Archive 4 checkpoints (1-4)
Browse files- paper-releases/pbisc-diffusion/updates/20261012T130738Z-strictpairs-implementation/diffusion/dataset/server_1/model8/plans/paper_figures_strictpairs_20261012/archive/20261012T130738Z-strictpairs-implementation/snapshot/tools/ablation_composition.py +322 -0
- paper-releases/pbisc-diffusion/updates/20261012T130738Z-strictpairs-implementation/diffusion/dataset/server_1/model8/plans/paper_figures_strictpairs_20261012/archive/20261012T130738Z-strictpairs-implementation/snapshot/tools/archive_completed.py +383 -0
- paper-releases/pbisc-diffusion/updates/20261012T130738Z-strictpairs-implementation/diffusion/dataset/server_1/model8/plans/paper_figures_strictpairs_20261012/archive/20261012T130738Z-strictpairs-implementation/snapshot/tools/assemble_manuscript.py +565 -0
- paper-releases/pbisc-diffusion/updates/20261012T130738Z-strictpairs-implementation/diffusion/dataset/server_1/model8/plans/paper_figures_strictpairs_20261012/archive/20261012T130738Z-strictpairs-implementation/snapshot/tools/build_figure1.py +273 -0
paper-releases/pbisc-diffusion/updates/20261012T130738Z-strictpairs-implementation/diffusion/dataset/server_1/model8/plans/paper_figures_strictpairs_20261012/archive/20261012T130738Z-strictpairs-implementation/snapshot/tools/ablation_composition.py
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| 1 |
+
#!/usr/bin/env python3
|
| 2 |
+
"""CPU frozen-annotator composition on the exact Figure 2 P/C selected readout.
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| 3 |
+
|
| 4 |
+
The existing P/C table is immutable. Every selected row and Poisson-count hash
|
| 5 |
+
must match its receipt before a separate composition table can be produced.
|
| 6 |
+
"""
|
| 7 |
+
|
| 8 |
+
from __future__ import annotations
|
| 9 |
+
|
| 10 |
+
import argparse
|
| 11 |
+
import gc
|
| 12 |
+
import hashlib
|
| 13 |
+
import json
|
| 14 |
+
import os
|
| 15 |
+
import subprocess
|
| 16 |
+
from datetime import datetime, timezone
|
| 17 |
+
from pathlib import Path
|
| 18 |
+
|
| 19 |
+
import h5py
|
| 20 |
+
import numpy as np
|
| 21 |
+
import pandas as pd
|
| 22 |
+
from scipy import sparse
|
| 23 |
+
|
| 24 |
+
import rescore_pretrain_ablations as pc
|
| 25 |
+
|
| 26 |
+
ROOT = pc.ROOT
|
| 27 |
+
WORK = ROOT / "work/ablation_composition_v1"
|
| 28 |
+
REBUILD = pc.MODEL / "plans/aifi_scanvi_rebuild_20260916"
|
| 29 |
+
MODEL = REBUILD / "runs/aifi_scanvi_f01common_v1/scanvi_model"
|
| 30 |
+
TRUTH_LABELS = pc.PANEL / "labels/truth_target/labels.parquet"
|
| 31 |
+
TRUTH_LABEL_MANIFEST = TRUTH_LABELS.with_name("labels.manifest.json")
|
| 32 |
+
PC_RECEIPT = ROOT / "source_data/ablation_pretrain_pc_receipt.json"
|
| 33 |
+
PC_CSV = ROOT / "source_data/ablation_pretrain_pc.csv"
|
| 34 |
+
SCANVI_PY = Path("/home/sj_server_1/miniforge3/envs/scanvi/bin/python")
|
| 35 |
+
DATASET = "004_A_GSE135779_SLE_PBMC"
|
| 36 |
+
LABELS = ["T cell", "B cell", "Monocyte", "NK cell", "DC", "Other"]
|
| 37 |
+
|
| 38 |
+
|
| 39 |
+
def sha_file(path: Path) -> str:
|
| 40 |
+
digest = hashlib.sha256()
|
| 41 |
+
with path.open("rb") as stream:
|
| 42 |
+
while chunk := stream.read(8 * 1024 * 1024):
|
| 43 |
+
digest.update(chunk)
|
| 44 |
+
return digest.hexdigest()
|
| 45 |
+
|
| 46 |
+
|
| 47 |
+
def file_record(path: Path) -> dict:
|
| 48 |
+
before = path.stat()
|
| 49 |
+
digest = sha_file(path)
|
| 50 |
+
after = path.stat()
|
| 51 |
+
if (before.st_size, before.st_mtime_ns) != (after.st_size, after.st_mtime_ns):
|
| 52 |
+
raise ValueError(f"source changed during hashing: {path}")
|
| 53 |
+
return {"path": str(path), "sha256": digest, "bytes": after.st_size}
|
| 54 |
+
|
| 55 |
+
|
| 56 |
+
def assert_array_hash(array: np.ndarray, expected: str, name: str) -> None:
|
| 57 |
+
if pc.sha_array(array) != expected:
|
| 58 |
+
raise ValueError(f"{name}: reconstructed array differs from the P/C receipt")
|
| 59 |
+
|
| 60 |
+
|
| 61 |
+
def decode_obs(group) -> np.ndarray:
|
| 62 |
+
if isinstance(group, h5py.Group):
|
| 63 |
+
categories = np.asarray([x.decode() if isinstance(x, bytes) else str(x) for x in group["categories"][:]])
|
| 64 |
+
codes = group["codes"][:]
|
| 65 |
+
if (codes < 0).any():
|
| 66 |
+
raise ValueError("missing categorical observation")
|
| 67 |
+
return categories[codes]
|
| 68 |
+
return np.asarray([x.decode() if isinstance(x, bytes) else str(x) for x in group[:]])
|
| 69 |
+
|
| 70 |
+
|
| 71 |
+
def align_truth_labels(frame: pd.DataFrame, truth_donors: np.ndarray) -> np.ndarray:
|
| 72 |
+
if frame["cell_index"].duplicated().any():
|
| 73 |
+
raise ValueError("truth label cell_index is not unique")
|
| 74 |
+
index = frame["cell_index"].to_numpy()
|
| 75 |
+
if len(index) != len(truth_donors) or set(index) != set(range(len(truth_donors))):
|
| 76 |
+
raise ValueError("truth labels must cover every original cell row exactly once")
|
| 77 |
+
ordered = frame.set_index("cell_index").loc[np.arange(len(truth_donors))]
|
| 78 |
+
if not np.array_equal(ordered["sample_id"].to_numpy(), truth_donors):
|
| 79 |
+
raise ValueError("truth label donor identity differs from the H5AD row")
|
| 80 |
+
return ordered["celltype_l1_pred"].to_numpy(dtype=str)
|
| 81 |
+
|
| 82 |
+
|
| 83 |
+
def composition_rows(reference: np.ndarray, candidate: np.ndarray,
|
| 84 |
+
reference_donors: np.ndarray, candidate_donors: np.ndarray,
|
| 85 |
+
donors: list[str], labels: list[str]) -> tuple[list[dict], list[dict]]:
|
| 86 |
+
if set(reference) - set(labels) or set(candidate) - set(labels):
|
| 87 |
+
raise ValueError("unrecognized composition label")
|
| 88 |
+
if len(reference) != len(reference_donors) or len(candidate) != len(candidate_donors):
|
| 89 |
+
raise ValueError("cell and donor arrays have different lengths")
|
| 90 |
+
summary, proportions = [], []
|
| 91 |
+
for donor in donors:
|
| 92 |
+
real = reference[reference_donors == donor]
|
| 93 |
+
generated = candidate[candidate_donors == donor]
|
| 94 |
+
if not len(real) or not len(generated):
|
| 95 |
+
raise ValueError(f"{donor}: no reference or candidate cells")
|
| 96 |
+
pr = np.asarray([np.mean(real == label) for label in labels])
|
| 97 |
+
pg = np.asarray([np.mean(generated == label) for label in labels])
|
| 98 |
+
summary.append({"donor": donor, "comp_l1": float(np.abs(pr - pg).sum()),
|
| 99 |
+
"n_reference": len(real), "n_candidate": len(generated)})
|
| 100 |
+
proportions.extend({"donor": donor, "cell_type": label, "observed_fraction": float(r),
|
| 101 |
+
"candidate_fraction": float(g)} for label, r, g in zip(labels, pr, pg))
|
| 102 |
+
return summary, proportions
|
| 103 |
+
|
| 104 |
+
|
| 105 |
+
def verify_records(records: dict) -> None:
|
| 106 |
+
for name, record in records.items():
|
| 107 |
+
if sha_file(Path(record["path"])) != record["sha256"]:
|
| 108 |
+
raise ValueError(f"changed bound input: {name}")
|
| 109 |
+
|
| 110 |
+
|
| 111 |
+
def prepare() -> dict:
|
| 112 |
+
import anndata as ad
|
| 113 |
+
|
| 114 |
+
complete = WORK / "PREPARED.json"
|
| 115 |
+
if complete.exists():
|
| 116 |
+
receipt = json.loads(complete.read_text())
|
| 117 |
+
verify_records(receipt["inputs"])
|
| 118 |
+
verify_records(receipt["outputs"])
|
| 119 |
+
return receipt
|
| 120 |
+
if WORK.exists() and any(WORK.iterdir()):
|
| 121 |
+
raise FileExistsError(f"partial analysis exists; preserve and inspect before retry: {WORK}")
|
| 122 |
+
WORK.mkdir(parents=True, exist_ok=True)
|
| 123 |
+
old = json.loads(PC_RECEIPT.read_text())
|
| 124 |
+
if old["schema"] != "pbisc.fig2.pretrain_pc.v1" or old["recipe"]["per_donor_per_set"] != 100:
|
| 125 |
+
raise ValueError("unexpected P/C recipe")
|
| 126 |
+
ids = pc.panel_gene_ids()
|
| 127 |
+
assert_array_hash(np.asarray(ids, dtype="S20"), old["gene_axis"]["ids_sha256"], "gene axis")
|
| 128 |
+
truth_manifest = json.loads(TRUTH_LABEL_MANIFEST.read_text())
|
| 129 |
+
if truth_manifest["target_truth_used_for_fitting"] or truth_manifest["query_train_epochs"] != 0:
|
| 130 |
+
raise ValueError("truth annotation was not frozen")
|
| 131 |
+
model_record = file_record(MODEL / "model.pt")
|
| 132 |
+
if model_record["sha256"] != truth_manifest["model"]["model_pt_sha256"]:
|
| 133 |
+
raise ValueError("frozen annotator differs from the existing truth-label model")
|
| 134 |
+
with h5py.File(pc.TRUTH) as f:
|
| 135 |
+
truth_donors = decode_obs(f["obs/donor_id"])
|
| 136 |
+
truth_labels = align_truth_labels(pd.read_parquet(TRUTH_LABELS), truth_donors)
|
| 137 |
+
inputs = {"pc_receipt": file_record(PC_RECEIPT), "pc_csv": file_record(PC_CSV),
|
| 138 |
+
"truth": file_record(pc.TRUTH), "truth_labels": file_record(TRUTH_LABELS),
|
| 139 |
+
"truth_label_manifest": file_record(TRUTH_LABEL_MANIFEST), "model": model_record,
|
| 140 |
+
"annotator": file_record(REBUILD / "predict_scanvi.py"),
|
| 141 |
+
"annotator_common": file_record(REBUILD / "scanvi_common.py"),
|
| 142 |
+
"gene_mapping": file_record(pc.GENES_TSV), "pc_script": file_record(Path(pc.__file__)),
|
| 143 |
+
"composition_script": file_record(Path(__file__))}
|
| 144 |
+
matrices, mapping_rows, selected = [], [], {}
|
| 145 |
+
families = {}
|
| 146 |
+
shared = None
|
| 147 |
+
cursor = 0
|
| 148 |
+
for family, specs in pc.family_specs().items():
|
| 149 |
+
evidence = old["families"][family]
|
| 150 |
+
if evidence["status"] != "complete":
|
| 151 |
+
raise ValueError(f"{family}: P/C family incomplete")
|
| 152 |
+
donors = evidence["donor_ids"]
|
| 153 |
+
r1, r2 = pc.balanced_real_split(truth_donors, donors, 100, pc.SEED)
|
| 154 |
+
assert_array_hash(r1, evidence["real_R1_rows_sha256"], "real R1 rows")
|
| 155 |
+
assert_array_hash(r2, evidence["real_R2_rows_sha256"], "real R2 rows")
|
| 156 |
+
if shared is None:
|
| 157 |
+
shared = (donors, r1, r2)
|
| 158 |
+
truth_cols = pc.gene_columns(pc.benchmark_gene_ids(), ids)
|
| 159 |
+
real = pc.load_real(np.concatenate([r1, r2]), truth_cols)
|
| 160 |
+
for method, counts, rows in zip(["real_R1", "real_R2_independent"], np.split(real, 2), [r1, r2]):
|
| 161 |
+
selected[method] = counts
|
| 162 |
+
matrices.append(sparse.csr_matrix(counts))
|
| 163 |
+
mapping_rows.extend({"query_row": cursor + i, "family": "shared_real", "method": method,
|
| 164 |
+
"donor": str(truth_donors[row]), "source_row": int(row),
|
| 165 |
+
"existing_truth_label": str(truth_labels[row])} for i, row in enumerate(rows))
|
| 166 |
+
cursor += len(rows)
|
| 167 |
+
del real
|
| 168 |
+
elif donors != shared[0] or not np.array_equal(r1, shared[1]) or not np.array_equal(r2, shared[2]):
|
| 169 |
+
raise ValueError("families do not share the exact real donor/cell reference")
|
| 170 |
+
families[family] = {"donor_ids": donors, "real_R1_rows_sha256": pc.sha_array(r1),
|
| 171 |
+
"real_R2_rows_sha256": pc.sha_array(r2), "methods": {}}
|
| 172 |
+
for method, source in specs:
|
| 173 |
+
print(f"hashing and reconstructing {family}/{method}", flush=True)
|
| 174 |
+
record = file_record(source)
|
| 175 |
+
generated_receipt_path = source.with_suffix(".log")
|
| 176 |
+
if generated_receipt_path.exists():
|
| 177 |
+
generated_receipt = json.loads(generated_receipt_path.read_text())
|
| 178 |
+
if generated_receipt.get("output_sha256") != record["sha256"]:
|
| 179 |
+
raise ValueError(f"generation receipt SHA does not match: {source}")
|
| 180 |
+
record["generation_receipt"] = file_record(generated_receipt_path)
|
| 181 |
+
inputs[method] = record
|
| 182 |
+
meta = pc.npz_metadata(source)
|
| 183 |
+
if meta["sample_ids"] != donors:
|
| 184 |
+
raise ValueError(f"{method}: changed donor order")
|
| 185 |
+
rows = pc.selected_generated_rows(meta["bulk_index"], len(donors), 100, pc.SEED)
|
| 186 |
+
assert_array_hash(rows, evidence["generated_rows_sha256"], "generated rows")
|
| 187 |
+
cols = pc.gene_columns(meta["gene_ids"], ids)
|
| 188 |
+
rates = pc.stream_selected_npz(source, rows, cols)
|
| 189 |
+
counts = np.random.default_rng(pc.POISSON_SEED).poisson(rates).astype(np.float32)
|
| 190 |
+
assert_array_hash(counts, evidence["source_files"][method]["selected_poisson_counts_sha256"], method)
|
| 191 |
+
selected[method] = counts
|
| 192 |
+
matrices.append(sparse.csr_matrix(counts))
|
| 193 |
+
donor_rows = np.asarray(donors)[meta["bulk_index"][rows]]
|
| 194 |
+
mapping_rows.extend({"query_row": cursor + i, "family": family, "method": method,
|
| 195 |
+
"donor": str(donor_rows[i]), "source_row": int(row),
|
| 196 |
+
"existing_truth_label": ""} for i, row in enumerate(rows))
|
| 197 |
+
cursor += len(rows)
|
| 198 |
+
families[family]["methods"][method] = {"selected_rows_sha256": pc.sha_array(rows),
|
| 199 |
+
"selected_poisson_counts_sha256": pc.sha_array(counts)}
|
| 200 |
+
mapping = pd.DataFrame(mapping_rows)
|
| 201 |
+
mapping.to_csv(WORK / "query_rows.csv", index=False)
|
| 202 |
+
obs = pd.DataFrame({"sample_id": mapping["donor"].to_numpy(), "source": mapping["method"].to_numpy(),
|
| 203 |
+
"batch_key": (DATASET + "_" + mapping["donor"]).to_numpy()},
|
| 204 |
+
index=[f"selected_{i}" for i in range(cursor)])
|
| 205 |
+
query = ad.AnnData(X=sparse.vstack(matrices, format="csr"), obs=obs,
|
| 206 |
+
var=pd.DataFrame(index=ids))
|
| 207 |
+
query.uns["query_build"] = {"kind": "exact_pc_selected_readout", "pc_receipt_sha256": inputs["pc_receipt"]["sha256"],
|
| 208 |
+
"poisson_seed": pc.POISSON_SEED, "real_cells_untouched": True}
|
| 209 |
+
query.write_h5ad(WORK / "selected_readout.h5ad", compression="gzip")
|
| 210 |
+
np.savez_compressed(WORK / "selected_counts.npz", **selected, gene_ids=np.asarray(ids), donor_ids=np.asarray(shared[0]))
|
| 211 |
+
result = {"schema": "pbisc.fig2.ablation-composition-inputs.v1", "status": "complete",
|
| 212 |
+
"created_at_utc": datetime.now(timezone.utc).isoformat(), "inputs": inputs,
|
| 213 |
+
"families": families, "n_query_rows": cursor,
|
| 214 |
+
"outputs": {name: file_record(WORK / name) for name in ["query_rows.csv", "selected_readout.h5ad", "selected_counts.npz"]}}
|
| 215 |
+
complete.write_text(json.dumps(result, indent=2) + "\n")
|
| 216 |
+
return result
|
| 217 |
+
|
| 218 |
+
|
| 219 |
+
def annotate() -> None:
|
| 220 |
+
prepared = json.loads((WORK / "PREPARED.json").read_text())
|
| 221 |
+
verify_records(prepared["outputs"])
|
| 222 |
+
output = WORK / "annotation"
|
| 223 |
+
if output.exists():
|
| 224 |
+
raise FileExistsError(f"annotation already exists; preserve before retry: {output}")
|
| 225 |
+
env = dict(os.environ, CUDA_VISIBLE_DEVICES="", OMP_NUM_THREADS="2", MKL_NUM_THREADS="2", OPENBLAS_NUM_THREADS="2", PYTHONNOUSERSITE="1")
|
| 226 |
+
command = [str(SCANVI_PY), str(REBUILD / "predict_scanvi.py"), "--model-dir", str(MODEL),
|
| 227 |
+
"--query", str(WORK / "selected_readout.h5ad"), "--out-dir", str(output),
|
| 228 |
+
"--method-name", "ablation_pc_selected_readout", "--dataset-id", DATASET,
|
| 229 |
+
"--split", "primary_kmeans", "--sample-id-col", "sample_id", "--batch-key-col", "batch_key",
|
| 230 |
+
"--seed", str(pc.POISSON_SEED), "--device", "cpu", "--num-threads", "2", "--eval-batch-size", "2048"]
|
| 231 |
+
with (WORK / "annotation.log").open("w") as log:
|
| 232 |
+
subprocess.run(command, env=env, check=True, stdout=log, stderr=subprocess.STDOUT)
|
| 233 |
+
(WORK / "ANNOTATION_RUN.json").write_text(json.dumps({"command": command, "device": "cpu",
|
| 234 |
+
"query_sha256": prepared["outputs"]["selected_readout.h5ad"]["sha256"],
|
| 235 |
+
"labels": file_record(output / "labels.parquet"), "manifest": file_record(output / "labels.manifest.json")}, indent=2) + "\n")
|
| 236 |
+
|
| 237 |
+
|
| 238 |
+
def summarize() -> dict:
|
| 239 |
+
output_receipt = ROOT / "source_data/ablation_pretrain_composition_receipt.json"
|
| 240 |
+
if output_receipt.exists():
|
| 241 |
+
raise FileExistsError("composition already complete; preserve existing version")
|
| 242 |
+
prepared = json.loads((WORK / "PREPARED.json").read_text())
|
| 243 |
+
verify_records(prepared["inputs"])
|
| 244 |
+
verify_records(prepared["outputs"])
|
| 245 |
+
annotation_run = json.loads((WORK / "ANNOTATION_RUN.json").read_text())
|
| 246 |
+
verify_records({key: annotation_run[key] for key in ["labels", "manifest"]})
|
| 247 |
+
manifest = json.loads((WORK / "annotation/labels.manifest.json").read_text())
|
| 248 |
+
if manifest["device"] != "cpu" or manifest["query_train_epochs"] != 0 or manifest["target_truth_used_for_fitting"]:
|
| 249 |
+
raise ValueError("annotator is not frozen CPU prediction")
|
| 250 |
+
if manifest["model"]["model_pt_sha256"] != prepared["inputs"]["model"]["sha256"]:
|
| 251 |
+
raise ValueError("changed annotation model")
|
| 252 |
+
if manifest["gene_space"]["model_genes_missing_from_query_zero_padded"] != 0:
|
| 253 |
+
raise ValueError("missing annotator genes")
|
| 254 |
+
mapping = pd.read_csv(WORK / "query_rows.csv", keep_default_na=False)
|
| 255 |
+
labels = pd.read_parquet(WORK / "annotation/labels.parquet")
|
| 256 |
+
if labels["npz_row"].duplicated().any() or set(labels["npz_row"]) != set(mapping["query_row"]):
|
| 257 |
+
raise ValueError("annotation does not cover query rows exactly once")
|
| 258 |
+
labels = labels.set_index("npz_row").loc[mapping["query_row"]].reset_index()
|
| 259 |
+
if not np.array_equal(labels["sample_id"].to_numpy(), mapping["donor"].to_numpy()):
|
| 260 |
+
raise ValueError("annotated donor identity mismatch")
|
| 261 |
+
if not np.array_equal(labels["source"].to_numpy(), mapping["method"].to_numpy()):
|
| 262 |
+
raise ValueError("annotated method identity mismatch")
|
| 263 |
+
mapping["label"] = labels["celltype_l1_pred"].to_numpy()
|
| 264 |
+
real_rows = mapping["family"] == "shared_real"
|
| 265 |
+
concordance = float(np.mean(mapping.loc[real_rows, "label"] == mapping.loc[real_rows, "existing_truth_label"]))
|
| 266 |
+
if concordance < 0.99:
|
| 267 |
+
raise ValueError(f"selected real annotation differs materially from original labels: {concordance}")
|
| 268 |
+
reference = mapping[mapping["method"] == "real_R1"]
|
| 269 |
+
rows, proportions = [], []
|
| 270 |
+
for family, evidence in prepared["families"].items():
|
| 271 |
+
for method in ["real_R2_independent", *evidence["methods"]]:
|
| 272 |
+
candidate = mapping[mapping["method"] == method]
|
| 273 |
+
summary, detail = composition_rows(reference["label"].to_numpy(), candidate["label"].to_numpy(),
|
| 274 |
+
reference["donor"].to_numpy(), candidate["donor"].to_numpy(), evidence["donor_ids"], LABELS)
|
| 275 |
+
rows.extend({"family": family, "method": method, **row} for row in summary)
|
| 276 |
+
proportions.extend({"family": family, "method": method, **row} for row in detail)
|
| 277 |
+
table = pd.DataFrame(rows)
|
| 278 |
+
table.to_csv(ROOT / "source_data/ablation_pretrain_composition.csv", index=False)
|
| 279 |
+
pd.DataFrame(proportions).to_csv(ROOT / "source_data/ablation_pretrain_composition_proportions.csv", index=False)
|
| 280 |
+
aggregate = table.groupby(["family", "method"], sort=False)["comp_l1"].agg(["mean", "std", "count"]).reset_index()
|
| 281 |
+
aggregate.columns = ["family", "method", "comp_l1_mean", "comp_l1_sd", "n_donors"]
|
| 282 |
+
aggregate.to_csv(ROOT / "source_data/ablation_pretrain_composition_summary.csv", index=False)
|
| 283 |
+
receipt = {"schema": "pbisc.fig2.ablation-composition.v1", "status": "complete",
|
| 284 |
+
"created_at_utc": datetime.now(timezone.utc).isoformat(), "prepared_inputs": file_record(WORK / "PREPARED.json"),
|
| 285 |
+
"inputs": prepared["inputs"], "selected_readout": prepared["outputs"],
|
| 286 |
+
"annotation": {"run": file_record(WORK / "ANNOTATION_RUN.json"), **annotation_run},
|
| 287 |
+
"recipe": {"reference": "the same 4200 real R1 cells used to fit P/C geometry",
|
| 288 |
+
"candidate": "100 cells per donor; exact P/C selected arrays verified by SHA256",
|
| 289 |
+
"real_control": "independent 4200 real R2 cells; same observed R1 reference",
|
| 290 |
+
"classifier": manifest["classifier"], "classifier_fitting": "external AIFI only; zero query training",
|
| 291 |
+
"label_space": LABELS, "classifier_gene_space": manifest["gene_space"],
|
| 292 |
+
"readout": "same selected 1006-gene Poisson integer counts as P/C; real counts untouched",
|
| 293 |
+
"summary": "unweighted mean of donor L1 errors; L1=sum over all six label fractions",
|
| 294 |
+
"biological_unit": "donor", "sampling_seed": pc.SEED, "poisson_seed": pc.POISSON_SEED,
|
| 295 |
+
"families_separate": True, "real_label_concordance_with_original_frozen_annotation": concordance},
|
| 296 |
+
"limitations": ["Single 100-cell draw per donor; donor sampling noise is shown by the independent real R2 control.",
|
| 297 |
+
"Architecture 1% and gene-panel 0.1% floors remain separate comparisons.",
|
| 298 |
+
"Composition describes frozen-annotator categories, not manual ground-truth identities.",
|
| 299 |
+
"The fixed AIFI annotator consumes 1005 of the 1006 measured P/C genes; no missing genes are fabricated."],
|
| 300 |
+
"outputs": {name: file_record(ROOT / "source_data" / name) for name in [
|
| 301 |
+
"ablation_pretrain_composition.csv", "ablation_pretrain_composition_proportions.csv", "ablation_pretrain_composition_summary.csv"]}}
|
| 302 |
+
output_receipt.write_text(json.dumps(receipt, indent=2) + "\n")
|
| 303 |
+
print(aggregate.to_string(index=False), flush=True)
|
| 304 |
+
return receipt
|
| 305 |
+
|
| 306 |
+
|
| 307 |
+
def main(argv=None) -> int:
|
| 308 |
+
parser = argparse.ArgumentParser(description=__doc__.splitlines()[0])
|
| 309 |
+
parser.add_argument("--stage", choices=["prepare", "annotate", "summarize", "all"], default="all")
|
| 310 |
+
args = parser.parse_args(argv)
|
| 311 |
+
if args.stage in ["prepare", "all"]:
|
| 312 |
+
prepare()
|
| 313 |
+
gc.collect()
|
| 314 |
+
if args.stage in ["annotate", "all"]:
|
| 315 |
+
annotate()
|
| 316 |
+
if args.stage in ["summarize", "all"]:
|
| 317 |
+
summarize()
|
| 318 |
+
return 0
|
| 319 |
+
|
| 320 |
+
|
| 321 |
+
if __name__ == "__main__":
|
| 322 |
+
raise SystemExit(main())
|
paper-releases/pbisc-diffusion/updates/20261012T130738Z-strictpairs-implementation/diffusion/dataset/server_1/model8/plans/paper_figures_strictpairs_20261012/archive/20261012T130738Z-strictpairs-implementation/snapshot/tools/archive_completed.py
ADDED
|
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#!/usr/bin/env python3
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"""Create an immutable, scoped task snapshot/request; never prepare or publish.
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Generated arrays remain location-only. A snapshot is not a scientific-completion
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claim: draft code and manuscripts retain intermediate state. This helper reads
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only the named Figure 1--5 task and its three explicitly adapted legacy files.
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"""
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from __future__ import annotations
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import argparse
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import datetime as dt
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import hashlib
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import json
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from pathlib import Path
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import re
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import shutil
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import subprocess
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PLAN = Path(__file__).resolve().parents[1]
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MODEL8 = PLAN.parents[1]
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RELEASE = Path('/home/sj_server_1/PBISC/paper-release-20260928')
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ID_RE = re.compile(r'[0-9]{8}T[0-9]{6}Z-[a-z0-9-]+\Z')
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SKIP_PARTS = {'.git', '__pycache__', '.pytest_cache', 'runtime_env', 'Rlib'}
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PREVIEW_NOTE = ('Restructuring PREVIEW; strict experiments/derived panels remain '
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'incomplete. This is not a final manuscript or final Figure 1--5 set.')
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def sha(path: Path) -> str:
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h = hashlib.sha256()
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with path.open('rb') as f:
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for chunk in iter(lambda: f.read(1024 * 1024), b''):
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h.update(chunk)
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return h.hexdigest()
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+
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def fingerprint(path: Path) -> tuple[int, int, int, int]:
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if path.is_symlink() or any(p.is_symlink() for p in path.parents):
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raise ValueError(f'symlink refused: {path}')
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s = path.stat()
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if not path.is_file():
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raise ValueError(f'not a regular file: {path}')
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return s.st_dev, s.st_ino, s.st_size, s.st_mtime_ns
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def stable_hash(path: Path) -> str:
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before = fingerprint(path)
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value = sha(path)
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if fingerprint(path) != before:
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raise RuntimeError(f'file changed during hash: {path}')
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return value
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def files_under(folder: Path):
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return sorted(p for p in folder.rglob('*')
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if p.is_file() and not any(x in SKIP_PARTS for x in p.parts))
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def json_load(path: Path):
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return json.loads(path.read_text())
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def write_json(path: Path, value):
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path.parent.mkdir(parents=True, exist_ok=True)
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with path.open('x') as f:
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json.dump(value, f, indent=2, ensure_ascii=False)
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f.write('\n')
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def observation(argv):
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result = subprocess.run(argv, capture_output=True, text=True, timeout=30)
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return {'argv': argv, 'returncode': result.returncode,
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'stdout': result.stdout.strip(), 'stderr': result.stderr.strip()}
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def operation_state(name: str) -> str:
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path = PLAN / 'receipts' / f'{name}.json'
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if not path.is_file():
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return 'planned'
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state = json_load(path).get('state')
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return state if state in {'running', 'failed'} else 'planned'
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def completion_gate() -> None:
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final = json_load(PLAN / 'FINALIZATION_STATUS.json')
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if final.get('stage') != 'all' or final.get('state') not in {'complete', 'completed'}:
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raise ValueError('complete archive requires successful all-stage finalization')
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from assemble_manuscript import strict_gate
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gaps, _ = strict_gate()
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if gaps:
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raise ValueError('complete archive strict gates failed: ' + '; '.join(gaps))
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if json_load(PLAN / 'manuscript/integration_manifest.json').get('mode') != 'complete':
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raise ValueError('complete archive cannot contain a preview manuscript')
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for relative in ['manuscript/main.pdf', 'manuscript/supplementary.pdf',
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'deck/paper_figures_final.pptx', 'deck/paper_figures_final.pdf']:
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if not (PLAN / relative).is_file():
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raise ValueError(f'missing final document: {relative}')
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def build(identifier: str, state: str = 'in-progress') -> Path:
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if not ID_RE.fullmatch(identifier):
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raise ValueError('invalid update identifier')
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complete = state == 'complete'
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if complete:
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completion_gate()
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work_state = 'completed' if complete else 'intermediate'
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work_note = 'Completed source-bound Figure 1--5 campaign; Figure 6 remains reserved' if complete else PREVIEW_NOTE
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destination = PLAN / 'archive' / identifier
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destination.mkdir(parents=True, exist_ok=False)
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payload = destination / 'snapshot'
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assets, mapping = [], []
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seen = set()
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def register(path, kind, state, reason, copy=True, relative=None):
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path = Path(path)
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if path in seen:
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return
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seen.add(path)
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if not path.is_relative_to(MODEL8) and not path.is_relative_to(RELEASE):
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raise ValueError(f'outside explicit scope: {path}')
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before = fingerprint(path)
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digest = stable_hash(path)
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archived = path
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if copy:
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rel = relative or (path.relative_to(PLAN) if path.is_relative_to(PLAN)
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else Path('legacy_adapters') / path.relative_to(MODEL8))
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# The archive intentionally forbids generated array payload paths;
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# only their small metadata may be copied, into a named receipt area.
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rel = Path(*('inference_metadata' if x == 'generated' else x for x in rel.parts))
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archived = payload / rel
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archived.parent.mkdir(parents=True, exist_ok=True)
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if archived.exists():
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raise ValueError(f'duplicate destination: {archived}')
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shutil.copy2(path, archived)
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if fingerprint(path) != before or sha(archived) != digest:
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raise RuntimeError(f'file changed during snapshot: {path}')
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archived.chmod(0o444)
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assets.append({'host': 'server_1', 'source': str(archived),
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'kind': kind, 'state': state})
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mapping.append({'source_host': 'server_1', 'source': str(path),
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'snapshot': str(archived), 'sha256': digest,
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'bytes': before[2], 'kind': kind, 'state': state,
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'reason': reason})
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| 143 |
+
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| 144 |
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for sub, kind in [('tools', 'code'), ('tests', 'test')]:
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| 145 |
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for path in files_under(PLAN / sub):
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if path.suffix in {'.py', '.R'}:
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register(path, kind, work_state, 'Frozen implementation snapshot; ' + work_note)
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| 148 |
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register(PLAN / 'archive/test_archive_completed.py', 'test', work_state,
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| 149 |
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'Archive-only snapshot negative controls', relative=Path('tests/test_archive_completed.py'))
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| 150 |
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for path in files_under(PLAN / 'protocol'):
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| 151 |
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register(path, 'config', 'completed', 'Exact-pair selection and fixed evaluation contract')
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| 152 |
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for path in files_under(PLAN / 'backups'):
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| 153 |
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if path.suffix in {'.json', '.py'}:
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register(path, 'code' if path.suffix == '.py' else 'provenance', 'stopped',
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'Preserved earlier adapter/receipt or rejected prelaunch contract; not an active scientific input')
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| 156 |
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for path in sorted((PLAN / 'deconvolution').rglob('INPUTS.json')):
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| 157 |
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register(path, 'provenance', 'completed', 'Prepared exact-support deconvolution inputs; method runs may still be pending')
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| 158 |
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support = path.with_name('SUPPORT.json')
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| 159 |
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if support.is_file():
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register(support, 'metadata', 'completed', 'Deconvolution reference/mixture support')
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| 161 |
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for path in files_under(PLAN / 'data'):
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| 162 |
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if path.suffix == '.npz':
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| 163 |
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if path.name not in {'test_raw.npz', 'test_cal.npz', 'conditions_raw.npz', 'conditions_refcal.npz'}:
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| 164 |
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raise ValueError(f'unexpected condition array: {path}')
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| 165 |
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register(path, 'condition', 'completed', 'Immutable prepared condition; no generated array', copy=False)
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| 166 |
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elif path.suffix == '.npy':
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| 167 |
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if path.name != 'alpha.npy':
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| 168 |
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raise ValueError(f'unexpected fitted data array: {path}')
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| 169 |
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register(path, 'data', 'completed', 'Exact-support or external-reference calibration coefficients', copy=False)
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| 170 |
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elif path.suffix in {'.json', '.txt', '.csv'}:
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| 171 |
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register(path, 'metadata', 'completed', 'Condition construction / sample selection provenance')
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| 172 |
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for path in files_under(PLAN / 'source_data'):
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| 173 |
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completed = complete or path.name.startswith(('ablation_pretrain', 'fig1_'))
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| 174 |
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register(path, 'table' if path.suffix == '.csv' else 'provenance',
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| 175 |
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'completed' if completed else 'intermediate',
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| 176 |
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'Completed native-pseudobulk rescore / corpus data' if completed else PREVIEW_NOTE)
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| 177 |
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composition_receipt = PLAN / 'source_data/ablation_pretrain_composition_receipt.json'
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| 178 |
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if composition_receipt.is_file() and json_load(composition_receipt).get('status') == 'complete':
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| 179 |
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for path in files_under(PLAN / 'work/ablation_composition_v1'):
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| 180 |
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register(path, 'data' if path.suffix in {'.npz', '.h5ad', '.parquet'} else 'provenance',
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| 181 |
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'completed', 'Exact P/C selected cells and frozen CPU annotations for composition')
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| 182 |
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for path in files_under(PLAN / 'reports'):
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| 183 |
+
completed = complete or path.name.startswith(('figure1_', 'ablation_pretrain'))
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| 184 |
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register(path, 'report', 'completed' if completed else 'intermediate',
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| 185 |
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'Completed figure/source provenance' if completed else PREVIEW_NOTE)
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| 186 |
+
for path in files_under(PLAN / 'figures'):
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| 187 |
+
ready = complete or path.name.startswith('fig1_')
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| 188 |
+
diagnostic = 'diagnostic' in path.name
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| 189 |
+
register(path, 'figure', 'completed' if ready and not diagnostic else 'intermediate',
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| 190 |
+
'Complete inference/corpus concept figure' if path.name.startswith('fig1_') else work_note)
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| 191 |
+
for sub, kind in [('deck', 'document'), ('manuscript', 'manuscript')]:
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| 192 |
+
for path in files_under(PLAN / sub):
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| 193 |
+
preview = sub == 'deck' and path.name.startswith('paper_figures_review')
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| 194 |
+
register(path, kind, 'intermediate' if preview else work_state,
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| 195 |
+
PREVIEW_NOTE if preview else work_note)
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| 196 |
+
for path in files_under(PLAN / 'scores_pilot'):
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| 197 |
+
register(path, 'report', 'intermediate', 'Pilot two-arm score only; not full five-arm final evaluation')
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| 198 |
+
# Final strict scores and deconvolution sources are limited to completed
|
| 199 |
+
# per-unit evidence. The large NPZ/readout caches remain original-location data.
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| 200 |
+
if complete:
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| 201 |
+
for sub in ['scores', 'deconvolution']:
|
| 202 |
+
for path in files_under(PLAN / sub):
|
| 203 |
+
if path.suffix in {'.csv', '.tsv', '.json', '.txt', '.R'}:
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| 204 |
+
register(path, 'provenance' if path.suffix == '.json' else 'table',
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| 205 |
+
'completed', 'Completed strict-support source data and inference provenance')
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| 206 |
+
else:
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| 207 |
+
for path in sorted((PLAN / 'protocol/splits').rglob('support.json')):
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| 208 |
+
relative = path.parent.relative_to(PLAN / 'protocol/splits')
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| 209 |
+
receipt = PLAN / 'receipts' / ('-'.join(relative.parts) + '-score.json')
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| 210 |
+
if not receipt.is_file() or json_load(receipt).get('state') != 'completed':
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| 211 |
+
continue
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| 212 |
+
for scored in files_under(PLAN / 'scores' / relative):
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| 213 |
+
if scored.suffix in {'.csv', '.tsv', '.json', '.txt'}:
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| 214 |
+
register(scored, 'provenance' if scored.suffix == '.json' else 'table',
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| 215 |
+
'completed', 'Completed five-arm unit; full campaign still pending')
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| 216 |
+
for path in sorted((PLAN / 'receipts').glob('*.json')):
|
| 217 |
+
receipt = json_load(path)
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| 218 |
+
if receipt.get('state') == 'completed':
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| 219 |
+
rejected = path.name == 'prepare-strict-conditions.json'
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| 220 |
+
register(path, 'provenance', 'stopped' if rejected else 'completed',
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| 221 |
+
'Superseded v1 preparation receipt; not an active input' if rejected else 'Completed operation receipt')
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| 222 |
+
for name in ['PLAN.md', 'PROGRESS.md', 'CAMPAIGN_STATUS.json', 'FINALIZATION_STATUS.json', 'events.jsonl']:
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| 223 |
+
if (PLAN / name).exists():
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| 224 |
+
register(PLAN / name, 'report', 'intermediate', 'Point-in-time task observation, not final completion')
|
| 225 |
+
for path in [MODEL8 / 'plans/paired_finetune_intradataset_20260927/tools/ft_sdd.py',
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| 226 |
+
MODEL8 / 'plans/paired_finetune_intradataset_20260927/scsemi/tools/prepare_draw_inputs.py',
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| 227 |
+
MODEL8 / 'plans/paired_finetune_intradataset_20260927/scsemi/tools/export_npz.py']:
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| 228 |
+
register(path, 'code', 'intermediate', 'Explicit opt-in strict-support adapter; original mode preserved')
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| 229 |
+
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| 230 |
+
# Models are included only behind completed operation receipts, never from
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| 231 |
+
# filename presence or incomplete controller progress alone.
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| 232 |
+
for train_receipt in sorted((PLAN / 'receipts').glob('*-train.json')):
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| 233 |
+
trained = json_load(train_receipt)
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| 234 |
+
if trained.get('state') != 'completed':
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| 235 |
+
continue
|
| 236 |
+
expected = {o['path']: o['sha256'] for o in trained['outputs']}
|
| 237 |
+
checkpoints = [Path(x) for x in expected if Path(x).suffix == '.pt']
|
| 238 |
+
for checkpoint in checkpoints:
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| 239 |
+
if not checkpoint.is_relative_to(PLAN / 'runs'):
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| 240 |
+
raise ValueError('training receipt outside strict campaign')
|
| 241 |
+
for path in files_under(checkpoint.parent):
|
| 242 |
+
if str(path) in expected and stable_hash(path) != expected[str(path)]:
|
| 243 |
+
raise ValueError(f'model receipt mismatch: {path}')
|
| 244 |
+
register(path, 'checkpoint' if path.suffix == '.pt' else 'provenance',
|
| 245 |
+
'completed', 'Completed exact-support LoRA adaptation', copy=path.suffix != '.pt')
|
| 246 |
+
completed_sc = []
|
| 247 |
+
for adoption in sorted((PLAN / 'scsemi').rglob('ADOPTION.json')):
|
| 248 |
+
work = adoption.parent.parent
|
| 249 |
+
relative = work.relative_to(PLAN / 'scsemi')
|
| 250 |
+
exported = PLAN / 'generated' / relative / 'scsemi.log'
|
| 251 |
+
if not exported.is_file() or json_load(exported).get('schema') != 'pbisc.scsemi.adopted-output.v1':
|
| 252 |
+
continue
|
| 253 |
+
proof = json_load(exported)
|
| 254 |
+
if proof.get('adoption_receipt_sha256') != stable_hash(adoption):
|
| 255 |
+
raise ValueError('adopted scSemi output proof changed')
|
| 256 |
+
for path in files_under(work):
|
| 257 |
+
if path.suffix == '.json':
|
| 258 |
+
register(path, 'provenance', 'completed', 'Audited same-budget legacy adoption; no new native strict GPU work claimed')
|
| 259 |
+
for status_path in sorted((PLAN / 'scsemi').rglob('status.json')):
|
| 260 |
+
sc_status = json_load(status_path)
|
| 261 |
+
if not (sc_status.get('pretrain_complete') and sc_status.get('infer_complete')):
|
| 262 |
+
continue
|
| 263 |
+
sc = status_path.parent
|
| 264 |
+
completed_sc.append(sc)
|
| 265 |
+
for path in files_under(sc):
|
| 266 |
+
if path.suffix == '.json':
|
| 267 |
+
register(path, 'provenance', 'completed', 'Completed exact-support scSemi provenance')
|
| 268 |
+
elif path.parent == sc / 'scsemi_project/models' and not path.suffix:
|
| 269 |
+
register(path, 'data', 'completed', 'Baseline scSemi weights; private dataset payload, not PBISC model release', copy=False)
|
| 270 |
+
|
| 271 |
+
locations = []
|
| 272 |
+
for support in sorted((PLAN / 'protocol/splits').rglob('support.json')):
|
| 273 |
+
relative = support.parent.relative_to(PLAN / 'protocol/splits')
|
| 274 |
+
for arm in ['lora', 'pairedcal', 'scsemi']:
|
| 275 |
+
path = PLAN / 'generated' / relative / f'{arm}.npz'
|
| 276 |
+
log = path.with_suffix('.log')
|
| 277 |
+
row = {'host': 'server_1', 'path': str(path),
|
| 278 |
+
'state': operation_state('-'.join(relative.parts) + '-' + arm),
|
| 279 |
+
'cohort': relative.parts[0], 'experiment': f'strict_pairs/{relative}/{arm}',
|
| 280 |
+
'support_manifest': str(support), 'support_sha256': stable_hash(support),
|
| 281 |
+
'note': 'Exact support contract; no completion inferred from presence alone'}
|
| 282 |
+
if path.exists() and log.exists():
|
| 283 |
+
try:
|
| 284 |
+
info = json_load(log)
|
| 285 |
+
except json.JSONDecodeError:
|
| 286 |
+
row.update(state='presence_only', note='Output or log exists but completed generation receipt is unavailable')
|
| 287 |
+
locations.append(row)
|
| 288 |
+
continue
|
| 289 |
+
digest = info.get('output_sha256')
|
| 290 |
+
if not digest:
|
| 291 |
+
raise ValueError(f'completed output log lacks SHA: {log}')
|
| 292 |
+
register(log, 'provenance', 'completed', 'Immutable completed generation receipt')
|
| 293 |
+
receipt_copy = next(x['snapshot'] for x in mapping if x['source'] == str(log))
|
| 294 |
+
row.update(state='completed', receipt=receipt_copy, generation_log=str(log),
|
| 295 |
+
sha256=digest, output_sha256=digest,
|
| 296 |
+
**{k: info[k] for k in ['checkpoint_sha256', 'condition_sha256', 'checkpoint', 'condition_npz', 'bulks', 'cells', 'genes', 'seed', 'steps', 'weights'] if k in info})
|
| 297 |
+
row['note'] = 'Completed generated array retained in place; SHA from immutable generation receipt'
|
| 298 |
+
if path.with_suffix('.validation.json').exists():
|
| 299 |
+
register(path.with_suffix('.validation.json'), 'provenance', 'completed', 'scSemi export validation')
|
| 300 |
+
locations.append(row)
|
| 301 |
+
for cohort in ['immicro', 'ye2026_sepsis', 'imperial_eskd', 'giroux2022', 'ji2025_chili']:
|
| 302 |
+
for arm in ['raw', 'refcal']:
|
| 303 |
+
path = PLAN / 'generated/global' / cohort / f'{arm}.npz'
|
| 304 |
+
log = path.with_suffix('.log')
|
| 305 |
+
row = {'host': 'server_1', 'path': str(path),
|
| 306 |
+
'state': operation_state(f'global-{cohort}-{arm}'),
|
| 307 |
+
'cohort': cohort, 'experiment': f'strict_pairs/global/{arm}'}
|
| 308 |
+
if path.exists() and log.exists():
|
| 309 |
+
try:
|
| 310 |
+
info = json_load(log)
|
| 311 |
+
except json.JSONDecodeError:
|
| 312 |
+
row.update(state='presence_only', note='Output or log exists but completed generation receipt is unavailable')
|
| 313 |
+
locations.append(row)
|
| 314 |
+
continue
|
| 315 |
+
register(log, 'provenance', 'completed', 'Completed zero-target-sc generation receipt')
|
| 316 |
+
receipt_copy = next(x['snapshot'] for x in mapping if x['source'] == str(log))
|
| 317 |
+
row.update(state='completed', receipt=receipt_copy, generation_log=str(log),
|
| 318 |
+
sha256=info['output_sha256'], output_sha256=info['output_sha256'],
|
| 319 |
+
**{k: info[k] for k in ['checkpoint_sha256', 'condition_sha256', 'checkpoint', 'condition_npz', 'bulks', 'cells', 'genes', 'seed', 'steps', 'weights'] if k in info})
|
| 320 |
+
locations.append(row)
|
| 321 |
+
for sc in completed_sc:
|
| 322 |
+
relative = sc.relative_to(PLAN / 'scsemi')
|
| 323 |
+
for path in sorted((sc / 'shards').glob('*.json')):
|
| 324 |
+
info = json_load(path)
|
| 325 |
+
if info.get('complete'):
|
| 326 |
+
locations.append({'host': 'server_1', 'path': info['shard'], 'state': 'completed',
|
| 327 |
+
'receipt': next(x['snapshot'] for x in mapping if x['source'] == str(path)),
|
| 328 |
+
'sha256': info['shard_sha256'], 'cohort': relative.parts[0],
|
| 329 |
+
'experiment': f'strict_pairs/{relative}/scsemi_shard',
|
| 330 |
+
'note': 'Lossless CSR inference shard; generated array location only'})
|
| 331 |
+
|
| 332 |
+
observed_at = dt.datetime.now(dt.timezone.utc).isoformat()
|
| 333 |
+
live = {'observed_at': observed_at,
|
| 334 |
+
'latest_archive': json_load(RELEASE / 'LATEST.json'),
|
| 335 |
+
'server_1': [observation(['systemctl', '--user', 'is-active', 'ml-memory-guard.service']),
|
| 336 |
+
observation(['/home/sj_server_1/.local/libexec/ml-memory-guard', '--check']),
|
| 337 |
+
observation(['nvidia-smi', '--query-compute-apps=pid,process_name,used_memory', '--format=csv,noheader']),
|
| 338 |
+
observation(['systemctl', '--user', 'list-units', '--all', '--no-pager', 'pbisc-strict-*'])],
|
| 339 |
+
'server_2': observation(['ssh', '-o', 'BatchMode=yes', '-o', 'ConnectTimeout=10', 'spark-0110',
|
| 340 |
+
'nvidia-smi --query-compute-apps=pid,process_name,used_memory --format=csv,noheader']),
|
| 341 |
+
'figure6': 'waiting_user_data_no_execution',
|
| 342 |
+
'canonical_manuscript': observation(['git', '-C', str(RELEASE / 'manuscript'), 'rev-parse', 'HEAD']),
|
| 343 |
+
'archive_state': state,
|
| 344 |
+
'preview_warning': work_note}
|
| 345 |
+
live_path = destination / 'LIVE_OBSERVATION.json'
|
| 346 |
+
write_json(live_path, live)
|
| 347 |
+
assets.append({'host': 'server_1', 'source': str(live_path), 'kind': 'report', 'state': 'intermediate'})
|
| 348 |
+
provenance_path = destination / 'SNAPSHOT_MANIFEST.json'
|
| 349 |
+
write_json(provenance_path, {'schema': 'pbisc.strict.archive-snapshot.v1', 'observed_at': observed_at,
|
| 350 |
+
'project_id': 'pbisc-diffusion', 'update_id': identifier,
|
| 351 |
+
'source_files': mapping, 'archive_state': state, 'preview_warning': work_note})
|
| 352 |
+
assets.append({'host': 'server_1', 'source': str(provenance_path), 'kind': 'provenance', 'state': 'completed'})
|
| 353 |
+
request = {'project_id': 'pbisc-diffusion',
|
| 354 |
+
'summary': ('Figure 1--5 strict-pair implementation checkpoint. Exact-support contracts and prepared conditions; '
|
| 355 |
+
'completed Figure 1 and held-out pseudobulk ablation rescoring; completed ImMicro fold0 n5 '
|
| 356 |
+
'LoRA/paired-calibration/scSemi outputs and global raw/external-refcal controls. '
|
| 357 |
+
'Code, review deck, staged Results/manuscript, and legacy rare-state diagnostics are explicitly '
|
| 358 |
+
'INTERMEDIATE PREVIEWS, not final scientific results. The 40-unit campaign and final figure '
|
| 359 |
+
'completion remain pending. Large generated arrays remain in place with recorded hashes/receipts. '
|
| 360 |
+
'Figure 6 is waiting for user data and has no execution. No GitHub push or Overleaf synchronization.'),
|
| 361 |
+
'assets': assets, 'inference_locations': locations}
|
| 362 |
+
if complete:
|
| 363 |
+
request['summary'] = ('Completed Figure 1--5 strict-pair campaign, quantitative source data, donor-dependent '
|
| 364 |
+
'statistics, exact-support deconvolution, rare-state validation, figures, PDF/PPTX, '
|
| 365 |
+
'and staged manuscript. Completion gates passed. Model/input/receipt hashes retained. '
|
| 366 |
+
'Generated arrays remain original-location references. Figure 6 remains reserved '
|
| 367 |
+
'pending user data. No GitHub push or Overleaf synchronization by this archive helper.')
|
| 368 |
+
request_path = destination / 'request.json'
|
| 369 |
+
write_json(request_path, request)
|
| 370 |
+
for path in [live_path, provenance_path, request_path]:
|
| 371 |
+
path.chmod(0o444)
|
| 372 |
+
print(json.dumps({'request': str(request_path), 'assets': len(assets), 'locations': len(locations),
|
| 373 |
+
'payload_bytes': sum(Path(x['source']).stat().st_size for x in assets),
|
| 374 |
+
'completed_locations': sum(x['state'] == 'completed' for x in locations)}))
|
| 375 |
+
return request_path
|
| 376 |
+
|
| 377 |
+
|
| 378 |
+
if __name__ == '__main__':
|
| 379 |
+
parser = argparse.ArgumentParser(description=__doc__)
|
| 380 |
+
parser.add_argument('--id', required=True)
|
| 381 |
+
parser.add_argument('--state', choices=['in-progress', 'complete'], default='in-progress')
|
| 382 |
+
args = parser.parse_args()
|
| 383 |
+
build(args.id, args.state)
|
paper-releases/pbisc-diffusion/updates/20261012T130738Z-strictpairs-implementation/diffusion/dataset/server_1/model8/plans/paper_figures_strictpairs_20261012/archive/20261012T130738Z-strictpairs-implementation/snapshot/tools/assemble_manuscript.py
ADDED
|
@@ -0,0 +1,565 @@
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|
|
| 1 |
+
#!/usr/bin/env python3
|
| 2 |
+
"""Stage the PBISC-Diffusion Figure 1--5 manuscript without changing its Git tree.
|
| 3 |
+
|
| 4 |
+
--preview emits an explicitly incomplete review draft. --require-complete refuses
|
| 5 |
+
until every strict unit and its source binding has been verified, then uses the
|
| 6 |
+
same staged file map. No Git, archive or network write is performed here.
|
| 7 |
+
"""
|
| 8 |
+
from __future__ import annotations
|
| 9 |
+
|
| 10 |
+
import argparse
|
| 11 |
+
import csv
|
| 12 |
+
import hashlib
|
| 13 |
+
import json
|
| 14 |
+
import re
|
| 15 |
+
import shutil
|
| 16 |
+
import subprocess
|
| 17 |
+
from collections import defaultdict
|
| 18 |
+
from pathlib import Path
|
| 19 |
+
|
| 20 |
+
ROOT = Path(__file__).resolve().parents[1]
|
| 21 |
+
CANON = Path('/home/sj_server_1/PBISC/paper-release-20260928/manuscript')
|
| 22 |
+
STAGE = ROOT / 'manuscript'
|
| 23 |
+
EDITS = STAGE / 'edits'
|
| 24 |
+
COHORTS = ('ye2026_sepsis', 'imperial_eskd', 'giroux2022', 'ji2025_chili')
|
| 25 |
+
FIGURES = {
|
| 26 |
+
'fig1_overview.pdf': 'fig1_overview.pdf',
|
| 27 |
+
'fig2_ablation_and_support.pdf': 'fig2_ablation_and_support.pdf',
|
| 28 |
+
'fig4_historical_5fold_separate.pdf': 'fig4_historical_5fold_separate.pdf',
|
| 29 |
+
}
|
| 30 |
+
FINAL_FIGURES = {
|
| 31 |
+
'fig3_healthy_strict_oof.pdf': 'fig3_healthy_strict_oof.pdf',
|
| 32 |
+
'fig3_realism_metrics.pdf': 'fig3_realism_metrics.pdf',
|
| 33 |
+
'fig3_canonical_marker_dotplot.pdf': 'fig3_canonical_marker_dotplot.pdf',
|
| 34 |
+
'fig3_umap_by_celltype.pdf': 'fig3_umap_by_celltype.pdf',
|
| 35 |
+
'fig3_composition_fractions.pdf': 'fig3_composition_fractions.pdf',
|
| 36 |
+
'fig3_runtime_components.pdf': 'fig3_runtime_components.pdf',
|
| 37 |
+
'fig4_disease_strict_draws.pdf': 'fig4_disease_strict_draws.pdf',
|
| 38 |
+
'fig4_disease_signal_strict.pdf': 'fig4_disease_signal_strict.pdf',
|
| 39 |
+
'fig4_disease_signal_scatter.pdf': 'fig4_disease_signal_scatter.pdf',
|
| 40 |
+
'fig4_disease_signal_heatmap.pdf': 'fig4_disease_signal_heatmap.pdf',
|
| 41 |
+
'fig4_disease_signal_cat.pdf': 'fig4_disease_signal_cat.pdf',
|
| 42 |
+
'fig4_deconvolution_strict.pdf': 'fig4_deconvolution_strict.pdf',
|
| 43 |
+
'fig4_deconvolution_expression_strict.pdf': 'fig4_deconvolution_expression_strict.pdf',
|
| 44 |
+
'fig5_rare_states_strict.pdf': 'fig5_rare_states_strict.pdf',
|
| 45 |
+
'fig5_rare_visuals_strict.pdf': 'fig5_rare_visuals_strict.pdf',
|
| 46 |
+
'fig5_all_states_strict.pdf': 'fig5_all_states_strict.pdf',
|
| 47 |
+
'fig5_behcet_rules_strict.pdf': 'fig5_behcet_rules_strict.pdf',
|
| 48 |
+
}
|
| 49 |
+
|
| 50 |
+
|
| 51 |
+
def digest(path: Path) -> str:
|
| 52 |
+
h = hashlib.sha256()
|
| 53 |
+
with path.open('rb') as f:
|
| 54 |
+
for chunk in iter(lambda: f.read(1024 * 1024), b''):
|
| 55 |
+
h.update(chunk)
|
| 56 |
+
return h.hexdigest()
|
| 57 |
+
|
| 58 |
+
|
| 59 |
+
def document(path: Path) -> dict:
|
| 60 |
+
return json.loads(path.read_text())
|
| 61 |
+
|
| 62 |
+
|
| 63 |
+
def rows(path: Path) -> list[dict[str, str]]:
|
| 64 |
+
with path.open(newline='') as f:
|
| 65 |
+
return list(csv.DictReader(f))
|
| 66 |
+
|
| 67 |
+
|
| 68 |
+
def tracked_sources() -> list[Path]:
|
| 69 |
+
raw = subprocess.check_output(['git', '-C', str(CANON), 'ls-files', '-z'])
|
| 70 |
+
paths = [Path(p.decode()) for p in raw.split(b'\0') if p]
|
| 71 |
+
wanted = {'.tex', '.bib', '.cls', '.bst'}
|
| 72 |
+
return [p for p in paths if p.suffix in wanted or
|
| 73 |
+
(p.parts[0] == 'figures' and p.suffix.lower() in {'.pdf', '.png'})]
|
| 74 |
+
|
| 75 |
+
|
| 76 |
+
def checked_provenance(path: Path, label: str) -> dict:
|
| 77 |
+
if not path.is_file():
|
| 78 |
+
raise ValueError(f'{label}: missing {path}')
|
| 79 |
+
item = document(path)
|
| 80 |
+
for entry in item.get('sources', []) + item.get('outputs', []):
|
| 81 |
+
source = Path(entry['path'])
|
| 82 |
+
if not source.is_file() or digest(source) != entry['sha256']:
|
| 83 |
+
raise ValueError(f'{label}: source/output hash mismatch: {source}')
|
| 84 |
+
return item
|
| 85 |
+
|
| 86 |
+
|
| 87 |
+
def strict_gate() -> tuple[list[str], dict]:
|
| 88 |
+
gaps = []
|
| 89 |
+
readiness_path = ROOT / 'reports/figures234_readiness.json'
|
| 90 |
+
readiness = document(readiness_path) if readiness_path.is_file() else {}
|
| 91 |
+
if readiness.get('schema') != 'pbisc.paper.figures234.v1' or readiness.get('status') != 'complete':
|
| 92 |
+
gaps.append('Figures 2--4 readiness is not complete')
|
| 93 |
+
f2, f3, f4 = (readiness.get(k, {}) for k in ('figure2', 'figure3', 'figure4'))
|
| 94 |
+
if f2.get('strict_complete_units') != 20 or f2.get('strict_missing') or not f2.get('pretrain_composition_ready'):
|
| 95 |
+
gaps.append('Figure 2 needs 20/20 strict healthy support units')
|
| 96 |
+
if (f3.get('strict_complete_folds') != 5 or not f3.get('visual_export_ready') or
|
| 97 |
+
not f3.get('extras_complete') or not f3.get('runtime_ready')):
|
| 98 |
+
gaps.append('Figure 3 needs 5/5 folds, visual, extras and time receipts')
|
| 99 |
+
if (set(f4.get('strict_complete_draws', {})) != set(COHORTS) or
|
| 100 |
+
any(f4['strict_complete_draws'].get(c) != 5 for c in COHORTS) or
|
| 101 |
+
any(f4.get(k) for k in ('contrast_missing', 'deconvolution_missing',
|
| 102 |
+
'deconvolution_signal_missing'))):
|
| 103 |
+
gaps.append('Figure 4 needs 5/5 strict draws per cohort and contrast/deconvolution evidence')
|
| 104 |
+
expected_healthy = {(f'fold{fold}', n) for fold in range(5) for n in (5, 10, 20, 40)}
|
| 105 |
+
expected_disease = {(c, f'draw{draw}') for c in COHORTS for draw in range(5)}
|
| 106 |
+
curve = rows(ROOT / 'source_data/fig2_strict_curve.csv')
|
| 107 |
+
if {(r['fold'], int(r['n_pairs'])) for r in curve} != expected_healthy:
|
| 108 |
+
gaps.append('Figure 2 strict CSV has incomplete fold/size units')
|
| 109 |
+
healthy = rows(ROOT / 'source_data/fig3_per_sample.csv')
|
| 110 |
+
if {r['fold'] for r in healthy} != {f'fold{n}' for n in range(5)}:
|
| 111 |
+
gaps.append('Figure 3 strict per-sample CSV has incomplete folds')
|
| 112 |
+
disease = rows(ROOT / 'source_data/fig4_strict_per_sample.csv')
|
| 113 |
+
if {(r['cohort'], r['draw']) for r in disease} != expected_disease or any(
|
| 114 |
+
r.get('design') != 'strict_exact5_donor_draw' for r in disease):
|
| 115 |
+
gaps.append('Figure 4 strict CSV has incomplete or mixed-design draws')
|
| 116 |
+
for filename, table in [('fig2_strict_curve.csv', curve), ('fig3_per_sample.csv', healthy),
|
| 117 |
+
('fig4_strict_per_sample.csv', disease)]:
|
| 118 |
+
if not table or any(not r.get('support_sha256') for r in table):
|
| 119 |
+
gaps.append(f'{filename} lacks source-bound support hashes')
|
| 120 |
+
for record in curve + healthy + disease:
|
| 121 |
+
source = record.get('summary')
|
| 122 |
+
source_hash = record.get('summary_sha256')
|
| 123 |
+
if source and source_hash and (not Path(source).is_file() or digest(Path(source)) != source_hash):
|
| 124 |
+
gaps.append(f'score summary hash mismatch: {source}')
|
| 125 |
+
break
|
| 126 |
+
for table, kind in ((curve, 'healthy'), (healthy, 'healthy'), (disease, 'disease')):
|
| 127 |
+
for record in table:
|
| 128 |
+
cohort = record.get('cohort', 'immicro')
|
| 129 |
+
unit = record.get('fold') if kind == 'healthy' else record.get('draw')
|
| 130 |
+
suffix = f'{unit}/n{record["n_pairs"]}' if table is curve else (
|
| 131 |
+
f'{unit}/n5' if kind == 'healthy' else unit)
|
| 132 |
+
support = ROOT / 'protocol/splits' / cohort / kind / suffix / 'support.json'
|
| 133 |
+
if not support.is_file() or document(support).get('sha256') != record.get('support_sha256'):
|
| 134 |
+
gaps.append(f'{cohort}/{kind}/{suffix}: source support mismatch')
|
| 135 |
+
break
|
| 136 |
+
summary = ROOT / 'scores' / cohort / kind / suffix / 'score/summary.json'
|
| 137 |
+
score_sha = record.get('score_sha256') or record.get('summary_sha256')
|
| 138 |
+
if not summary.is_file() or digest(summary) != score_sha:
|
| 139 |
+
gaps.append(f'{cohort}/{kind}/{suffix}: score summary hash mismatch')
|
| 140 |
+
break
|
| 141 |
+
rare_path = ROOT / 'reports/rare_provenance.json'
|
| 142 |
+
rare = document(rare_path) if rare_path.is_file() else {}
|
| 143 |
+
units = rare.get('units', [])
|
| 144 |
+
if (rare.get('schema') != 'pbisc.figure5.analysis.v1' or len(units) != 20 or
|
| 145 |
+
{(u.get('cohort'), u.get('unit')) for u in units} != expected_disease or
|
| 146 |
+
any(u.get('design') != 'strict5pair' or u.get('evidence_tier') != 'strict'
|
| 147 |
+
or not u.get('support_sha256') for u in units)):
|
| 148 |
+
gaps.append('Figure 5 needs all 20 strict rare-state receipts')
|
| 149 |
+
rare_table = rows(ROOT / 'source_data/rare_summary.csv')
|
| 150 |
+
if (not rare_table or {r.get('evidence_tier') for r in rare_table} != {'strict'} or
|
| 151 |
+
{(r['cohort'], r['unit']) for r in rare_table} != expected_disease):
|
| 152 |
+
gaps.append('Figure 5 rare-state CSV is absent, diagnostic or incomplete')
|
| 153 |
+
for cohort, unit in expected_disease:
|
| 154 |
+
subset = [r for r in rare_table if r.get('cohort') == cohort and r.get('unit') == unit]
|
| 155 |
+
if {r.get('arm') for r in subset} != {'raw', 'refcal', 'pairedcal', 'scsemi', 'lora'}:
|
| 156 |
+
gaps.append(f'Figure 5 strict arms incomplete: {cohort}/{unit}')
|
| 157 |
+
break
|
| 158 |
+
for unit in units:
|
| 159 |
+
support = ROOT / 'protocol/splits' / str(unit.get('cohort')) / 'disease' / str(unit.get('unit')) / 'support.json'
|
| 160 |
+
if not support.is_file() or document(support).get('sha256') != unit.get('support_sha256'):
|
| 161 |
+
gaps.append(f'Figure 5 strict support hash mismatch: {unit.get("cohort")}/{unit.get("unit")}')
|
| 162 |
+
break
|
| 163 |
+
if readiness.get('status') == 'complete':
|
| 164 |
+
runtime = ROOT / 'source_data/fig3_runtime.csv'
|
| 165 |
+
runtime_meta = ROOT / 'source_data/fig3_runtime.json'
|
| 166 |
+
visual = ROOT / 'source_data/fig3_visual_data.npz'
|
| 167 |
+
visual_meta = ROOT / 'source_data/fig3_visual_data.json'
|
| 168 |
+
if (not runtime.is_file() or not runtime_meta.is_file() or
|
| 169 |
+
document(runtime_meta).get('csv_sha256') != digest(runtime)):
|
| 170 |
+
gaps.append('Figure 3 runtime source/receipt hash mismatch')
|
| 171 |
+
if (not visual.is_file() or not visual_meta.is_file() or
|
| 172 |
+
document(visual_meta).get('npz_sha256') != digest(visual)):
|
| 173 |
+
gaps.append('Figure 3 visual source/receipt hash mismatch')
|
| 174 |
+
extras = ROOT / 'source_data/fig3_extras.csv'
|
| 175 |
+
if not extras.is_file() or not rows(extras):
|
| 176 |
+
gaps.append('Figure 3 realism extras CSV is missing')
|
| 177 |
+
for name in ('fig4_strict_contrast.csv', 'fig4_deconvolution.csv',
|
| 178 |
+
'fig4_deconvolution_signal.csv', 'fig4_corrected_statistics.csv',
|
| 179 |
+
'fig4_cross_draw_donor_ci.csv', 'fig4_donor_aware_signal.csv',
|
| 180 |
+
'fig4_donor_aware_summary.csv', 'fig4_donor_aware_genes.csv',
|
| 181 |
+
'fig4_donor_aware_cat.csv'):
|
| 182 |
+
path = ROOT / 'source_data' / name
|
| 183 |
+
if not path.is_file() or not rows(path):
|
| 184 |
+
gaps.append(f'Figure 4 required source table missing: {name}')
|
| 185 |
+
cross = ROOT / 'source_data/fig4_cross_draw_donor_ci.csv'
|
| 186 |
+
cross_receipt = ROOT / 'source_data/fig4_cross_draw_donor_ci.json'
|
| 187 |
+
if (not cross_receipt.is_file() or not cross.is_file() or
|
| 188 |
+
document(cross_receipt).get('csv_sha256') != digest(cross) or
|
| 189 |
+
{r.get('cohort') for r in rows(cross)} != set(COHORTS)):
|
| 190 |
+
gaps.append('Figure 4 five-draw donor-cluster CI source or receipt mismatch')
|
| 191 |
+
corrected = ROOT / 'source_data/fig4_donor_aware_signal.csv'
|
| 192 |
+
corrected_provenance = ROOT / 'source_data/fig4_donor_aware_provenance.json'
|
| 193 |
+
corrected_rows = rows(corrected) if corrected.is_file() else []
|
| 194 |
+
if (not corrected_provenance.is_file() or not corrected_rows or
|
| 195 |
+
{(r.get('cohort'), r.get('draw')) for r in corrected_rows} != expected_disease or
|
| 196 |
+
any(r.get('status') not in ('ok', 'not_estimable') for r in corrected_rows)):
|
| 197 |
+
gaps.append('Figure 4 corrected donor-aware disease signal is absent or incomplete')
|
| 198 |
+
for filename in FINAL_FIGURES:
|
| 199 |
+
if not (ROOT / 'figures' / filename).is_file():
|
| 200 |
+
gaps.append(f'missing strict figure: {filename}')
|
| 201 |
+
return gaps, readiness
|
| 202 |
+
|
| 203 |
+
|
| 204 |
+
def numeric_summary(table: list[dict], keys: tuple[str, ...], metrics: tuple[str, ...]) -> str:
|
| 205 |
+
"""Render observed means only; no unsupported ordering or P value."""
|
| 206 |
+
data: dict[tuple[str, ...], dict[str, list[float]]] = defaultdict(lambda: defaultdict(list))
|
| 207 |
+
for row in table:
|
| 208 |
+
group = tuple(row[k] for k in keys)
|
| 209 |
+
for metric in metrics:
|
| 210 |
+
try:
|
| 211 |
+
value = float(row[metric])
|
| 212 |
+
except (KeyError, ValueError, TypeError):
|
| 213 |
+
continue
|
| 214 |
+
if value == value and value not in (float('inf'), float('-inf')):
|
| 215 |
+
data[group][metric].append(value)
|
| 216 |
+
lines = []
|
| 217 |
+
for group, values in sorted(data.items()):
|
| 218 |
+
parts = [f'{key}={value}' for key, value in zip(keys, group)]
|
| 219 |
+
parts += [f'{metric}={sum(items)/len(items):.3f} (n={len(items)})'
|
| 220 |
+
for metric, items in values.items() if items]
|
| 221 |
+
lines.append('; '.join(parts).replace('_', r'\_') + r'\par')
|
| 222 |
+
return '\n'.join(lines)
|
| 223 |
+
|
| 224 |
+
|
| 225 |
+
def complete_results() -> None:
|
| 226 |
+
"""Fill only numbers present in verified strict CSVs; leave no preview placeholders."""
|
| 227 |
+
additions = {
|
| 228 |
+
2: ('source_data/fig2_strict_curve.csv', ('n_pairs', 'arm'), ('precision', 'coverage')),
|
| 229 |
+
3: ('source_data/fig3_per_sample.csv', ('arm',), ('precision', 'coverage', 'comp_l1')),
|
| 230 |
+
4: ('source_data/fig4_strict_per_sample.csv', ('cohort', 'arm'), ('pb_r', 'comp_l1')),
|
| 231 |
+
5: ('source_data/rare_summary.csv', ('cohort', 'arm'), ('mae_donor_pp', 'generated_zero_donors')),
|
| 232 |
+
}
|
| 233 |
+
openers = {
|
| 234 |
+
2: (r'\subsection*{Pretraining design and strict paired-support curve}' '\n'
|
| 235 |
+
'The held-out native-pseudobulk precision and coverage ablations use the '
|
| 236 |
+
'common 1,006-gene rescore described in Methods. Architecture and gene-panel '
|
| 237 |
+
'families have different training detection floors. The nested ImMicro curve '
|
| 238 |
+
'uses five outer folds and $n=5,10,20,40$ distinct training donors per fold. '
|
| 239 |
+
'Historical rank and full-parameter five-fold results are reported separately.\n'),
|
| 240 |
+
3: (r'\subsection*{Healthy generation with exact five-pair support}' '\n'
|
| 241 |
+
'Each ImMicro outer fold uses one matched sample from each of five training '
|
| 242 |
+
'donors for LoRA, paired calibration and scSemiProfiler. The remaining donors '
|
| 243 |
+
'are evaluated on common observed cells, measured genes and frozen labels. '
|
| 244 |
+
'Figure~\\ref{fig:fig3} displays the strict quality measures and operational '
|
| 245 |
+
'time, which excludes population pretraining.\n'),
|
| 246 |
+
4: (r'\subsection*{Disease comparisons with exact five-pair support}' '\n'
|
| 247 |
+
'Each of four disease cohorts contributes five frozen draws. One earliest '
|
| 248 |
+
'identity-passed matched-stratum visit per selected donor trains all arms; '
|
| 249 |
+
'other visits of that donor are excluded. Donor-aware disease contrasts and '
|
| 250 |
+
'deconvolution are scored on the common held-out support. The old five-fold '
|
| 251 |
+
'analysis remains a separate historical sensitivity analysis.\n'),
|
| 252 |
+
5: (r'\subsection*{Rare states with paired support}' '\n'
|
| 253 |
+
'All four disease cohorts and five draws use the exact same five-pair supports '
|
| 254 |
+
'as Figure~\\ref{fig:fig4}. Zero-generated-state draws remain in every '
|
| 255 |
+
'aggregate, required-marker failures make a state ineligible, and repeated '
|
| 256 |
+
'visits are clustered by donor. The unmatched Beh\\c{c}et analysis is '
|
| 257 |
+
'descriptive and separate.\n'),
|
| 258 |
+
}
|
| 259 |
+
for number, (source, keys, metrics) in additions.items():
|
| 260 |
+
path = STAGE / 'sections' / f'results_fig{number}.tex'
|
| 261 |
+
text = openers[number]
|
| 262 |
+
text += ('\n\\textbf{Measured strict-support summary.} Values below are arithmetic means '
|
| 263 |
+
'of the named source-data rows; $n$ counts rows, not independent donors. '
|
| 264 |
+
'Donor-cluster uncertainty and formal comparisons require the separate '
|
| 265 |
+
'statistics receipts.\\par\n')
|
| 266 |
+
text += numeric_summary(rows(ROOT / source), keys, metrics) + '\n'
|
| 267 |
+
if number == 3:
|
| 268 |
+
extras = []
|
| 269 |
+
for record in rows(ROOT / 'source_data/fig3_extras.csv'):
|
| 270 |
+
if record.get('table') == 'metrics.csv' and record.get('mode') == 'raw':
|
| 271 |
+
extras.append({'arm': record.get('set', ''), **record})
|
| 272 |
+
elif (record.get('table') == 'en.csv' and record.get('cellset') == 'pc'
|
| 273 |
+
and record.get('distance') == 'sq'):
|
| 274 |
+
extras.append({'arm': record.get('set', ''), **record})
|
| 275 |
+
text += ('\n\\textbf{Realism and operational time.} C2ST AUC, MMD$^2$ '
|
| 276 |
+
'and $E_N$ are computed from the strict extras; time is fine-tuning '
|
| 277 |
+
'plus inference seconds, with pretraining excluded.\\par\n')
|
| 278 |
+
text += numeric_summary(extras, ('arm',), ('c2st_rf_auc', 'mmd2_sum', 'en')) + '\n'
|
| 279 |
+
text += numeric_summary(rows(ROOT / 'source_data/fig3_runtime.csv'),
|
| 280 |
+
('arm',), ('operational_seconds',)) + '\n'
|
| 281 |
+
if number == 4:
|
| 282 |
+
donor_aware = [r for r in rows(ROOT / 'source_data/fig4_donor_aware_signal.csv')
|
| 283 |
+
if r.get('status') == 'ok']
|
| 284 |
+
text += ('\n\\textbf{Primary donor-aware disease signal.} Equal-patient '
|
| 285 |
+
'condition contrasts, with repeated visits collapsed by donor and '
|
| 286 |
+
'condition, are reported by cohort, arm, cell type and draw. '
|
| 287 |
+
'A missing population is marked not estimable and contributes no '
|
| 288 |
+
'fabricated zero. The values below summarize estimable rows; '
|
| 289 |
+
'patient-cluster intervals are in the accompanying source tables.\\par\n')
|
| 290 |
+
text += numeric_summary(donor_aware, ('cohort', 'arm'),
|
| 291 |
+
('pearson_r', 'partial_r', 'cat50', 'limma_top50')) + '\n'
|
| 292 |
+
contrast = [r for r in rows(ROOT / 'source_data/fig4_strict_contrast.csv')
|
| 293 |
+
if r.get('table') == 'headline.csv']
|
| 294 |
+
text += ('\n\\textbf{Historical contrast sensitivity.} The legacy per-sample '
|
| 295 |
+
'logFC, CAT and limma headline values below retain their original '
|
| 296 |
+
'independent-sample definition. They are separate from corrected '
|
| 297 |
+
'donor-aware disease signal.\\par\n')
|
| 298 |
+
text += numeric_summary(contrast, ('cohort', 'arm'),
|
| 299 |
+
('partial_r', 'cat50', 'limma_top50')) + '\n'
|
| 300 |
+
text += ('\n\\textbf{Cross-draw uncertainty.} Donor-cluster confidence intervals '
|
| 301 |
+
'over all five verified draws, with repeated visits and draw membership '
|
| 302 |
+
'kept together, are supplied in '
|
| 303 |
+
'\\texttt{fig4\\_cross\\_draw\\_donor\\_ci.csv}.\\par\n')
|
| 304 |
+
text += ('\n\\textbf{Same-support deconvolution.} Deconvolution '
|
| 305 |
+
'provides fractions and supported cell-type expression, not '
|
| 306 |
+
'generated-cell realism scores.\\par\n')
|
| 307 |
+
text += numeric_summary(rows(ROOT / 'source_data/fig4_deconvolution.csv'),
|
| 308 |
+
('cohort', 'arm'), ('composition_l1',)) + '\n'
|
| 309 |
+
path.write_text(text)
|
| 310 |
+
path = STAGE / 'sections/discussion.tex'
|
| 311 |
+
path.write_text('\\section*{Discussion}\n'
|
| 312 |
+
'The strict-support numerical summaries in Figs~2--5 report the completed '
|
| 313 |
+
'five-pair design. They should be interpreted with their donor-cluster '
|
| 314 |
+
'uncertainty and source tables; row counts are not biological replicates. '
|
| 315 |
+
'Historical five-fold and unmatched Beh\\c{c}et analyses remain separate. '
|
| 316 |
+
'Figure~\\ref{fig:fig6} awaits the user-prepared bulk-only reproduction data.\n')
|
| 317 |
+
|
| 318 |
+
|
| 319 |
+
def copy_source_files() -> dict[str, str]:
|
| 320 |
+
before = {}
|
| 321 |
+
for rel in tracked_sources():
|
| 322 |
+
src, dst = CANON / rel, STAGE / rel
|
| 323 |
+
if not src.is_file():
|
| 324 |
+
raise ValueError(f'tracked source missing: {src}')
|
| 325 |
+
before[str(rel)] = digest(src)
|
| 326 |
+
dst.parent.mkdir(parents=True, exist_ok=True)
|
| 327 |
+
shutil.copy2(src, dst)
|
| 328 |
+
return before
|
| 329 |
+
|
| 330 |
+
|
| 331 |
+
def edit_method_model() -> None:
|
| 332 |
+
path = STAGE / 'sections/methods_model.tex'
|
| 333 |
+
body = path.read_text().split('\\subsection*{SLE benchmark and frozen cell-type annotator}')[0]
|
| 334 |
+
body = body.replace('Fig.~\\ref{fig:fig1}b', 'Fig.~\\ref{fig:fig1}')
|
| 335 |
+
body = body.replace('Fig.~\\ref{fig:fig1}a', 'Fig.~\\ref{fig:fig1}')
|
| 336 |
+
body = body.replace('Fig.~\\ref{fig:fig1}c', 'Fig.~\\ref{fig:fig1}')
|
| 337 |
+
body = body.replace('Fig.~\\ref{fig:fig1}d', 'Fig.~\\ref{fig:fig1}')
|
| 338 |
+
body = body.replace('Fig.~\\ref{fig:fig1}f', 'Fig.~\\ref{fig:fig2}')
|
| 339 |
+
body = re.sub(r'It produced every generated cell set in this study except the threshold-read-out sets.*?Unless stated otherwise',
|
| 340 |
+
'The pretraining design rescoring in Fig.~\\\\ref{fig:fig2} uses saved epoch-16 Bernoulli outputs. Unless stated otherwise',
|
| 341 |
+
body, flags=re.S)
|
| 342 |
+
body += '\n\\subsection*{Held-out pretraining design rescore}\n'
|
| 343 |
+
body += ('Saved architecture and gene-panel outputs for the 42 held-out SLE donors were rescored '
|
| 344 |
+
'separately. On the common 1,006-gene axis, each donor contributed 100 real reference cells, '
|
| 345 |
+
'100 disjoint real query cells and 100 generated cells per arm. One fixed Poisson read-out, '
|
| 346 |
+
'a real-reference 50-component PCA and $k=10$ local neighbourhoods defined precision and '
|
| 347 |
+
'coverage. The architecture and panel families had different training detection floors and '
|
| 348 |
+
'are not a factorial comparison. One saved generation seed per arm makes these descriptive scores.\n')
|
| 349 |
+
path.write_text(body)
|
| 350 |
+
|
| 351 |
+
|
| 352 |
+
def overlay(final: bool) -> list[str]:
|
| 353 |
+
changed = []
|
| 354 |
+
for src in sorted((EDITS / 'sections').glob('*.tex')):
|
| 355 |
+
dst = STAGE / 'sections' / src.name
|
| 356 |
+
shutil.copy2(src, dst)
|
| 357 |
+
changed.append(str(dst.relative_to(STAGE)))
|
| 358 |
+
edit_method_model()
|
| 359 |
+
changed.append('sections/methods_model.tex')
|
| 360 |
+
main = STAGE / 'main.tex'
|
| 361 |
+
content = main.read_text()
|
| 362 |
+
content = content.replace('% Overleaf main document.', '% RESTRUCTURING DRAFT: strict Figures 3--5 remain pending.\n% Overleaf main document.', 1)
|
| 363 |
+
content = content.replace('% Figures with their legends, each on its own page(s). Panels are the deck\'s vector graphics, placed as-is;\n% the 180 mm journal layout is still to be drawn.',
|
| 364 |
+
'% Figure 1--5 restructuring draft; strict missing panels are explicitly labelled.')
|
| 365 |
+
if final:
|
| 366 |
+
content = content.replace('% RESTRUCTURING DRAFT: strict Figures 3--5 remain pending.\n', '')
|
| 367 |
+
else:
|
| 368 |
+
content = content.replace('\\maketitle',
|
| 369 |
+
'\\maketitle\n\\noindent\\fcolorbox{red}{white}{\\parbox{0.92\\textwidth}{'
|
| 370 |
+
'\\textbf{RESTRUCTURING DRAFT.} Strict five-pair results for Figs 2--5 '
|
| 371 |
+
'are incomplete. The approved title, abstract and Introduction retain their '
|
| 372 |
+
'original wording and must be rereviewed against final strict results.}}\\par\\medskip', 1)
|
| 373 |
+
main.write_text(content)
|
| 374 |
+
changed.append('main.tex')
|
| 375 |
+
supp = STAGE / 'supplementary.tex'
|
| 376 |
+
supp_text = supp.read_text()
|
| 377 |
+
supp_text = supp_text.replace('\\begin{document}',
|
| 378 |
+
'\\begin{document}\n\\noindent\\textcolor{red}{[HISTORICAL SUPPLEMENTARY DRAFT: '
|
| 379 |
+
'legacy analyses have not been reconciled with exact-five-pair support.]}\\par\\medskip', 1)
|
| 380 |
+
supp.write_text(supp_text)
|
| 381 |
+
changed.append('supplementary.tex')
|
| 382 |
+
figures = dict(FIGURES)
|
| 383 |
+
if final:
|
| 384 |
+
complete_results()
|
| 385 |
+
figures.update(FINAL_FIGURES)
|
| 386 |
+
strict_figures = {
|
| 387 |
+
'fig3': ('Healthy exact five-pair OOF', 'fig3_healthy_strict_oof.pdf'),
|
| 388 |
+
'fig4': ('Disease exact five-pair draws', 'fig4_disease_strict_draws.pdf'),
|
| 389 |
+
'fig5': ('Paired rare states under exact five-pair support', 'fig5_rare_states_strict.pdf'),
|
| 390 |
+
}
|
| 391 |
+
for name, (title, filename) in strict_figures.items():
|
| 392 |
+
p = STAGE / 'sections' / f'{name}.tex'
|
| 393 |
+
panels = f'\\figpanelh{{}}{{figures/strict_20261012/{filename}}}{{0.77}}\n'
|
| 394 |
+
if name == 'fig3':
|
| 395 |
+
panels += ('\\figpanelh{}{figures/strict_20261012/fig3_realism_metrics.pdf}{0.38}\n')
|
| 396 |
+
panels += ('\\figpanelh{}{figures/strict_20261012/fig3_canonical_marker_dotplot.pdf}{0.42}\n')
|
| 397 |
+
for extra in ('umap_by_celltype','composition_fractions','runtime_components'):
|
| 398 |
+
panels += f'\\figpanelh{{}}{{figures/strict_20261012/fig3_{extra}.pdf}}{{0.62}}\n'
|
| 399 |
+
if name == 'fig4':
|
| 400 |
+
panels += ('\\figpanelh{}{figures/strict_20261012/fig4_disease_signal_strict.pdf}{0.48}\n'
|
| 401 |
+
'\\figpanelh{}{figures/strict_20261012/fig4_deconvolution_strict.pdf}{0.42}\n'
|
| 402 |
+
'\\figpanelh{}{figures/strict_20261012/fig4_deconvolution_expression_strict.pdf}{0.48}\n')
|
| 403 |
+
panels += ('\\figpanelh{}{figures/strict_20261012/fig4_historical_5fold_separate.pdf}{0.38}\n')
|
| 404 |
+
for extra in ('scatter','heatmap','cat'):
|
| 405 |
+
panels += f'\\figpanelh{{}}{{figures/strict_20261012/fig4_disease_signal_{extra}.pdf}}{{0.60}}\n'
|
| 406 |
+
if name == 'fig5':
|
| 407 |
+
for extra in ('rare_visuals','all_states','behcet_rules'):
|
| 408 |
+
panels += f'\\figpanelh{{}}{{figures/strict_20261012/fig5_{extra}_strict.pdf}}{{0.72}}\n'
|
| 409 |
+
p.write_text(f'\\mainfigure{{fig:{name}}}{{{title}}}\n' + panels +
|
| 410 |
+
'\\figlegend{Strict-support results and source-data tables are '
|
| 411 |
+
'reported in the corresponding Results section. Figure 4 historical '
|
| 412 |
+
'five-fold values appear in a separate labelled panel.}\n')
|
| 413 |
+
for source, target in figures.items():
|
| 414 |
+
src = ROOT / 'figures' / source
|
| 415 |
+
if not src.is_file():
|
| 416 |
+
raise ValueError(f'missing figure: {src}')
|
| 417 |
+
dst = STAGE / 'figures/strict_20261012' / target
|
| 418 |
+
dst.parent.mkdir(parents=True, exist_ok=True)
|
| 419 |
+
shutil.copy2(src, dst)
|
| 420 |
+
changed.append(str(dst.relative_to(STAGE)))
|
| 421 |
+
evidence = ('source_data/fig1_corpus_aggregates.json',
|
| 422 |
+
'source_data/ablation_pretrain_pc.csv',
|
| 423 |
+
'source_data/ablation_pretrain_pc_receipt.json',
|
| 424 |
+
'source_data/fig2_historical_rank_full.csv',
|
| 425 |
+
'source_data/fig4_historical_5fold.csv',
|
| 426 |
+
'reports/figure1_provenance.json',
|
| 427 |
+
'reports/figures234_readiness.json',
|
| 428 |
+
'reports/rare_provenance.json')
|
| 429 |
+
if final:
|
| 430 |
+
evidence += ('source_data/fig2_strict_curve.csv',
|
| 431 |
+
'source_data/fig3_per_sample.csv',
|
| 432 |
+
'source_data/fig3_extras.csv',
|
| 433 |
+
'source_data/fig3_runtime.csv',
|
| 434 |
+
'source_data/fig3_runtime.json',
|
| 435 |
+
'source_data/fig3_visual_data.json',
|
| 436 |
+
'source_data/fig4_strict_per_sample.csv',
|
| 437 |
+
'source_data/fig4_corrected_statistics.csv',
|
| 438 |
+
'source_data/fig4_cross_draw_donor_ci.csv',
|
| 439 |
+
'source_data/fig4_cross_draw_donor_ci.json',
|
| 440 |
+
'source_data/fig4_donor_aware_signal.csv',
|
| 441 |
+
'source_data/fig4_donor_aware_summary.csv',
|
| 442 |
+
'source_data/fig4_donor_aware_genes.csv',
|
| 443 |
+
'source_data/fig4_donor_aware_cat.csv',
|
| 444 |
+
'source_data/fig4_donor_aware_provenance.json',
|
| 445 |
+
'source_data/fig4_strict_contrast.csv',
|
| 446 |
+
'source_data/fig4_deconvolution.csv',
|
| 447 |
+
'source_data/fig4_deconvolution_signal.csv',
|
| 448 |
+
'source_data/rare_summary.csv',
|
| 449 |
+
'source_data/rare_ineligible_states.csv',
|
| 450 |
+
'source_data/rare_behcet_descriptive.csv')
|
| 451 |
+
for rel in evidence:
|
| 452 |
+
src = ROOT / rel
|
| 453 |
+
if not src.is_file():
|
| 454 |
+
raise ValueError(f'missing source data: {src}')
|
| 455 |
+
dst = STAGE / 'strict_20261012' / rel
|
| 456 |
+
dst.parent.mkdir(parents=True, exist_ok=True)
|
| 457 |
+
shutil.copy2(src, dst)
|
| 458 |
+
changed.append(str(dst.relative_to(STAGE)))
|
| 459 |
+
changed.extend(['sections/fig1.tex', 'sections/fig2.tex', 'sections/fig3.tex',
|
| 460 |
+
'sections/fig4.tex', 'sections/fig5.tex'])
|
| 461 |
+
return sorted(set(changed))
|
| 462 |
+
|
| 463 |
+
|
| 464 |
+
def verify_unchanged_frontmatter(original: dict[str, str]) -> None:
|
| 465 |
+
for name in ('sections/abstract.tex', 'sections/introduction.tex', 'authors.tex'):
|
| 466 |
+
if digest(STAGE / name) != original[name]:
|
| 467 |
+
raise ValueError(f'user-approved frontmatter changed: {name}')
|
| 468 |
+
canonical_main = (CANON / 'main.tex').read_text()
|
| 469 |
+
staged_main = (STAGE / 'main.tex').read_text()
|
| 470 |
+
for pattern in (r'\\title\{[^\n]+', r'\\abstract\{[^\n]+'):
|
| 471 |
+
if re.search(pattern, canonical_main).group() != re.search(pattern, staged_main).group():
|
| 472 |
+
raise ValueError(f'user-approved title or abstract command changed: {pattern}')
|
| 473 |
+
|
| 474 |
+
|
| 475 |
+
def allowed_frontmatter_refresh(previous: dict[str, str], current: dict[str, str],
|
| 476 |
+
*, old_main: str | None = None, new_main: str | None = None) -> dict:
|
| 477 |
+
"""Permit only new approved Title, Abstract and Introduction source text."""
|
| 478 |
+
changed = {name: {'previous_sha256': old, 'current_sha256': current.get(name)}
|
| 479 |
+
for name, old in previous.items() if current.get(name) != old}
|
| 480 |
+
allowed = {'main.tex', 'sections/abstract.tex', 'sections/introduction.tex'}
|
| 481 |
+
extra = set(changed) - allowed
|
| 482 |
+
if extra:
|
| 483 |
+
raise ValueError(f'canonical source changed outside approved frontmatter: {sorted(extra)}')
|
| 484 |
+
if 'main.tex' in changed:
|
| 485 |
+
if old_main is None or new_main is None:
|
| 486 |
+
raise ValueError('main.tex changed beyond approved title/abstract commands')
|
| 487 |
+
pattern = r'\\(?:title|abstract)\{[^\n]*\}'
|
| 488 |
+
if re.sub(pattern, r'\\frontmatter{APPROVED}', old_main) != re.sub(
|
| 489 |
+
pattern, r'\\frontmatter{APPROVED}', new_main):
|
| 490 |
+
raise ValueError('main.tex changed beyond approved title/abstract commands')
|
| 491 |
+
return changed
|
| 492 |
+
|
| 493 |
+
|
| 494 |
+
def main() -> None:
|
| 495 |
+
p = argparse.ArgumentParser(description=__doc__)
|
| 496 |
+
mode = p.add_mutually_exclusive_group(required=True)
|
| 497 |
+
mode.add_argument('--preview', action='store_true')
|
| 498 |
+
mode.add_argument('--require-complete', action='store_true')
|
| 499 |
+
args = p.parse_args()
|
| 500 |
+
if subprocess.check_output(['git', '-C', str(CANON), 'status', '--porcelain']).strip():
|
| 501 |
+
raise SystemExit('canonical manuscript is not clean; refusing to assemble')
|
| 502 |
+
checked_provenance(ROOT / 'reports/figure1_provenance.json', 'Figure 1')
|
| 503 |
+
pretrain = checked_provenance(ROOT / 'source_data/ablation_pretrain_pc_receipt.json', 'Figure 2 P/C')
|
| 504 |
+
recipe = pretrain.get('recipe', {})
|
| 505 |
+
if (pretrain.get('schema') != 'pbisc.fig2.pretrain_pc.v1' or
|
| 506 |
+
recipe.get('n_pcs') != 50 or recipe.get('local_k') != 10 or
|
| 507 |
+
pretrain.get('gene_axis', {}).get('n') != 1006 or
|
| 508 |
+
{r['family'] for r in rows(ROOT / 'source_data/ablation_pretrain_pc.csv')} !=
|
| 509 |
+
{'architecture_floor1pct', 'panel_floor0.1pct'}):
|
| 510 |
+
raise SystemExit('Figure 2 measured P/C receipt or source table differs from the frozen rescore')
|
| 511 |
+
gaps, readiness = strict_gate()
|
| 512 |
+
if args.require_complete and gaps:
|
| 513 |
+
raise SystemExit('final assembly refused:\n- ' + '\n- '.join(sorted(set(gaps))))
|
| 514 |
+
previous = STAGE / 'integration_manifest.json'
|
| 515 |
+
refreshed = {}
|
| 516 |
+
if previous.is_file() and args.require_complete:
|
| 517 |
+
prior = document(previous)
|
| 518 |
+
old = prior.get('canonical_source_sha256', {})
|
| 519 |
+
current = {rel: digest(CANON / rel) if (CANON / rel).is_file() else None for rel in old}
|
| 520 |
+
old_main = None
|
| 521 |
+
if current.get('main.tex') != old.get('main.tex'):
|
| 522 |
+
old_head = prior.get('canonical_head')
|
| 523 |
+
if not old_head:
|
| 524 |
+
raise SystemExit('review preview has no canonical head for frontmatter comparison')
|
| 525 |
+
old_main = subprocess.check_output(['git', '-C', str(CANON), 'show',
|
| 526 |
+
f'{old_head}:main.tex'], text=True)
|
| 527 |
+
try:
|
| 528 |
+
refreshed = allowed_frontmatter_refresh(old, current, old_main=old_main,
|
| 529 |
+
new_main=(CANON / 'main.tex').read_text())
|
| 530 |
+
except ValueError as exc:
|
| 531 |
+
raise SystemExit(str(exc)) from exc
|
| 532 |
+
originals = copy_source_files()
|
| 533 |
+
changed = overlay(args.require_complete)
|
| 534 |
+
verify_unchanged_frontmatter(originals)
|
| 535 |
+
# Keep the original claims available for review without placing them in Results.
|
| 536 |
+
legacy = STAGE / 'editorial/legacy_results'
|
| 537 |
+
legacy.mkdir(parents=True, exist_ok=True)
|
| 538 |
+
for name in ('results_fig1', 'results_fig2', 'results_fig3', 'results_fig4',
|
| 539 |
+
'results_fig5', 'results_fig6', 'methods_paired', 'methods_eval', 'discussion'):
|
| 540 |
+
src = CANON / 'sections' / f'{name}.tex'
|
| 541 |
+
shutil.copy2(src, legacy / src.name)
|
| 542 |
+
changed.append(str((legacy / src.name).relative_to(STAGE)))
|
| 543 |
+
manifest = {
|
| 544 |
+
'schema': 'pbisc.paper.manuscript-integration.v1',
|
| 545 |
+
'mode': 'complete' if args.require_complete else 'restructuring_preview',
|
| 546 |
+
'canonical_root': str(CANON), 'stage_root': str(STAGE),
|
| 547 |
+
'canonical_head': subprocess.check_output(['git', '-C', str(CANON), 'rev-parse', 'HEAD'], text=True).strip(),
|
| 548 |
+
'canonical_source_sha256': originals,
|
| 549 |
+
'approved_frontmatter_refresh': refreshed,
|
| 550 |
+
'staged_changes': {rel: {'sha256': digest(STAGE / rel),
|
| 551 |
+
'canonical_sha256': originals.get(rel)} for rel in changed},
|
| 552 |
+
'figure_source_sha256': {name: digest(ROOT / 'figures' / name) for name in
|
| 553 |
+
(FIGURES | (FINAL_FIGURES if args.require_complete else {}))},
|
| 554 |
+
'readiness': readiness,
|
| 555 |
+
'gaps': gaps,
|
| 556 |
+
'figure6': 'waiting_user_prepared_data; unchanged placeholder',
|
| 557 |
+
'git_push': False, 'overleaf_sync': False,
|
| 558 |
+
}
|
| 559 |
+
previous.write_text(json.dumps(manifest, indent=2) + '\n')
|
| 560 |
+
print(json.dumps({'mode': manifest['mode'], 'staged_changed_files': len(changed),
|
| 561 |
+
'gaps': gaps, 'manifest': str(previous)}, indent=2))
|
| 562 |
+
|
| 563 |
+
|
| 564 |
+
if __name__ == '__main__':
|
| 565 |
+
main()
|
paper-releases/pbisc-diffusion/updates/20261012T130738Z-strictpairs-implementation/diffusion/dataset/server_1/model8/plans/paper_figures_strictpairs_20261012/archive/20261012T130738Z-strictpairs-implementation/snapshot/tools/build_figure1.py
ADDED
|
@@ -0,0 +1,273 @@
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|
| 1 |
+
#!/usr/bin/env python3
|
| 2 |
+
"""Deterministically draw the 180 mm PBISC-Diffusion overview from frozen tables."""
|
| 3 |
+
from __future__ import annotations
|
| 4 |
+
|
| 5 |
+
import csv
|
| 6 |
+
import hashlib
|
| 7 |
+
import json
|
| 8 |
+
from pathlib import Path
|
| 9 |
+
|
| 10 |
+
import matplotlib
|
| 11 |
+
|
| 12 |
+
matplotlib.use("Agg")
|
| 13 |
+
import matplotlib.pyplot as plt
|
| 14 |
+
from matplotlib.patches import FancyArrowPatch, FancyBboxPatch, Rectangle
|
| 15 |
+
|
| 16 |
+
|
| 17 |
+
ROOT = Path(__file__).resolve().parents[1]
|
| 18 |
+
MANUSCRIPT = Path("/home/sj_server_1/PBISC/paper-release-20260928/manuscript")
|
| 19 |
+
CORPUS = MANUSCRIPT / "source_data/corpus"
|
| 20 |
+
SOURCES = [
|
| 21 |
+
CORPUS / "corpus_summary.json",
|
| 22 |
+
CORPUS / "corpus_assay_condition.csv",
|
| 23 |
+
CORPUS / "corpus_celltypes.csv",
|
| 24 |
+
CORPUS / "corpus_datasets.csv",
|
| 25 |
+
CORPUS / "README.md",
|
| 26 |
+
MANUSCRIPT / "sections/methods_model.tex",
|
| 27 |
+
MANUSCRIPT / "sections/methods_paired.tex",
|
| 28 |
+
ROOT / "protocol/PROTOCOL.json",
|
| 29 |
+
]
|
| 30 |
+
INK = "#26384a"
|
| 31 |
+
MUTED = "#526478"
|
| 32 |
+
FAINT = "#d9e1e8"
|
| 33 |
+
BG = "#ffffff"
|
| 34 |
+
BLUE = "#0072B2"
|
| 35 |
+
TEAL = "#009E73"
|
| 36 |
+
ORANGE = "#E69F00"
|
| 37 |
+
VERMILION = "#D55E00"
|
| 38 |
+
PURPLE = "#765A9A"
|
| 39 |
+
GREY = "#8995a3"
|
| 40 |
+
LIGHT_BLUE = "#eaf4fa"
|
| 41 |
+
LIGHT_TEAL = "#eaf6f2"
|
| 42 |
+
LIGHT_ORANGE = "#fbf3e0"
|
| 43 |
+
LIGHT_PURPLE = "#f2eef8"
|
| 44 |
+
|
| 45 |
+
|
| 46 |
+
def sha(path: Path) -> str:
|
| 47 |
+
h = hashlib.sha256()
|
| 48 |
+
with path.open("rb") as f:
|
| 49 |
+
for block in iter(lambda: f.read(1024 * 1024), b""):
|
| 50 |
+
h.update(block)
|
| 51 |
+
return h.hexdigest()
|
| 52 |
+
|
| 53 |
+
|
| 54 |
+
def read_data() -> dict:
|
| 55 |
+
s = json.loads((CORPUS / "corpus_summary.json").read_text())
|
| 56 |
+
datasets = list(csv.DictReader((CORPUS / "corpus_datasets.csv").open()))
|
| 57 |
+
assay_condition = list(csv.DictReader((CORPUS / "corpus_assay_condition.csv").open()))
|
| 58 |
+
celltypes = list(csv.DictReader((CORPUS / "corpus_celltypes.csv").open()))
|
| 59 |
+
assert len(datasets) == s["datasets"] == 22
|
| 60 |
+
assert sum(int(r["n_cells"]) for r in datasets) == s["cells"] == 41_395_184
|
| 61 |
+
assert sum(int(r["n_cells"]) for r in assay_condition) == s["cells"]
|
| 62 |
+
assert sum(int(r["n_cells"]) for r in celltypes) == s["cells"]
|
| 63 |
+
assert sum(s["split_cells"].values()) == s["cells"]
|
| 64 |
+
assert s["split_cells"]["train"] == 33_141_380
|
| 65 |
+
assert s["donors"] == 3199 and s["samples"] == 6507
|
| 66 |
+
assert abs(s["family_cells"]["Healthy"] / s["cells"] - 0.8851) < .001
|
| 67 |
+
assert abs(s["handling_cells"]["in vitro"] / s["cells"] - 0.2361) < .001
|
| 68 |
+
# Healthy and in-vitro are overlapping attributes; preserve their separate denominators.
|
| 69 |
+
by_assay = {
|
| 70 |
+
"10x": s["platform_cells"]["10x"],
|
| 71 |
+
"Parse": s["platform_cells"]["Parse"],
|
| 72 |
+
"ScaleBio + Seq-Well": s["platform_cells"]["ScaleBio"] + s["platform_cells"]["Seq-Well"],
|
| 73 |
+
}
|
| 74 |
+
by_condition = {
|
| 75 |
+
"Healthy": s["family_cells"]["Healthy"],
|
| 76 |
+
"Autoimmune": s["family_cells"]["Autoimmune"],
|
| 77 |
+
"Infection": s["family_cells"]["Infection"],
|
| 78 |
+
"Other": s["family_cells"]["Hematologic"] + s["family_cells"]["Drug reaction"],
|
| 79 |
+
}
|
| 80 |
+
by_celltype = {
|
| 81 |
+
"T cell": s["celltype_l1_cells"]["T cell"],
|
| 82 |
+
"Monocyte": s["celltype_l1_cells"]["Monocyte"],
|
| 83 |
+
"B cell": s["celltype_l1_cells"]["B cell"],
|
| 84 |
+
"NK cell": s["celltype_l1_cells"]["NK cell"],
|
| 85 |
+
"Other / unlabeled": s["cells"] - sum(s["celltype_l1_cells"][x] for x in ("T cell", "Monocyte", "B cell", "NK cell")),
|
| 86 |
+
}
|
| 87 |
+
for group in (by_assay, by_condition, by_celltype):
|
| 88 |
+
assert sum(group.values()) == s["cells"]
|
| 89 |
+
return {"summary": s, "assay": by_assay, "condition": by_condition, "cell_type": by_celltype}
|
| 90 |
+
|
| 91 |
+
|
| 92 |
+
def box(ax, x, y, w, h, face, edge=FAINT, radius=.011, lw=.7):
|
| 93 |
+
p = FancyBboxPatch((x, y), w, h, boxstyle=f"round,pad=0,rounding_size={radius}",
|
| 94 |
+
facecolor=face, edgecolor=edge, linewidth=lw)
|
| 95 |
+
ax.add_patch(p)
|
| 96 |
+
return p
|
| 97 |
+
|
| 98 |
+
|
| 99 |
+
def tx(ax, x, y, value, size=7.4, color=INK, weight="normal", ha="left", va="center", **kw):
|
| 100 |
+
return ax.text(x, y, value, fontsize=size, color=color, weight=weight,
|
| 101 |
+
ha=ha, va=va, family="DejaVu Sans", **kw)
|
| 102 |
+
|
| 103 |
+
|
| 104 |
+
def arrow(ax, x0, y0, x1, y1, color=MUTED, lw=1.25, ls="solid", scale=9):
|
| 105 |
+
ax.add_patch(FancyArrowPatch((x0, y0), (x1, y1), arrowstyle="-|>",
|
| 106 |
+
mutation_scale=scale, linewidth=lw, linestyle=ls, color=color))
|
| 107 |
+
|
| 108 |
+
|
| 109 |
+
def panel(ax, letter, title, y):
|
| 110 |
+
tx(ax, .025, y, letter, 12.2, INK, "bold", va="top")
|
| 111 |
+
tx(ax, .073, y-.002, title, 9.6, INK, "bold", va="top")
|
| 112 |
+
|
| 113 |
+
|
| 114 |
+
def stacked(ax, y, label, items, colors, total):
|
| 115 |
+
x0, w = .205, .739
|
| 116 |
+
tx(ax, .077, y+.012, label, 7.6, INK, "bold")
|
| 117 |
+
x = x0
|
| 118 |
+
for (name, value), color in zip(items.items(), colors):
|
| 119 |
+
dx = w * value / total
|
| 120 |
+
ax.add_patch(Rectangle((x, y), dx, .022, facecolor=color, edgecolor="white", linewidth=.6))
|
| 121 |
+
if dx >= .057:
|
| 122 |
+
tx(ax, x + dx/2, y+.011, f"{100*value/total:.1f}%", 6.6,
|
| 123 |
+
"white" if color not in (ORANGE, GREY) else INK, "bold", ha="center")
|
| 124 |
+
x += dx
|
| 125 |
+
# Every category is in an editable legend below each bar.
|
| 126 |
+
legend = " · ".join(f"{k} {100*v/total:.1f}%" for k,v in items.items())
|
| 127 |
+
tx(ax, x0, y-.012, legend, 6.55, MUTED, va="top")
|
| 128 |
+
|
| 129 |
+
|
| 130 |
+
def draw(data):
|
| 131 |
+
plt.rcParams.update({"svg.fonttype": "none", "pdf.fonttype": 42,
|
| 132 |
+
"font.family": "DejaVu Sans", "savefig.facecolor": "white"})
|
| 133 |
+
fig = plt.figure(figsize=(7.087, 8.55), facecolor=BG)
|
| 134 |
+
ax = fig.add_axes([0,0,1,1]); ax.set_xlim(0,1); ax.set_ylim(0,1); ax.axis("off")
|
| 135 |
+
ax.add_patch(Rectangle((0,0),1,1,facecolor=BG,edgecolor="none"))
|
| 136 |
+
tx(ax, .025, .988, "PBISC-Diffusion", 14, INK, "bold", va="top")
|
| 137 |
+
tx(ax, .975, .987, "from population pretraining to one measured bulk", 8.2, MUTED, ha="right", va="top")
|
| 138 |
+
ax.plot([.025,.975],[.962,.962],color=FAINT,lw=.9)
|
| 139 |
+
|
| 140 |
+
# a. One main adaptation path; the external-reference route is explicitly separate.
|
| 141 |
+
panel(ax, "a", "Pretrain once → adapt on five independent donors → infer a new sample", .946)
|
| 142 |
+
y,h=.852,.063
|
| 143 |
+
box(ax,.075,y,.249,h,LIGHT_BLUE,BLUE)
|
| 144 |
+
tx(ax,.092,y+.041,"PBMC pseudobulk pretraining",8.1,BLUE,"bold")
|
| 145 |
+
tx(ax,.092,y+.018,"33.1 M train cells · 6,000 genes",7.15,INK)
|
| 146 |
+
arrow(ax,.328,y+.031,.380,y+.031,BLUE)
|
| 147 |
+
box(ax,.383,y,.251,h,LIGHT_ORANGE,ORANGE)
|
| 148 |
+
tx(ax,.400,y+.041,"LoRA r = 16 · 3,000 steps",8.1,VERMILION,"bold")
|
| 149 |
+
tx(ax,.400,y+.018,"exactly 5 donors × 1 pair each",7.15,INK)
|
| 150 |
+
arrow(ax,.638,y+.031,.691,y+.031,VERMILION)
|
| 151 |
+
box(ax,.695,y,.258,h,LIGHT_TEAL,TEAL)
|
| 152 |
+
tx(ax,.712,y+.041,"New measured real bulk",8.1,TEAL,"bold")
|
| 153 |
+
tx(ax,.712,y+.018,"one condition → synthetic cells",7.15,INK)
|
| 154 |
+
ax.plot([.160,.160,.280],[.846,.826,.826],color=GREY,lw=1,ls=(0,(2.2,2.2)))
|
| 155 |
+
ax.plot([.665,.744],[.826,.826],color=GREY,lw=1,ls=(0,(2.2,2.2)))
|
| 156 |
+
arrow(ax,.744,.826,.744,.850,GREY,.95,"dotted",7)
|
| 157 |
+
tx(ax,.455,.825,"Alternative: external AIFI reference calibration",7.0,MUTED,ha="center")
|
| 158 |
+
tx(ax,.086,.805,"Reference branch uses external cells; no calibration is part of the main LoRA path.",7.0,MUTED)
|
| 159 |
+
ax.plot([.025,.975],[.787,.787],color=FAINT,lw=.7)
|
| 160 |
+
|
| 161 |
+
# b. State and conditioner, with measurable/unmeasured semantics.
|
| 162 |
+
panel(ax,"b","Gene-space joint diffusion with a measured-gene mask",.775)
|
| 163 |
+
box(ax,.075,.686,.238,.060,LIGHT_BLUE,BLUE)
|
| 164 |
+
tx(ax,.092,.726,"Noisy cell state [2 × 6,000]",7.7,BLUE,"bold")
|
| 165 |
+
tx(ax,.092,.704,"value + detection support",7.3,INK)
|
| 166 |
+
arrow(ax,.316,.716,.371,.716,BLUE)
|
| 167 |
+
box(ax,.374,.680,.251,.073,"#f2f5f8",MUTED)
|
| 168 |
+
tx(ax,.499,.729,"7-block denoiser",8.15,INK,"bold",ha="center")
|
| 169 |
+
tx(ax,.499,.707,"time + self-conditioning",7.2,MUTED,ha="center")
|
| 170 |
+
tx(ax,.499,.691,"measured genes enter loss",6.9,MUTED,ha="center")
|
| 171 |
+
arrow(ax,.629,.716,.687,.716,TEAL)
|
| 172 |
+
box(ax,.690,.686,.265,.060,LIGHT_TEAL,TEAL)
|
| 173 |
+
tx(ax,.707,.726,"Predicted clean cell",7.8,TEAL,"bold")
|
| 174 |
+
tx(ax,.707,.704,"value + support logits",7.3,INK)
|
| 175 |
+
box(ax,.077,.624,.876,.052,LIGHT_PURPLE,PURPLE)
|
| 176 |
+
tx(ax,.092,.651,"Bulk condition",7.6,PURPLE,"bold")
|
| 177 |
+
tx(ax,.226,.651,"6,000 expression + 6 scalars + 6,000 input measurement + 6,000 output availability",6.95,INK)
|
| 178 |
+
tx(ax,.226,.638,"18,006 inputs → 512-dimensional context; assay-missing genes are excluded, not treated as zeros",6.9,MUTED)
|
| 179 |
+
arrow(ax,.498,.676,.498,.679,PURPLE,1.0,scale=7)
|
| 180 |
+
ax.plot([.025,.975],[.610,.610],color=FAINT,lw=.7)
|
| 181 |
+
|
| 182 |
+
# c. Parameter meanings have two distinct routes.
|
| 183 |
+
panel(ax,"c","Constructing the condition: pseudobulk and real bulk",.598)
|
| 184 |
+
box(ax,.075,.524,.425,.049,LIGHT_BLUE,BLUE)
|
| 185 |
+
tx(ax,.090,.552,"Pretraining pseudobulk",7.8,BLUE,"bold")
|
| 186 |
+
tx(ax,.090,.535,"K_cond = member cells · L = Σ raw UMIs · ρ = L/K_cond",6.95,INK)
|
| 187 |
+
box(ax,.515,.524,.440,.049,LIGHT_ORANGE,ORANGE)
|
| 188 |
+
tx(ax,.530,.552,"Real-bulk adaptation and inference",7.8,VERMILION,"bold")
|
| 189 |
+
tx(ax,.530,.535,"K_cond = 1,000 supplied · ρ = 3,869.603 train anchor",6.95,INK)
|
| 190 |
+
tx(ax,.085,.504,"ρ is the per-cell depth used to scale the bulk; it is derived in pretraining and fixed for real bulk.",7.05,MUTED)
|
| 191 |
+
ax.plot([.025,.975],[.490,.490],color=FAINT,lw=.7)
|
| 192 |
+
|
| 193 |
+
# d. Shared conditioning, independent stochastic cells; no hidden compositional constraint.
|
| 194 |
+
panel(ax,"d","Independent cell draws from the same measured bulk",.478)
|
| 195 |
+
box(ax,.075,.401,.183,.047,LIGHT_TEAL,TEAL)
|
| 196 |
+
tx(ax,.166,.432,"One condition",7.7,TEAL,"bold",ha="center")
|
| 197 |
+
tx(ax,.166,.413,"K_cond = 1,000",7.1,INK,ha="center")
|
| 198 |
+
arrow(ax,.261,.424,.309,.424,TEAL)
|
| 199 |
+
box(ax,.312,.398,.318,.053,"#f2f5f8",MUTED)
|
| 200 |
+
tx(ax,.471,.433,"50 DDIM steps · shared denoiser",7.75,INK,"bold",ha="center")
|
| 201 |
+
tx(ax,.471,.412,"independent initial noise for each cell",7.05,MUTED,ha="center")
|
| 202 |
+
arrow(ax,.635,.424,.679,.424,TEAL)
|
| 203 |
+
box(ax,.683,.401,.271,.047,LIGHT_TEAL,TEAL)
|
| 204 |
+
tx(ax,.819,.432,"N_gen = 1,500 cells",7.75,TEAL,"bold",ha="center")
|
| 205 |
+
tx(ax,.819,.413,"batchable · no autoregression",7.0,INK,ha="center")
|
| 206 |
+
tx(ax,.085,.379,"Each cell receives its own noise and support draw; cell sums are evaluated against bulk, never constrained to equal it.",7.05,MUTED)
|
| 207 |
+
ax.plot([.025,.975],[.360,.360],color=FAINT,lw=.7)
|
| 208 |
+
|
| 209 |
+
# e. Corpus is a genuine data panel, values generated from manuscript source tables.
|
| 210 |
+
panel(ax,"e","Pretraining corpus: assay, condition and cell-type coverage",.347)
|
| 211 |
+
cards=[("41,395,184","all cells"),("33,141,380","train cells"),("22","datasets"),("3,199","donors"),("6,507","samples")]
|
| 212 |
+
for i,(number,label) in enumerate(cards):
|
| 213 |
+
x=.076+i*.177
|
| 214 |
+
box(ax,x,.283,.167,.043,"#f4f7f9",FAINT,radius=.006)
|
| 215 |
+
tx(ax,x+.0835,.308,number,8.2,INK,"bold",ha="center")
|
| 216 |
+
tx(ax,x+.0835,.291,label,6.7,MUTED,ha="center")
|
| 217 |
+
total=data["summary"]["cells"]
|
| 218 |
+
stacked(ax,.244,"Assay",data["assay"],[BLUE,TEAL,GREY],total)
|
| 219 |
+
stacked(ax,.183,"Condition",data["condition"],[TEAL,VERMILION,ORANGE,GREY],total)
|
| 220 |
+
stacked(ax,.122,"Cell type",data["cell_type"],[BLUE,VERMILION,PURPLE,TEAL,GREY],total)
|
| 221 |
+
healthy=100*data["summary"]["family_cells"]["Healthy"]/total
|
| 222 |
+
vitro=100*data["summary"]["handling_cells"]["in vitro"]/total
|
| 223 |
+
tx(ax,.077,.057,f"{healthy:.1f}% healthy · {vitro:.1f}% in vitro",7.7,INK,"bold")
|
| 224 |
+
tx(ax,.077,.038,"Shares are of all cells; healthy and in vitro overlap. Labels describe the corpus, not model inputs.",6.9,MUTED)
|
| 225 |
+
ax.plot([.025,.975],[.026,.026],color=FAINT,lw=.8)
|
| 226 |
+
tx(ax,.025,.015,"PBISC-Diffusion | 180 mm figure width | source data: manuscript corpus tables",6.1,MUTED,va="center")
|
| 227 |
+
return fig
|
| 228 |
+
|
| 229 |
+
|
| 230 |
+
def main():
|
| 231 |
+
data=read_data()
|
| 232 |
+
(ROOT/"figures").mkdir(exist_ok=True)
|
| 233 |
+
(ROOT/"source_data").mkdir(exist_ok=True)
|
| 234 |
+
(ROOT/"reports").mkdir(exist_ok=True)
|
| 235 |
+
src=ROOT/"source_data/fig1_corpus_aggregates.json"
|
| 236 |
+
src.write_text(json.dumps({
|
| 237 |
+
"schema":"pbisc.figure1.corpus.v1",
|
| 238 |
+
"denominator":"all 41,395,184 corpus cells; proportions are cell shares, not donor shares",
|
| 239 |
+
"condition_handling_overlap":"healthy and in vitro are overlapping attributes",
|
| 240 |
+
"aggregates":{k:v for k,v in data.items() if k != "summary"},
|
| 241 |
+
"totals":{k:data["summary"][k] for k in ("cells","datasets","samples","donors","split_cells","family_cells","handling_cells")},
|
| 242 |
+
"sources":[{"path":str(p),"sha256":sha(p)} for p in SOURCES],
|
| 243 |
+
},indent=2)+"\n")
|
| 244 |
+
fig=draw(data)
|
| 245 |
+
base=ROOT/"figures/fig1_overview"
|
| 246 |
+
for ext, kw in [("svg",{}),("pdf",{}),("png",{"dpi":300})]:
|
| 247 |
+
fig.savefig(base.with_suffix("."+ext), facecolor="white", **kw)
|
| 248 |
+
plt.close(fig)
|
| 249 |
+
provenance={
|
| 250 |
+
"schema":"pbisc.figure1.provenance.v1",
|
| 251 |
+
"figure_width_mm":180,
|
| 252 |
+
"scope":"Figure 1 overview; schematic method panels and manuscript-derived corpus aggregates",
|
| 253 |
+
"design":"deterministic Matplotlib vector authoring; SVG retains editable text",
|
| 254 |
+
"sources":[{"path":str(p),"sha256":sha(p)} for p in SOURCES],
|
| 255 |
+
"outputs":[{"path":str(p),"sha256":sha(p),"bytes":p.stat().st_size} for p in
|
| 256 |
+
[base.with_suffix(".svg"),base.with_suffix(".pdf"),base.with_suffix(".png"),src]],
|
| 257 |
+
"semantics":{
|
| 258 |
+
"pseudobulk_K_cond":"number of source recipe cells; L=sum of raw UMIs; rho=L/K_cond",
|
| 259 |
+
"real_bulk_K_cond":1000,
|
| 260 |
+
"real_bulk_rho_counts_per_cell":3869.603120208939,
|
| 261 |
+
"N_gen":1500,
|
| 262 |
+
"independence":"N_gen independent noise and support draws; no autoregression or sum constraint",
|
| 263 |
+
"main_adaptation":"LoRA rank 16, 3000 steps, exactly one pair from each of five independent donors; no calibration",
|
| 264 |
+
"alternative":"external AIFI reference calibration, shown schematically without performance claim",
|
| 265 |
+
"condition_dimensions": {"expression":6000,"scalars":6,"input_measurement":6000,"output_availability":6000,"total":18006,"context":512},
|
| 266 |
+
},
|
| 267 |
+
}
|
| 268 |
+
(ROOT/"reports/figure1_provenance.json").write_text(json.dumps(provenance,indent=2)+"\n")
|
| 269 |
+
print(json.dumps({"figure":str(base.with_suffix('.png')),"source_data":str(src),"outputs":provenance["outputs"]},indent=2))
|
| 270 |
+
|
| 271 |
+
|
| 272 |
+
if __name__=="__main__":
|
| 273 |
+
main()
|