UltraMS-MSnLib-Benchmark / protocol /manifest_summary.json
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{
"adduct_sets": {
"neg": [
"[M-H]-"
],
"pos": [
"[M+H]+"
]
},
"compound_identity": "RDKit canonical isomeric SMILES",
"csv": "<original data-preparation workspace>/datasets/MSnLib/MSnLib.csv",
"csv_sha256": "be54b33039cf18675751ea3c6354b592177c899a0cd5df303ae616330133ec07",
"h5": {
"bytes": 110091598,
"path": "train/output/comparison/fig3_simple_baselines_20260821/fig3h_manifest_strict_adduct_v4/msnlib_fig3h_spectra.h5",
"sha256": "9296d42e060e7019604e16b20ba80ae13128e03b3e8ee912ee2efeb60bafdf59"
},
"mode_labels": {
"neg": "[M-H]-",
"pos": "[M+H]+"
},
"modes": {
"neg": {
"artifacts": {
"adducts_neg.json": {
"sha256": "6d2086ae948fe762ee80695f8f04505516b1259bd9c5ce3719ff47fa951622b5"
},
"protocol_neg.npz": {
"sha256": "7183fca678aa0f97dffdc6f4d4719ac993ca97592e0a468680893d0c0f3741db"
},
"smiles_neg.json": {
"sha256": "15a4ed45dd55ef27d05ad7a0a14ffcaa9a86e62f5f2120a18c358f748a98b989"
}
},
"invalid_rows": 4054,
"query_seed": 119,
"raw_adduct_rows": 144247,
"singleton_compounds_retained": 202,
"split_compound_counts": {
"test": 3193,
"train": 14907,
"val": 3193
},
"split_seed": 43,
"test": {
"library_source_row_sha256": "99b8d480087a6e90a17cfa8d0653e785285fce1e60cfd3596b4d1cf6d5ca97a4",
"n_library": 137000,
"n_queries_with_library_positive": 3160,
"n_query": 3193,
"ordered_library_smiles_sha256": "00dd373d9e175b070c2bd39595ee9532fdbd94f02a344897e81480e4b7784bc2",
"ordered_query_smiles_sha256": "db0aa2c39a1e5bc3c4463f97166c9d3e3ac150cba323f44bd29b636ccbd6553b",
"query_source_row_sha256": "2c9e896b1a267295882f6658ad664d6aab1648c37c7d02dfe98248fab69c42c8"
},
"train_spectra": 98401,
"valid_compounds": 21293,
"valid_preprocessed_rows_before_singleton_filter": 140193,
"validation": {
"library_scope": "train and validation compounds only; selected validation query excluded",
"n_library": 116135,
"n_query": 3193,
"ordered_library_smiles_sha256": "3fb782c8fbad923500cc392c5a080ad0718969519b5f69ae63adde0563cd955a",
"ordered_query_smiles_sha256": "3000c6a8bd24ae9dd082706d0ef3bcbd40939e1040f5ffe704a9923665f88412"
},
"vocabulary": {
"adducts": [
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],
"n_adducts": 1,
"n_smiles": 21293
}
},
"pos": {
"artifacts": {
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},
"protocol_pos.npz": {
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},
"smiles_pos.json": {
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}
},
"invalid_rows": 2073,
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"raw_adduct_rows": 303709,
"singleton_compounds_retained": 39,
"split_compound_counts": {
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"train": 28944,
"val": 6202
},
"split_seed": 42,
"test": {
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"n_library": 295434,
"n_queries_with_library_positive": 6201,
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"ordered_library_smiles_sha256": "4d69c6f65f8c3ed84df54fc2aa6addd7b28fd1c28909386f4e4ced88d31aacce",
"ordered_query_smiles_sha256": "356f355727380d1df02abbb0aaa3391b180a5c7b93b2103058ba54e8dfae51f0",
"query_source_row_sha256": "6dd85e3f3ab28de89b5b3363314a7d84810cf7a53853e150e2160a712610bf9e"
},
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"valid_preprocessed_rows_before_singleton_filter": 301636,
"validation": {
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"n_query": 6202,
"ordered_library_smiles_sha256": "fd4c3083f8930973ca7f1439284b5cec5dff35f4167f1d9da386ca26599b5500",
"ordered_query_smiles_sha256": "39ead3a4ce7f7bed717167cea96f5c929abacae13787db8dd018eb775cd74339"
},
"vocabulary": {
"adducts": [
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],
"n_adducts": 1,
"n_smiles": 41348
}
}
},
"query_seed": 119,
"runtime_seconds": 144.18453192710876,
"split_seed": 42,
"status": "complete"
}