""" Pre-extract scGPT per-gene features for all training cells. Saves to HDF5 for use with ScGPTFeatureCache during training. Must run on GPU node via pjsub. Usage: python scripts/preextract_scgpt.py --data_name norman --batch_size 256 --output scgpt_cache_norman.h5 """ import sys import os import argparse # Set up paths _PROJECT_ROOT = os.path.dirname(os.path.dirname(os.path.abspath(__file__))) sys.path.insert(0, _PROJECT_ROOT) # Bootstrap scDFM imports import _bootstrap_scdfm # noqa: F401 import torch import numpy as np import h5py from tqdm import tqdm from src.data.data import get_data_classes from src.data.scgpt_extractor import FrozenScGPTExtractor _REPO_ROOT = os.path.dirname(_PROJECT_ROOT) # transfer/code/ def main(): parser = argparse.ArgumentParser(description="Pre-extract scGPT features") parser.add_argument("--data_name", type=str, default="norman") parser.add_argument("--n_top_genes", type=int, default=5000) parser.add_argument("--split_method", type=str, default="additive") parser.add_argument("--fold", type=int, default=1) parser.add_argument("--topk", type=int, default=15) parser.add_argument("--use_negative_edge", action="store_true") parser.add_argument("--scgpt_model_dir", type=str, default="transfer/data/scGPT_pretrained") parser.add_argument("--batch_size", type=int, default=256) parser.add_argument("--output", type=str, default="scgpt_cache_norman.h5") args = parser.parse_args() if args.data_name == "norman": args.n_top_genes = 5000 device = torch.device("cuda" if torch.cuda.is_available() else "cpu") print(f"Device: {device}") # === Load data (same as run_cascaded.py) === Data, PerturbationDataset, TrainSampler, TestDataset = get_data_classes() scdfm_data_path = os.path.join(_REPO_ROOT, "scDFM", "data") data_manager = Data(scdfm_data_path) data_manager.load_data(args.data_name) # Convert var_names from Ensembl IDs to gene symbols if needed if "gene_name" in data_manager.adata.var.columns and data_manager.adata.var_names[0].startswith("ENSG"): data_manager.adata.var_names = data_manager.adata.var["gene_name"].values data_manager.adata.var_names_make_unique() print(f"Converted var_names to gene symbols, sample: {list(data_manager.adata.var_names[:5])}") data_manager.process_data( n_top_genes=args.n_top_genes, split_method=args.split_method, fold=args.fold, use_negative_edge=args.use_negative_edge, k=args.topk, ) # Get all cells from the adata (train + valid + test all share the same adata genes) adata = data_manager.adata n_cells = adata.n_obs n_genes = adata.n_vars hvg_gene_names = list(adata.var_names) cell_names = list(adata.obs_names) print(f"Cells: {n_cells}, Genes: {n_genes}") print(f"HVG gene names sample: {hvg_gene_names[:5]}") # === Build FrozenScGPTExtractor with large max_seq_len === scgpt_model_dir = os.path.join( os.path.dirname(_REPO_ROOT), # transfer/ args.scgpt_model_dir.replace("transfer/", ""), ) # Count valid genes to set max_seq_len import json vocab_path = os.path.join(scgpt_model_dir, "vocab.json") with open(vocab_path, "r") as f: scgpt_vocab = json.load(f) n_valid = sum(1 for g in hvg_gene_names if g in scgpt_vocab) max_seq_len = n_valid + 2 # +1 CLS, +1 margin print(f"Valid genes in scGPT vocab: {n_valid}/{n_genes}, max_seq_len={max_seq_len}") extractor = FrozenScGPTExtractor( model_dir=scgpt_model_dir, hvg_gene_names=hvg_gene_names, device=device, max_seq_len=max_seq_len, target_std=1.0, warmup_batches=0, # no warmup needed, we compute global stats ) extractor = extractor.to(device) extractor.eval() scgpt_dim = extractor.scgpt_d_model print(f"scGPT d_model: {scgpt_dim}") # === Get expression matrix === # adata.X may be sparse import scipy.sparse as sp if sp.issparse(adata.X): X = torch.from_numpy(adata.X.toarray()).float() else: X = torch.from_numpy(np.array(adata.X)).float() # === Create HDF5 output === print(f"Output: {args.output}") print(f"Features shape: ({n_cells}, {n_genes}, {scgpt_dim}) float16") h5 = h5py.File(args.output, "w") feat_ds = h5.create_dataset( "features", shape=(n_cells, n_genes, scgpt_dim), dtype=np.float16, chunks=(min(args.batch_size, n_cells), n_genes, scgpt_dim), ) # === Extract features in batches === # We pass gene_indices=None so extract() uses all genes # We do NOT apply normalization yet — store raw features, compute stats after # Temporarily disable normalization by setting running_mean=0, running_var=1 extractor.running_mean.zero_() extractor.running_var.fill_(1.0) extractor._stats_frozen = True # don't update stats during extraction running_sum = torch.zeros(scgpt_dim, dtype=torch.float64) running_sq_sum = torch.zeros(scgpt_dim, dtype=torch.float64) total_valid_count = 0 for start in tqdm(range(0, n_cells, args.batch_size), desc="Extracting"): end = min(start + args.batch_size, n_cells) batch_expr = X[start:end].to(device) # (B, G) # Extract with target_std=1.0 and identity normalization → raw features with torch.no_grad(): feats = extractor.extract(batch_expr, gene_indices=None) # (B, G, D) feats_cpu = feats.cpu() # Accumulate stats on non-zero features (genes with valid scGPT mapping) nonzero_mask = feats_cpu.abs().sum(-1) > 0 # (B, G) if nonzero_mask.any(): valid_feats = feats_cpu[nonzero_mask].double() # (K, D) running_sum += valid_feats.sum(dim=0) running_sq_sum += (valid_feats ** 2).sum(dim=0) total_valid_count += valid_feats.shape[0] # Store raw (un-normalized) features as float16 feat_ds[start:end] = feats_cpu.numpy().astype(np.float16) # === Compute global normalization statistics === global_mean = (running_sum / total_valid_count).float() global_var = ((running_sq_sum / total_valid_count) - global_mean.double() ** 2).float().clamp_min(0) print(f"Global mean range: [{global_mean.min():.4f}, {global_mean.max():.4f}]") print(f"Global var range: [{global_var.min():.4f}, {global_var.max():.4f}]") # Save stats and cell names h5.create_dataset("norm_mean", data=global_mean.numpy()) h5.create_dataset("norm_var", data=global_var.numpy()) # Save cell names as variable-length strings dt = h5py.string_dtype() h5.create_dataset("cell_names", data=np.array(cell_names, dtype=object), dtype=dt) h5.close() print(f"Done! Saved to {args.output}") print(f" Features: ({n_cells}, {n_genes}, {scgpt_dim}) float16") print(f" Valid features counted: {total_valid_count}") if __name__ == "__main__": main()