| "total_peak_count": 15430465 |
| }, |
| "path": "datasets/merged/merged_train_val_all.parquet", |
| "proton_integration": { |
| "null_count": 0, |
| "zero_count": 8126 |
| }, |
| "proton_j_values": { |
| "empty_count": 7745377, |
| "nonempty_count": 7685088, |
| "null_count": 0 |
| }, |
| "records_fully_validated": false, |
| "row_groups": 38, |
| "rows": 1875334, |
| "schema_matches_canonical": true, |
| "schema_metadata": { |
| "canonical_schema_version": "2", |
| "merger_script": "/mnt/filesystem-test/nmr/scripts/postprocess/merge_datasets.py", |
| "rdkit_version": "2026.03.4", |
| "source_datasets": "[\"nmrexp/train.parquet\", \"nmrexp/val.parquet\", \"nmrtrans/train.parquet\", \"nmrtrans/val.parquet\", \"mst_nmr/train.parquet\", \"mst_nmr/val.parquet\"]" |
| }, |
| "source_values": { |
| "NMRPeak-MST-NMR": 714933, |
| "NMRPeak-NMRexp": 969259, |
| "NMRTrans-NMRSpec": 191142 |
| } |
| }, |
| { |
| "both_modality_usable_count": 1605797, |
| "bytes": 730349575, |
| "c_nmr_peaks": { |
| "empty_record_count": 141290, |
| "maximum_peaks_per_record": 263, |
| "null_record_count": 0, |
| "shift_max": 640221.0, |
| "shift_min": -35.54, |
| "total_peak_count": 27953332 |
| }, |
| "canonical_multiplicity_counts": { |
| "<unk>": 368477, |
| "bd": 3010, |
| "br": 31803, |
| "d": 2848814, |
| "dd": 1324320, |
| "ddd": 455533, |
| "dddd": 118572, |
| "ddp": 2837, |
| "ddq": 20168, |
| "ddt": 160543, |
| "dq": 108805, |
| "dqd": 13196, |
| "dt": 323151, |
| "m": 4700254, |
| "q": 259199, |
| "qd": 26904, |
| "quint": 97634, |
| "s": 2897721, |
| "sept": 27296, |
| "t": 1291355, |
| "td": 209427, |
| "tt": 104429 |
| }, |
| "duplicate_record_id_count": null, |
| "duplicate_record_ids_checked": false, |
| "h_nmr_peaks": { |
| "empty_record_count": 121389, |
| "maximum_peaks_per_record": 29, |
| "null_record_count": 0, |
| "shift_max": 20130.26, |
| "shift_min": -15.0, |
| "total_peak_count": 15393448 |
| }, |
| "path": "datasets/merged/merged_train_val_all_disjoint.parquet", |
| "proton_integration": { |
| "null_count": 0, |
| "zero_count": 8114 |
| }, |
| "proton_j_values": { |
| "empty_count": 7727230, |
| "nonempty_count": 7666218, |
| "null_count": 0 |
| }, |
| "records_fully_validated": false, |
| "row_groups": 38, |
| "rows": 1868476, |
| "schema_matches_canonical": true, |
| "schema_metadata": { |
| "canonical_schema_version": "2", |
| "extraction_script": "/mnt/filesystem-test/nmr/scripts/postprocess/extract_annotated_peaks.py", |
| "match_identity": "exact RDKit full InChIKey equality", |
| "merger_script": "/mnt/filesystem-test/nmr/scripts/postprocess/merge_datasets.py", |
| "rdkit_version": "2026.03.4", |
| "removed_property_endpoints": "[\"solubility_aqsoldb\", \"ld50_zhu\", \"ames\"]", |
| "removed_record_count": "6858", |
| "source_dataset": "merged_train_val_all minus exact TDC property matches", |
| "source_datasets": "[\"nmrexp/train.parquet\", \"nmrexp/val.parquet\", \"nmrtrans/train.parquet\", \"nmrtrans/val.parquet\", \"mst_nmr/train.parquet\", \"mst_nmr/val.parquet\"]" |
| }, |
| "source_values": { |
| "NMRPeak-MST-NMR": 711859, |
| "NMRPeak-NMRexp": 966399, |
| "NMRTrans-NMRSpec": 190218 |
| } |
| } |
| ] |
| } |
|
|
