Archive 4 checkpoints (1-4)
Browse files- paper-releases/20260928/diffusion/data/annotator/aifi_scanvi_f01common_v1/metrics.json +503 -0
- paper-releases/20260928/diffusion/data/annotator/aifi_scanvi_f01common_v1/predict_scanvi.py +307 -0
- paper-releases/20260928/diffusion/data/annotator/aifi_scanvi_f01common_v1/reference/REFERENCE_MANIFEST.json +572 -0
- paper-releases/20260928/diffusion/data/annotator/aifi_scanvi_f01common_v1/reference/donor_split.csv +109 -0
paper-releases/20260928/diffusion/data/annotator/aifi_scanvi_f01common_v1/metrics.json
ADDED
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| 1 |
+
{
|
| 2 |
+
"contract": {
|
| 3 |
+
"layer": "counts",
|
| 4 |
+
"labels_key": "aifi_l2_train",
|
| 5 |
+
"unlabeled_category": "Unknown",
|
| 6 |
+
"batch_key": "batch_key",
|
| 7 |
+
"query_train_epochs": 0
|
| 8 |
+
},
|
| 9 |
+
"in_sample_l2": {
|
| 10 |
+
"n": 20000,
|
| 11 |
+
"accuracy": 0.87645,
|
| 12 |
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"macro_f1_present_classes": 0.8696383455603359,
|
| 13 |
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"macro_f1_all_labels": 0.8696383455603359,
|
| 14 |
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"n_classes_present_in_truth": 29,
|
| 15 |
+
"per_class": {
|
| 16 |
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"ASDC": {
|
| 17 |
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"precision": 0.9565217391304348,
|
| 18 |
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"recall": 1.0,
|
| 19 |
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"f1": 0.9777777777777777,
|
| 20 |
+
"support": 22
|
| 21 |
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},
|
| 22 |
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"CD14 monocyte": {
|
| 23 |
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"precision": 0.9969135802469136,
|
| 24 |
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"recall": 0.8532075471698113,
|
| 25 |
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"f1": 0.9194794631964213,
|
| 26 |
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"support": 2650
|
| 27 |
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},
|
| 28 |
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"CD16 monocyte": {
|
| 29 |
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"precision": 0.951063829787234,
|
| 30 |
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"recall": 0.9738562091503268,
|
| 31 |
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"f1": 0.9623250807319699,
|
| 32 |
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"support": 459
|
| 33 |
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},
|
| 34 |
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"CD56bright NK cell": {
|
| 35 |
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"precision": 0.8673469387755102,
|
| 36 |
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"recall": 0.9883720930232558,
|
| 37 |
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"f1": 0.9239130434782609,
|
| 38 |
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"support": 258
|
| 39 |
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},
|
| 40 |
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"CD56dim NK cell": {
|
| 41 |
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"precision": 0.9910130718954249,
|
| 42 |
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"recall": 0.8919117647058824,
|
| 43 |
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"f1": 0.9388544891640866,
|
| 44 |
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"support": 1360
|
| 45 |
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},
|
| 46 |
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"CD8aa": {
|
| 47 |
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"precision": 0.6733167082294265,
|
| 48 |
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"recall": 0.989010989010989,
|
| 49 |
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"f1": 0.8011869436201781,
|
| 50 |
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"support": 273
|
| 51 |
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|
| 52 |
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"DN T cell": {
|
| 53 |
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"precision": 0.6111111111111112,
|
| 54 |
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"recall": 0.9734513274336283,
|
| 55 |
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"f1": 0.7508532423208191,
|
| 56 |
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"support": 113
|
| 57 |
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},
|
| 58 |
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"Effector B cell": {
|
| 59 |
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"precision": 0.760932944606414,
|
| 60 |
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"recall": 0.9190140845070423,
|
| 61 |
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"f1": 0.8325358851674641,
|
| 62 |
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"support": 284
|
| 63 |
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},
|
| 64 |
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"Erythrocyte": {
|
| 65 |
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"precision": 0.9102564102564102,
|
| 66 |
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"recall": 0.9726027397260274,
|
| 67 |
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"f1": 0.9403973509933775,
|
| 68 |
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|
| 69 |
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|
| 70 |
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"ILC": {
|
| 71 |
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|
| 72 |
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"recall": 1.0,
|
| 73 |
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"f1": 0.8444444444444444,
|
| 74 |
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"support": 38
|
| 75 |
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|
| 76 |
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"Intermediate monocyte": {
|
| 77 |
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"precision": 0.4312393887945671,
|
| 78 |
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"recall": 0.9694656488549618,
|
| 79 |
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"f1": 0.5969447708578144,
|
| 80 |
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|
| 81 |
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|
| 82 |
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"MAIT": {
|
| 83 |
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"precision": 0.7555938037865749,
|
| 84 |
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"recall": 0.9690949227373068,
|
| 85 |
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"f1": 0.8491295938104448,
|
| 86 |
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|
| 87 |
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|
| 88 |
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"Memory B cell": {
|
| 89 |
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"precision": 0.9072164948453608,
|
| 90 |
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"recall": 0.8349146110056926,
|
| 91 |
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"f1": 0.8695652173913043,
|
| 92 |
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"support": 527
|
| 93 |
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},
|
| 94 |
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"Memory CD4 T cell": {
|
| 95 |
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"precision": 0.9453662484823958,
|
| 96 |
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"recall": 0.7397086763774541,
|
| 97 |
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"f1": 0.8299875643986498,
|
| 98 |
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|
| 99 |
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},
|
| 100 |
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"Memory CD8 T cell": {
|
| 101 |
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"precision": 0.9319338422391857,
|
| 102 |
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"recall": 0.8102876106194691,
|
| 103 |
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"f1": 0.8668639053254438,
|
| 104 |
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|
| 105 |
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|
| 106 |
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|
| 107 |
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"precision": 0.9506666666666667,
|
| 108 |
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"recall": 0.7783842794759825,
|
| 109 |
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|
| 110 |
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|
| 111 |
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|
| 112 |
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"Naive CD4 T cell": {
|
| 113 |
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"precision": 0.917295188556567,
|
| 114 |
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"recall": 0.9382814578345304,
|
| 115 |
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"f1": 0.927669647553919,
|
| 116 |
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|
| 117 |
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|
| 118 |
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"Naive CD8 T cell": {
|
| 119 |
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"precision": 0.9371165644171779,
|
| 120 |
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|
| 121 |
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"f1": 0.9543147208121827,
|
| 122 |
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|
| 123 |
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|
| 124 |
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"Plasma cell": {
|
| 125 |
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"precision": 1.0,
|
| 126 |
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"recall": 0.989247311827957,
|
| 127 |
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"f1": 0.9945945945945946,
|
| 128 |
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"support": 93
|
| 129 |
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},
|
| 130 |
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"Platelet": {
|
| 131 |
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"precision": 0.9926739926739927,
|
| 132 |
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"recall": 1.0,
|
| 133 |
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"f1": 0.9963235294117647,
|
| 134 |
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"support": 271
|
| 135 |
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|
| 136 |
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"Progenitor cell": {
|
| 137 |
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"precision": 0.9848484848484849,
|
| 138 |
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"recall": 0.9848484848484849,
|
| 139 |
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"f1": 0.9848484848484849,
|
| 140 |
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"support": 66
|
| 141 |
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},
|
| 142 |
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"Proliferating NK cell": {
|
| 143 |
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"precision": 0.5787037037037037,
|
| 144 |
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"recall": 0.9398496240601504,
|
| 145 |
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"f1": 0.7163323782234957,
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| 146 |
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"support": 133
|
| 147 |
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|
| 148 |
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"Proliferating T cell": {
|
| 149 |
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"precision": 0.7704918032786885,
|
| 150 |
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"recall": 0.9494949494949495,
|
| 151 |
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"f1": 0.8506787330316742,
|
| 152 |
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"support": 99
|
| 153 |
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|
| 154 |
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"Transitional B cell": {
|
| 155 |
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"precision": 0.5714285714285714,
|
| 156 |
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"recall": 0.9156626506024096,
|
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|
paper-releases/20260928/diffusion/data/annotator/aifi_scanvi_f01common_v1/predict_scanvi.py
ADDED
|
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|
| 1 |
+
#!/usr/bin/env python
|
| 2 |
+
"""Annotate query cells with a frozen AIFI scANVI model (zero query-training epochs).
|
| 3 |
+
|
| 4 |
+
Rebuilt 2026-09-16 to the surviving query-side contract of ``aifi_scanvi_new_blocks_v1``
|
| 5 |
+
(``aifi_recon_annotation_grid.py`` lines 103-128):
|
| 6 |
+
|
| 7 |
+
obs["aifi_l2_train"] = "Unknown" obs["batch_key"] = <one batch per sample>
|
| 8 |
+
layers["counts"] = integer counts on the model's gene space
|
| 9 |
+
SCANVI.prepare_query_anndata -> SCANVI.load_query_data -> predict(soft=True) (no training)
|
| 10 |
+
|
| 11 |
+
Input
|
| 12 |
+
-----
|
| 13 |
+
``--query`` is either
|
| 14 |
+
* an ``.npz`` of generated cells (``generated_counts``, ``gene_ids``, ``bulk_index``,
|
| 15 |
+
``sample_ids``) -> Poisson-integerised by ``poisson_readout.py`` (seeded), or
|
| 16 |
+
* an ``.h5ad`` (real cells) carrying integer counts in ``layers["counts"]`` or ``X``.
|
| 17 |
+
|
| 18 |
+
Gene space
|
| 19 |
+
----------
|
| 20 |
+
The model's genes must all be present in the query. ``prepare_query_anndata`` would pad
|
| 21 |
+
missing genes with zeros; that fabricates measurements, so it is refused unless
|
| 22 |
+
``--allow-missing-genes`` is passed (and then the count is recorded in the manifest).
|
| 23 |
+
Query genes outside the model panel are dropped (recorded).
|
| 24 |
+
|
| 25 |
+
Output (``--out-dir``)
|
| 26 |
+
----------------------
|
| 27 |
+
``labels.parquet`` -- same schema as the benchmark's representative centroid transfer
|
| 28 |
+
(``label_transfer_representative_centroid.py`` scheme ``pbmc5``), consumed by
|
| 29 |
+
``evaluate_generated_vs_truth.py``::
|
| 30 |
+
|
| 31 |
+
sample_id, group, source, cell_index, celltype_l1_pred, label_confidence,
|
| 32 |
+
aifi_l1, aifi_l2, aifi_l2_confidence (+ aifi_l1_confidence, npz_row)
|
| 33 |
+
|
| 34 |
+
``celltype_l1_pred`` is the AIFI L1 collapsed to PBMC5; L1 classes outside PBMC5
|
| 35 |
+
(Platelet, Erythrocyte, Progenitor cell, ILC) become ``--other-label`` (default
|
| 36 |
+
``Other``) -- kept, never dropped. ``aifi_l1`` keeps the full L1 name.
|
| 37 |
+
``label_confidence`` = summed L2 probability mass of the predicted L1;
|
| 38 |
+
``aifi_l2_confidence`` = max L2 probability.
|
| 39 |
+
``labels.manifest.json`` -- provenance for the evaluator (``target_truth_used_for_fitting``
|
| 40 |
+
= false, ``training_source`` = reference h5ad, ``labels`` = PBMC5 + Other so
|
| 41 |
+
``--labels-from-manifest`` yields the 6-way scheme).
|
| 42 |
+
``soft_probabilities_l2.parquet`` / ``probabilities_l1.parquet`` -- full soft outputs.
|
| 43 |
+
"""
|
| 44 |
+
|
| 45 |
+
from __future__ import annotations
|
| 46 |
+
|
| 47 |
+
import argparse
|
| 48 |
+
import json
|
| 49 |
+
import os
|
| 50 |
+
import sys
|
| 51 |
+
import time
|
| 52 |
+
from datetime import datetime, timezone
|
| 53 |
+
from importlib.metadata import version as _pkg_version
|
| 54 |
+
from pathlib import Path
|
| 55 |
+
|
| 56 |
+
import numpy as np
|
| 57 |
+
import pandas as pd
|
| 58 |
+
import scipy.sparse as sp
|
| 59 |
+
|
| 60 |
+
PLAN_DIR = Path(__file__).resolve().parent
|
| 61 |
+
sys.path.insert(0, str(PLAN_DIR))
|
| 62 |
+
import scanvi_common as C # noqa: E402
|
| 63 |
+
|
| 64 |
+
UNSPEC = "__unspecified__"
|
| 65 |
+
|
| 66 |
+
|
| 67 |
+
def parse_args(argv=None) -> argparse.Namespace:
|
| 68 |
+
p = argparse.ArgumentParser(description="Frozen scANVI annotation of query cells.", formatter_class=argparse.ArgumentDefaultsHelpFormatter)
|
| 69 |
+
p.add_argument("--model-dir", required=True, type=Path, help=".../scanvi_model directory (contains model.pt)")
|
| 70 |
+
p.add_argument("--query", required=True, type=Path, help=".npz (generated) or .h5ad (real) query cells")
|
| 71 |
+
p.add_argument("--out-dir", required=True, type=Path)
|
| 72 |
+
p.add_argument("--device", choices=["cpu", "cuda"], default="cpu")
|
| 73 |
+
p.add_argument("--seed", type=int, default=20260916, help="Poisson readout seed (npz input)")
|
| 74 |
+
p.add_argument("--npz-matrix-key", default="generated_counts")
|
| 75 |
+
p.add_argument("--library-scale", type=float, default=1.0, help="Poisson rate multiplier; 1.0 = no rescaling")
|
| 76 |
+
p.add_argument("--max-cells", type=int, default=None, help="SMOKE: seeded random subset of query cells (output is then NOT evaluator-aligned)")
|
| 77 |
+
p.add_argument("--subset-seed", type=int, default=0)
|
| 78 |
+
p.add_argument("--method-name", default=None, help="obs['source'] / manifest method (default: query stem)")
|
| 79 |
+
p.add_argument("--dataset-id", default="")
|
| 80 |
+
p.add_argument("--split", default="")
|
| 81 |
+
p.add_argument("--batch-prefix", default="", help="batch_key = prefix + sample_id (e.g. '004_A_GSE135779_SLE_PBMC_')")
|
| 82 |
+
p.add_argument("--sample-id-col", default=None, help="h5ad: obs column with sample ids (default: sample_id, sample_ids, donor_id)")
|
| 83 |
+
p.add_argument("--batch-key-col", default=None, help="h5ad: obs column to use as batch_key (default: prefix + sample id)")
|
| 84 |
+
p.add_argument("--other-label", default=C.OTHER_LABEL)
|
| 85 |
+
p.add_argument("--confidence-threshold", type=float, default=0.0, help="cells with max L2 prob below this get aifi_l2='__unspecified__' and celltype_l1_pred=other-label")
|
| 86 |
+
p.add_argument("--allow-missing-genes", action="store_true", help="permit zero-padding of model genes absent from the query (recorded)")
|
| 87 |
+
p.add_argument("--eval-batch-size", type=int, default=2048)
|
| 88 |
+
p.add_argument("--num-threads", type=int, default=8)
|
| 89 |
+
p.add_argument("--model-manifest", type=Path, default=None, help="MODEL_MANIFEST.json (default: <model-dir>/../MODEL_MANIFEST.json)")
|
| 90 |
+
return p.parse_args(argv)
|
| 91 |
+
|
| 92 |
+
|
| 93 |
+
def _load_h5ad_query(path: Path, *, sample_id_col: str | None, batch_key_col: str | None, batch_prefix: str, method: str):
|
| 94 |
+
import anndata as ad
|
| 95 |
+
|
| 96 |
+
adata = ad.read_h5ad(path)
|
| 97 |
+
if "counts" in adata.layers:
|
| 98 |
+
counts = adata.layers["counts"]
|
| 99 |
+
else:
|
| 100 |
+
counts = adata.X
|
| 101 |
+
counts = sp.csr_matrix(counts) if not sp.issparse(counts) else counts.tocsr()
|
| 102 |
+
if counts.nnz and not np.all(counts.data == np.round(counts.data)):
|
| 103 |
+
raise SystemExit(f"{path}: counts are not integer-valued; scANVI needs integer counts (Poisson-integerise generated cells first)")
|
| 104 |
+
counts = counts.astype(np.float32)
|
| 105 |
+
adata.layers["counts"] = counts
|
| 106 |
+
adata.X = counts.copy()
|
| 107 |
+
sid_col = sample_id_col or next((c for c in ("sample_id", "sample_ids", "donor_id") if c in adata.obs.columns), None)
|
| 108 |
+
if sid_col is None:
|
| 109 |
+
raise SystemExit(f"{path}: obs lacks a sample id column (pass --sample-id-col)")
|
| 110 |
+
adata.obs["sample_id"] = adata.obs[sid_col].astype(str).to_numpy()
|
| 111 |
+
if batch_key_col is not None:
|
| 112 |
+
adata.obs["batch_key"] = pd.Categorical(adata.obs[batch_key_col].astype(str))
|
| 113 |
+
else:
|
| 114 |
+
adata.obs["batch_key"] = pd.Categorical([f"{batch_prefix}{s}" for s in adata.obs["sample_id"]])
|
| 115 |
+
adata.obs["aifi_l2_train"] = pd.Categorical([C.UNLABELED_CATEGORY] * adata.n_obs)
|
| 116 |
+
adata.obs["npz_row"] = np.arange(adata.n_obs, dtype=np.int64)
|
| 117 |
+
adata.obs["cell_index"] = np.arange(adata.n_obs, dtype=np.int64)
|
| 118 |
+
if "source" not in adata.obs.columns:
|
| 119 |
+
adata.obs["source"] = method
|
| 120 |
+
query_input = {"kind": "h5ad", "path": str(path), "counts_from": "layers['counts']" if "counts" in adata.layers else "X", "n_input_cells": int(adata.n_obs)}
|
| 121 |
+
# Carry provenance written by build_benchmark_queries.py (Poisson readout seed, source, join rule).
|
| 122 |
+
for key in ("poisson_readout", "query_build"):
|
| 123 |
+
if key in adata.uns:
|
| 124 |
+
query_input[key] = _plain(adata.uns[key])
|
| 125 |
+
adata.uns["query_input"] = query_input
|
| 126 |
+
return adata
|
| 127 |
+
|
| 128 |
+
|
| 129 |
+
def _plain(obj):
|
| 130 |
+
"""h5ad-loaded uns -> plain JSON-able Python."""
|
| 131 |
+
if isinstance(obj, dict):
|
| 132 |
+
return {str(k): _plain(v) for k, v in obj.items()}
|
| 133 |
+
if isinstance(obj, (list, tuple)):
|
| 134 |
+
return [_plain(v) for v in obj]
|
| 135 |
+
if isinstance(obj, np.ndarray):
|
| 136 |
+
return obj.tolist()
|
| 137 |
+
if isinstance(obj, np.generic):
|
| 138 |
+
return obj.item()
|
| 139 |
+
return obj
|
| 140 |
+
|
| 141 |
+
|
| 142 |
+
def main(argv=None) -> int:
|
| 143 |
+
args = parse_args(argv)
|
| 144 |
+
if args.device == "cpu":
|
| 145 |
+
os.environ["CUDA_VISIBLE_DEVICES"] = ""
|
| 146 |
+
import anndata as ad # noqa: E402
|
| 147 |
+
import scvi # noqa: E402
|
| 148 |
+
import torch # noqa: E402
|
| 149 |
+
from scvi.model import SCANVI # noqa: E402
|
| 150 |
+
|
| 151 |
+
import poisson_readout as PR # noqa: E402
|
| 152 |
+
|
| 153 |
+
torch.set_num_threads(int(args.num_threads))
|
| 154 |
+
if args.device == "cuda" and not torch.cuda.is_available():
|
| 155 |
+
raise SystemExit("cuda requested but not available")
|
| 156 |
+
accelerator = "gpu" if args.device == "cuda" else "cpu"
|
| 157 |
+
scvi.settings.seed = int(args.seed)
|
| 158 |
+
t_start = time.monotonic()
|
| 159 |
+
out_dir: Path = args.out_dir
|
| 160 |
+
out_dir.mkdir(parents=True, exist_ok=True)
|
| 161 |
+
model_dir: Path = args.model_dir
|
| 162 |
+
if not (model_dir / "model.pt").exists():
|
| 163 |
+
raise SystemExit(f"{model_dir} has no model.pt")
|
| 164 |
+
method = args.method_name or args.query.stem
|
| 165 |
+
l2_to_l1 = C.load_l2_to_l1()
|
| 166 |
+
|
| 167 |
+
# ---- query -------------------------------------------------------------
|
| 168 |
+
suffix = args.query.suffix.lower()
|
| 169 |
+
readout_info = None
|
| 170 |
+
if suffix == ".npz":
|
| 171 |
+
adata = PR.readout_npz(
|
| 172 |
+
args.query,
|
| 173 |
+
seed=args.seed,
|
| 174 |
+
matrix_key=args.npz_matrix_key,
|
| 175 |
+
max_cells=args.max_cells,
|
| 176 |
+
subset_seed=args.subset_seed,
|
| 177 |
+
batch_prefix=args.batch_prefix,
|
| 178 |
+
method_name=method,
|
| 179 |
+
library_scale=args.library_scale,
|
| 180 |
+
)
|
| 181 |
+
readout_info = dict(adata.uns["poisson_readout"])
|
| 182 |
+
adata.obs["group"] = "unknown"
|
| 183 |
+
elif suffix == ".h5ad":
|
| 184 |
+
adata = _load_h5ad_query(args.query, sample_id_col=args.sample_id_col, batch_key_col=args.batch_key_col, batch_prefix=args.batch_prefix, method=method)
|
| 185 |
+
if args.max_cells is not None and args.max_cells < adata.n_obs:
|
| 186 |
+
rows = np.sort(np.random.default_rng(args.subset_seed).choice(adata.n_obs, size=args.max_cells, replace=False))
|
| 187 |
+
adata = adata[rows].copy()
|
| 188 |
+
adata.obs["npz_row"] = rows
|
| 189 |
+
adata.obs["cell_index"] = np.arange(adata.n_obs, dtype=np.int64)
|
| 190 |
+
adata.obs["group"] = adata.obs["condition"].astype(str).to_numpy() if "condition" in adata.obs.columns else "unknown"
|
| 191 |
+
readout_info = adata.uns["query_input"].get("poisson_readout")
|
| 192 |
+
else:
|
| 193 |
+
raise SystemExit(f"unsupported query format {suffix!r}")
|
| 194 |
+
query_build_info = adata.uns.get("query_input", {}).get("query_build") if suffix == ".h5ad" else None
|
| 195 |
+
n_query_genes = adata.n_vars
|
| 196 |
+
n_input_cells = int(readout_info["input_n_cells"]) if readout_info else int(adata.uns.get("query_input", {}).get("n_input_cells", adata.n_obs))
|
| 197 |
+
subset = adata.n_obs < n_input_cells
|
| 198 |
+
|
| 199 |
+
# ---- gene-space guard (no fabricated zeros) -------------------------------
|
| 200 |
+
ref_vars = SCANVI.prepare_query_anndata(None, str(model_dir), return_reference_var_names=True)
|
| 201 |
+
ref_set, q_set = set(map(str, ref_vars)), set(map(str, adata.var_names))
|
| 202 |
+
missing = sorted(ref_set - q_set)
|
| 203 |
+
dropped = len(q_set - ref_set)
|
| 204 |
+
if missing and not args.allow_missing_genes:
|
| 205 |
+
raise SystemExit(
|
| 206 |
+
f"{len(missing)} of {len(ref_set)} model genes are absent from the query "
|
| 207 |
+
f"(e.g. {missing[:5]}); prepare_query_anndata would zero-pad them. Use a model "
|
| 208 |
+
"trained on a panel contained in the query, or pass --allow-missing-genes."
|
| 209 |
+
)
|
| 210 |
+
SCANVI.prepare_query_anndata(adata, str(model_dir))
|
| 211 |
+
assert list(map(str, adata.var_names)) == list(map(str, ref_vars))
|
| 212 |
+
|
| 213 |
+
# ---- frozen prediction ----------------------------------------------------
|
| 214 |
+
query = SCANVI.load_query_data(adata, str(model_dir), accelerator=accelerator)
|
| 215 |
+
t0 = time.monotonic()
|
| 216 |
+
soft = query.predict(soft=True, batch_size=int(args.eval_batch_size))
|
| 217 |
+
predict_seconds = time.monotonic() - t0
|
| 218 |
+
pred_l2, conf_l2, probs_l2 = C.soft_to_predictions(soft)
|
| 219 |
+
l1_mass = C.l1_probability_mass(probs_l2, l2_to_l1)
|
| 220 |
+
pred_l1 = C.collapse_l1(pred_l2, l2_to_l1)
|
| 221 |
+
conf_l1 = l1_mass.to_numpy()[np.arange(len(pred_l1)), [list(l1_mass.columns).index(x) for x in pred_l1]]
|
| 222 |
+
pred_p5 = C.collapse_pbmc5(pred_l1, other=args.other_label)
|
| 223 |
+
if args.confidence_threshold > 0:
|
| 224 |
+
low = conf_l2 < args.confidence_threshold
|
| 225 |
+
pred_l2 = np.where(low, UNSPEC, pred_l2).astype(object)
|
| 226 |
+
pred_l1 = np.where(low, UNSPEC, pred_l1).astype(object)
|
| 227 |
+
pred_p5 = np.where(low, args.other_label, pred_p5).astype(object)
|
| 228 |
+
|
| 229 |
+
# ---- outputs --------------------------------------------------------------
|
| 230 |
+
sample_ids = adata.obs["sample_id"].astype(str).to_numpy()
|
| 231 |
+
frame = pd.DataFrame(
|
| 232 |
+
{
|
| 233 |
+
"sample_id": sample_ids.astype(object),
|
| 234 |
+
"group": adata.obs["group"].astype(str).to_numpy().astype(object),
|
| 235 |
+
"source": adata.obs["source"].astype(str).to_numpy().astype(object),
|
| 236 |
+
"cell_index": adata.obs["cell_index"].to_numpy().astype(np.int64),
|
| 237 |
+
"celltype_l1_pred": pred_p5,
|
| 238 |
+
"label_confidence": conf_l1.astype(np.float32),
|
| 239 |
+
"aifi_l1": pred_l1,
|
| 240 |
+
"aifi_l2": pred_l2,
|
| 241 |
+
"aifi_l2_confidence": conf_l2.astype(np.float32),
|
| 242 |
+
"aifi_l1_confidence": conf_l1.astype(np.float32),
|
| 243 |
+
"npz_row": adata.obs["npz_row"].to_numpy().astype(np.int64),
|
| 244 |
+
}
|
| 245 |
+
)
|
| 246 |
+
frame.to_parquet(out_dir / "labels.parquet", index=False)
|
| 247 |
+
probs_l2.astype(np.float32).reset_index(names="obs_name").to_parquet(out_dir / "soft_probabilities_l2.parquet", index=False)
|
| 248 |
+
l1_mass.astype(np.float32).reset_index(names="obs_name").to_parquet(out_dir / "probabilities_l1.parquet", index=False)
|
| 249 |
+
|
| 250 |
+
model_manifest_path = args.model_manifest or (model_dir.parent / "MODEL_MANIFEST.json")
|
| 251 |
+
model_manifest = json.loads(model_manifest_path.read_text()) if model_manifest_path.exists() else {}
|
| 252 |
+
training_source = model_manifest.get("reference", {}).get("h5ad")
|
| 253 |
+
labels_6 = list(C.PBMC5_LABELS) + [args.other_label]
|
| 254 |
+
payload = {
|
| 255 |
+
"dataset_id": args.dataset_id,
|
| 256 |
+
"split": args.split,
|
| 257 |
+
"input_h5ad": str(args.query),
|
| 258 |
+
"method": method,
|
| 259 |
+
"out_parquet": str(out_dir / "labels.parquet"),
|
| 260 |
+
"training_source": training_source,
|
| 261 |
+
"target_truth_used_for_fitting": False,
|
| 262 |
+
"classifier": f"aifi_scanvi_rebuild_20260916_frozen_predict[{model_manifest.get('run_name', model_dir.parent.name)}]",
|
| 263 |
+
"labels": labels_6,
|
| 264 |
+
"l2_labels": [str(c) for c in probs_l2.columns],
|
| 265 |
+
"n_cells": int(adata.n_obs),
|
| 266 |
+
"n_genes": int(adata.n_vars),
|
| 267 |
+
"note": "Evaluation-only annotation with a frozen AIFI scANVI (zero query-training epochs); L1 outside PBMC5 -> Other, never dropped.",
|
| 268 |
+
"label_source_column": "AIFI_L2 (reference) -> AIFI_L2_TO_L1 -> PBMC5 + Other",
|
| 269 |
+
"query_train_epochs": 0,
|
| 270 |
+
"confidence_threshold": float(args.confidence_threshold),
|
| 271 |
+
"subset": bool(subset),
|
| 272 |
+
"evaluator_aligned": not bool(subset),
|
| 273 |
+
"gene_space": {
|
| 274 |
+
"join_key": "ensembl_id",
|
| 275 |
+
"model_genes": int(len(ref_set)),
|
| 276 |
+
"query_genes": int(n_query_genes),
|
| 277 |
+
"model_genes_missing_from_query_zero_padded": int(len(missing)),
|
| 278 |
+
"query_genes_outside_model_dropped": int(dropped),
|
| 279 |
+
"rule": "query is subset/reordered to the model's gene list; zero-padding of absent model genes is refused unless --allow-missing-genes",
|
| 280 |
+
},
|
| 281 |
+
"readout": readout_info,
|
| 282 |
+
"query_build": query_build_info,
|
| 283 |
+
"model": {
|
| 284 |
+
"scanvi_model_dir": str(model_dir),
|
| 285 |
+
"model_pt_sha256": C.sha256_file(model_dir / "model.pt"),
|
| 286 |
+
"model_manifest": str(model_manifest_path) if model_manifest_path.exists() else None,
|
| 287 |
+
"held_out_summary": model_manifest.get("held_out_summary"),
|
| 288 |
+
},
|
| 289 |
+
"label_counts": {
|
| 290 |
+
"celltype_l1_pred": {k: int(v) for k, v in pd.Series(pred_p5).value_counts().items()},
|
| 291 |
+
"aifi_l1": {k: int(v) for k, v in pd.Series(pred_l1).value_counts().items()},
|
| 292 |
+
"aifi_l2": {k: int(v) for k, v in pd.Series(pred_l2).value_counts().items()},
|
| 293 |
+
},
|
| 294 |
+
"confidence": {"mean_l2_max_prob": float(conf_l2.mean()), "mean_l1_mass": float(conf_l1.mean()), "frac_l2_max_prob_ge_0.5": float(np.mean(conf_l2 >= 0.5))},
|
| 295 |
+
"timings_s": {"predict": round(predict_seconds, 1), "total": round(time.monotonic() - t_start, 1)},
|
| 296 |
+
"versions": {"scvi-tools": scvi.__version__, "torch": torch.__version__, "anndata": _pkg_version("anndata")},
|
| 297 |
+
"device": args.device,
|
| 298 |
+
"created_at_utc": datetime.now(timezone.utc).isoformat(),
|
| 299 |
+
}
|
| 300 |
+
C.write_json(out_dir / "labels.manifest.json", payload)
|
| 301 |
+
print(json.dumps({k: payload[k] for k in ("method", "n_cells", "n_genes", "label_counts", "confidence", "timings_s", "subset")}, indent=2))
|
| 302 |
+
print(f"-> {out_dir / 'labels.parquet'}")
|
| 303 |
+
return 0
|
| 304 |
+
|
| 305 |
+
|
| 306 |
+
if __name__ == "__main__":
|
| 307 |
+
raise SystemExit(main())
|
paper-releases/20260928/diffusion/data/annotator/aifi_scanvi_f01common_v1/reference/REFERENCE_MANIFEST.json
ADDED
|
@@ -0,0 +1,572 @@
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|
|
| 1 |
+
{
|
| 2 |
+
"schema_version": "aifi_scanvi_rebuild.reference_manifest.v1",
|
| 3 |
+
"built_at_utc": "2026-09-15T16:05:57.806936+00:00",
|
| 4 |
+
"atlas": {
|
| 5 |
+
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| 425 |
+
"path": "reference/aifi_reference_2980.h5ad",
|
| 426 |
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"n_cells": 400000,
|
| 427 |
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|
| 428 |
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|
| 429 |
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|
| 430 |
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"sha256": "e7c8a45724e978a5f32112a4bdb0db1f76821d883d9f1b6ff444c55ddf00b39d",
|
| 431 |
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"library_size_median": 1361.0,
|
| 432 |
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|
| 433 |
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"integer_valued_fraction": 1.0
|
| 434 |
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},
|
| 435 |
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"f01_common": {
|
| 436 |
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"path": "reference/aifi_reference_f01common.h5ad",
|
| 437 |
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"n_cells": 400000,
|
| 438 |
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|
| 439 |
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|
| 440 |
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|
| 441 |
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"sha256": "e90de26e48ec905215e6f33057fb4f57d0cecc7f4c820b6bbf26497b0e45e1e1",
|
| 442 |
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"library_size_median": 537.0,
|
| 443 |
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|
| 444 |
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|
| 445 |
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|
| 446 |
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|
| 447 |
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"side_files": {
|
| 448 |
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"panel_presence_20097": "reference/panel_presence_20097.csv",
|
| 449 |
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"panel_presence_6k": "reference/panel_presence_6k.csv",
|
| 450 |
+
"donor_split": "reference/donor_split.csv",
|
| 451 |
+
"stratum_allocation": "reference/stratum_allocation.csv",
|
| 452 |
+
"cell_selection": "reference/cell_selection.parquet",
|
| 453 |
+
"log": "reference/build_reference.log",
|
| 454 |
+
"panel_presence_2980": "reference/panel_presence_2980.csv",
|
| 455 |
+
"gene_list_2980_json": "queries_2980/gene_list_2980.json",
|
| 456 |
+
"build_reference_2980_log": "reference/build_reference_2980.log"
|
| 457 |
+
},
|
| 458 |
+
"environment": {
|
| 459 |
+
"python": "3.12.14",
|
| 460 |
+
"argv": [
|
| 461 |
+
"build_reference.py",
|
| 462 |
+
"--out-dir",
|
| 463 |
+
"reference"
|
| 464 |
+
]
|
| 465 |
+
},
|
| 466 |
+
"derived_builds": [
|
| 467 |
+
{
|
| 468 |
+
"name": "intersection_2980",
|
| 469 |
+
"built_at_utc": "2026-09-15T16:53:20.289987+00:00",
|
| 470 |
+
"script": "build_reference_2980.py",
|
| 471 |
+
"derived_from": "/home/sj_server_1/PBISC/immun-pbmc-fm/model_8_sparse_data_diffusion/plans/aifi_scanvi_rebuild_20260916/reference/aifi_reference_6k.h5ad",
|
| 472 |
+
"derived_from_sha256": "60683789c961e7e3b8241d004f6d881fc6b42b3393aab8e1fd623e58884e082f",
|
| 473 |
+
"cells": "identical rows, order, obs and counts to the source (verified against cell_selection.parquet / donor_split.csv)",
|
| 474 |
+
"cell_check": {
|
| 475 |
+
"rows": 400000,
|
| 476 |
+
"obs_columns_equal": [
|
| 477 |
+
"atlas_row",
|
| 478 |
+
"split",
|
| 479 |
+
"donor_id",
|
| 480 |
+
"batch_id",
|
| 481 |
+
"batch_key",
|
| 482 |
+
"aifi_l2_train",
|
| 483 |
+
"AIFI_L1",
|
| 484 |
+
"AIFI_L2",
|
| 485 |
+
"AIFI_L3",
|
| 486 |
+
"cohort"
|
| 487 |
+
],
|
| 488 |
+
"cells_by_split": {
|
| 489 |
+
"train": 360310,
|
| 490 |
+
"val": 39690
|
| 491 |
+
},
|
| 492 |
+
"val_donors": [
|
| 493 |
+
"BR1007",
|
| 494 |
+
"BR1016",
|
| 495 |
+
"BR1033",
|
| 496 |
+
"BR1042",
|
| 497 |
+
"BR1059",
|
| 498 |
+
"BR2013",
|
| 499 |
+
"BR2024",
|
| 500 |
+
"BR2037",
|
| 501 |
+
"BR2053",
|
| 502 |
+
"UP1022",
|
| 503 |
+
"UP1025"
|
| 504 |
+
]
|
| 505 |
+
},
|
| 506 |
+
"gene_list_source": "/home/sj_server_1/PBISC/immun-pbmc-fm/model_8_sparse_data_diffusion/analysis/scsemi_benchmark_diffusion_20260913/metrics/panel_6k_e4_2980genes/pbmc5/evaluation_manifest.json",
|
| 507 |
+
"n_genes": 2977,
|
| 508 |
+
"output": "reference/aifi_reference_2980.h5ad",
|
| 509 |
+
"argv": [
|
| 510 |
+
"build_reference_2980.py"
|
| 511 |
+
]
|
| 512 |
+
},
|
| 513 |
+
{
|
| 514 |
+
"name": "f01_common",
|
| 515 |
+
"built_at_utc": "2026-09-23T17:24:11.636292+00:00",
|
| 516 |
+
"script": "build_reference_2980.py",
|
| 517 |
+
"derived_from": "/home/sj_server_1/PBISC/immun-pbmc-fm/model_8_sparse_data_diffusion/plans/aifi_scanvi_rebuild_20260916/reference/aifi_reference_6k.h5ad",
|
| 518 |
+
"derived_from_sha256": "60683789c961e7e3b8241d004f6d881fc6b42b3393aab8e1fd623e58884e082f",
|
| 519 |
+
"cells": "identical rows, order, obs and counts to the source (verified against cell_selection.parquet / donor_split.csv)",
|
| 520 |
+
"cell_check": {
|
| 521 |
+
"rows": 400000,
|
| 522 |
+
"obs_columns_equal": [
|
| 523 |
+
"atlas_row",
|
| 524 |
+
"split",
|
| 525 |
+
"donor_id",
|
| 526 |
+
"batch_id",
|
| 527 |
+
"batch_key",
|
| 528 |
+
"aifi_l2_train",
|
| 529 |
+
"AIFI_L1",
|
| 530 |
+
"AIFI_L2",
|
| 531 |
+
"AIFI_L3",
|
| 532 |
+
"cohort"
|
| 533 |
+
],
|
| 534 |
+
"cells_by_split": {
|
| 535 |
+
"train": 360310,
|
| 536 |
+
"val": 39690
|
| 537 |
+
},
|
| 538 |
+
"val_donors": [
|
| 539 |
+
"BR1007",
|
| 540 |
+
"BR1016",
|
| 541 |
+
"BR1033",
|
| 542 |
+
"BR1042",
|
| 543 |
+
"BR1059",
|
| 544 |
+
"BR2013",
|
| 545 |
+
"BR2024",
|
| 546 |
+
"BR2037",
|
| 547 |
+
"BR2053",
|
| 548 |
+
"UP1022",
|
| 549 |
+
"UP1025"
|
| 550 |
+
]
|
| 551 |
+
},
|
| 552 |
+
"gene_list_source": "/home/sj_server_1/PBISC/immun-pbmc-fm/model_8_sparse_data_diffusion/plans/floor01_campaign_20260923/evaluation_manifest_common.json",
|
| 553 |
+
"n_genes": 1005,
|
| 554 |
+
"output": "reference/aifi_reference_f01common.h5ad",
|
| 555 |
+
"argv": [
|
| 556 |
+
"/home/sj_server_1/PBISC/immun-pbmc-fm/model_8_sparse_data_diffusion/plans/aifi_scanvi_rebuild_20260916/build_reference_2980.py",
|
| 557 |
+
"--gene-list-source",
|
| 558 |
+
"/home/sj_server_1/PBISC/immun-pbmc-fm/model_8_sparse_data_diffusion/plans/floor01_campaign_20260923/evaluation_manifest_common.json",
|
| 559 |
+
"--expected-n",
|
| 560 |
+
"1006",
|
| 561 |
+
"--gene-list-json",
|
| 562 |
+
"/home/sj_server_1/PBISC/immun-pbmc-fm/model_8_sparse_data_diffusion/plans/floor01_campaign_20260923/queries/gene_list_common.json",
|
| 563 |
+
"--gene-list-txt",
|
| 564 |
+
"/home/sj_server_1/PBISC/immun-pbmc-fm/model_8_sparse_data_diffusion/plans/floor01_campaign_20260923/queries/gene_list_common.txt",
|
| 565 |
+
"--name",
|
| 566 |
+
"aifi_reference_f01common.h5ad",
|
| 567 |
+
"--manifest-key",
|
| 568 |
+
"f01_common"
|
| 569 |
+
]
|
| 570 |
+
}
|
| 571 |
+
]
|
| 572 |
+
}
|
paper-releases/20260928/diffusion/data/annotator/aifi_scanvi_f01common_v1/reference/donor_split.csv
ADDED
|
@@ -0,0 +1,109 @@
|
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|
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|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
donor_id,cohort,batch_id,n_cells,split
|
| 2 |
+
BR1001,BR1,B001,18527,train
|
| 3 |
+
BR1002,BR1,B001,18957,train
|
| 4 |
+
BR1003,BR1,B001,19002,train
|
| 5 |
+
BR1004,BR1,B002,17350,train
|
| 6 |
+
BR1005,BR1,B002,17688,train
|
| 7 |
+
BR1006,BR1,B078,17318,train
|
| 8 |
+
BR1007,BR1,B002,17096,val
|
| 9 |
+
BR1008,BR1,B002,15905,train
|
| 10 |
+
BR1009,BR1,B078,17723,train
|
| 11 |
+
BR1010,BR1,B002,15060,train
|
| 12 |
+
BR1011,BR1,B078,16031,train
|
| 13 |
+
BR1012,BR1,B078,15153,train
|
| 14 |
+
BR1013,BR1,B078,20880,train
|
| 15 |
+
BR1014,BR1,B078,18561,train
|
| 16 |
+
BR1015,BR1,B041,15071,train
|
| 17 |
+
BR1016,BR1,B040,14992,val
|
| 18 |
+
BR1017,BR1,B041,15909,train
|
| 19 |
+
BR1018,BR1,B007,16299,train
|
| 20 |
+
BR1019,BR1,B039,19495,train
|
| 21 |
+
BR1021,BR1,B036,13097,train
|
| 22 |
+
BR1023,BR1,B040,15076,train
|
| 23 |
+
BR1024,BR1,B040,16748,train
|
| 24 |
+
BR1025,BR1,B040,16667,train
|
| 25 |
+
BR1026,BR1,B047,19307,train
|
| 26 |
+
BR1028,BR1,B039,17840,train
|
| 27 |
+
BR1030,BR1,B045,19469,train
|
| 28 |
+
BR1031,BR1,B041,15670,train
|
| 29 |
+
BR1032,BR1,B040,16626,train
|
| 30 |
+
BR1033,BR1,B010,17164,val
|
| 31 |
+
BR1037,BR1,B036,17890,train
|
| 32 |
+
BR1040,BR1,B040,15892,train
|
| 33 |
+
BR1041,BR1,B056,17489,train
|
| 34 |
+
BR1042,BR1,B040,18473,val
|
| 35 |
+
BR1043,BR1,B041,13953,train
|
| 36 |
+
BR1044,BR1,B041,14594,train
|
| 37 |
+
BR1045,BR1,B041,14985,train
|
| 38 |
+
BR1047,BR1,B046,17666,train
|
| 39 |
+
BR1048,BR1,B046,17836,train
|
| 40 |
+
BR1049,BR1,B046,17964,train
|
| 41 |
+
BR1050,BR1,B072,15463,train
|
| 42 |
+
BR1051,BR1,B072,22931,train
|
| 43 |
+
BR1052,BR1,B072,20144,train
|
| 44 |
+
BR1054,BR1,B073,14198,train
|
| 45 |
+
BR1056,BR1,B072,15475,train
|
| 46 |
+
BR1057,BR1,B072,16962,train
|
| 47 |
+
BR1058,BR1,B073,20720,train
|
| 48 |
+
BR1059,BR1,B085,14974,val
|
| 49 |
+
BR2002,BR2,B002,16670,train
|
| 50 |
+
BR2003,BR2,B002,15590,train
|
| 51 |
+
BR2005,BR2,B142,14993,train
|
| 52 |
+
BR2008,BR2,B078,17620,train
|
| 53 |
+
BR2009,BR2,B039,11724,train
|
| 54 |
+
BR2010,BR2,B078,23108,train
|
| 55 |
+
BR2012,BR2,B045,14953,train
|
| 56 |
+
BR2013,BR2,B046,15529,val
|
| 57 |
+
BR2014,BR2,B046,16482,train
|
| 58 |
+
BR2015,BR2,B040,13527,train
|
| 59 |
+
BR2016,BR2,B040,17686,train
|
| 60 |
+
BR2018,BR2,B047,18471,train
|
| 61 |
+
BR2019,BR2,B048,17234,train
|
| 62 |
+
BR2020,BR2,B048,15328,train
|
| 63 |
+
BR2021,BR2,B048,16802,train
|
| 64 |
+
BR2022,BR2,B043,18494,train
|
| 65 |
+
BR2023,BR2,B046,16175,train
|
| 66 |
+
BR2024,BR2,B045,18458,val
|
| 67 |
+
BR2025,BR2,B050,24539,train
|
| 68 |
+
BR2026,BR2,B053,18955,train
|
| 69 |
+
BR2028,BR2,B054,20762,train
|
| 70 |
+
BR2029,BR2,B132,12658,train
|
| 71 |
+
BR2030,BR2,B054,22728,train
|
| 72 |
+
BR2031,BR2,B056,16208,train
|
| 73 |
+
BR2032,BR2,B073,14161,train
|
| 74 |
+
BR2033,BR2,B067,12746,train
|
| 75 |
+
BR2034,BR2,B053,16734,train
|
| 76 |
+
BR2035,BR2,B055,10217,train
|
| 77 |
+
BR2036,BR2,B053,14677,train
|
| 78 |
+
BR2037,BR2,B056,17483,val
|
| 79 |
+
BR2038,BR2,B056,15915,train
|
| 80 |
+
BR2039,BR2,B077,18063,train
|
| 81 |
+
BR2040,BR2,B082,13397,train
|
| 82 |
+
BR2041,BR2,B064,18764,train
|
| 83 |
+
BR2042,BR2,B060,16943,train
|
| 84 |
+
BR2043,BR2,B080,16064,train
|
| 85 |
+
BR2044,BR2,B080,17604,train
|
| 86 |
+
BR2045,BR2,B073,13951,train
|
| 87 |
+
BR2046,BR2,B145,14290,train
|
| 88 |
+
BR2047,BR2,B077,18200,train
|
| 89 |
+
BR2048,BR2,B077,26131,train
|
| 90 |
+
BR2050,BR2,B084,18111,train
|
| 91 |
+
BR2051,BR2,B084,18490,train
|
| 92 |
+
BR2052,BR2,B060,16312,train
|
| 93 |
+
BR2053,BR2,B145,12571,val
|
| 94 |
+
UP1008,UP1,B053,20902,train
|
| 95 |
+
UP1011,UP1,B060,14645,train
|
| 96 |
+
UP1012,UP1,B053,16176,train
|
| 97 |
+
UP1014,UP1,B063,20613,train
|
| 98 |
+
UP1015,UP1,B063,18620,train
|
| 99 |
+
UP1017,UP1,B094,16871,train
|
| 100 |
+
UP1018,UP1,B094,17486,train
|
| 101 |
+
UP1021,UP1,B094,14124,train
|
| 102 |
+
UP1022,UP1,B094,21689,val
|
| 103 |
+
UP1023,UP1,B096,13291,train
|
| 104 |
+
UP1024,UP1,B096,6632,train
|
| 105 |
+
UP1025,UP1,B096,13282,val
|
| 106 |
+
UP1026,UP1,B096,17517,train
|
| 107 |
+
UP1031,UP1,B138,17706,train
|
| 108 |
+
UP1032,UP1,B138,16345,train
|
| 109 |
+
UP1034,UP1,B138,18018,train
|