""" Diagnostic script: check expression vs latent value distributions in CCFM training. Loads data + scGPT cache, runs a few batches, prints distribution stats. Usage (login node is fine — no GPU needed for cached features): cd /home/hp250092/ku50001222/qian/aivc/lfj/transfer/code/CCFM python scripts/diagnose_distributions.py """ import sys import os _PROJECT_ROOT = os.path.dirname(os.path.dirname(os.path.abspath(__file__))) sys.path.insert(0, _PROJECT_ROOT) import _bootstrap_scdfm # noqa: F401 import torch import numpy as np from torch.utils.data import DataLoader from src.data.data import get_data_classes from src.data.scgpt_cache import ScGPTFeatureCache from src._scdfm_imports import AffineProbPath, CondOTScheduler, process_vocab from src.utils import GeneVocab _REPO_ROOT = os.path.dirname(_PROJECT_ROOT) # transfer/code/ def describe(name, t): """Print distribution stats for a tensor.""" t_flat = t.float().flatten() nonzero = t_flat[t_flat.abs() > 1e-8] print(f" {name:30s} | shape {str(list(t.shape)):20s} | " f"mean={t_flat.mean():.4f} std={t_flat.std():.4f} " f"min={t_flat.min():.4f} max={t_flat.max():.4f} " f"median={t_flat.median():.4f} " f"zero_frac={1 - len(nonzero)/len(t_flat):.2%}") if len(nonzero) > 0 and len(nonzero) < len(t_flat): print(f" {' (nonzero only)':30s} | " f"mean={nonzero.mean():.4f} std={nonzero.std():.4f} " f"min={nonzero.min():.4f} max={nonzero.max():.4f}") def main(): device = torch.device("cpu") data_name = "norman" n_top_genes = 5000 infer_top_gene = 1000 batch_size = 48 cache_path = os.path.join(_PROJECT_ROOT, "scgpt_cache_norman.h5") # --- Load data (reuse scDFM) --- 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(data_name) 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() data_manager.process_data( n_top_genes=n_top_genes, split_method="additive", fold=1, use_negative_edge=True, k=30, ) train_sampler, _, _ = data_manager.load_flow_data(batch_size=batch_size) train_dataset = PerturbationDataset(train_sampler, batch_size) dataloader = DataLoader(train_dataset, batch_size=1, shuffle=False, num_workers=0) # --- Load scGPT cache --- scgpt_cache = ScGPTFeatureCache(cache_path, target_std=1.0) print(f"Cache shape: {scgpt_cache.features.shape}") print(f"Cache norm_mean: mean={scgpt_cache.norm_mean.mean():.4f}, std={scgpt_cache.norm_mean.std():.4f}") print(f"Cache norm_var: mean={scgpt_cache.norm_var.mean():.4f}, std={scgpt_cache.norm_var.std():.4f}") # --- Flow path --- flow_path = AffineProbPath(scheduler=CondOTScheduler()) # --- Run a few batches --- n_batches = 5 print(f"\n{'='*90}") print(f"Running {n_batches} batches (batch_size={batch_size}, infer_top_gene={infer_top_gene})") print(f"{'='*90}") for i, batch_data in enumerate(dataloader): if i >= n_batches: break source = batch_data["src_cell_data"].squeeze(0) # (B, G_full) target = batch_data["tgt_cell_data"].squeeze(0) tgt_cell_names = [n[0] if isinstance(n, (tuple, list)) else n for n in batch_data["tgt_cell_id"]] # Random gene subset input_gene_ids = torch.randperm(source.shape[-1])[:infer_top_gene] source_sub = source[:, input_gene_ids] target_sub = target[:, input_gene_ids] # scGPT latent features (from cache) z_target = scgpt_cache.lookup(tgt_cell_names, input_gene_ids, device=device) # Noise noise_expr = torch.randn_like(source_sub) noise_latent = torch.randn_like(z_target) # Sample time steps t = torch.sigmoid(torch.randn(source_sub.shape[0])) # logit-normal # Flow path: expression path_expr = flow_path.sample(t=t, x_0=noise_expr, x_1=target_sub) # Flow path: latent (flatten for AffineProbPath) B, G, D = z_target.shape z_target_flat = z_target.reshape(B, G * D) noise_latent_flat = noise_latent.reshape(B, G * D) path_latent_flat = flow_path.sample(t=t, x_0=noise_latent_flat, x_1=z_target_flat) dx_t_expr = path_expr.dx_t dx_t_latent = path_latent_flat.dx_t.reshape(B, G, D) print(f"\n--- Batch {i} ---") print(f"[Raw Values]") describe("source_sub (control expr)", source_sub) describe("target_sub (perturbed expr)", target_sub) describe("z_target (scGPT latent)", z_target) print(f"\n[Noise]") describe("noise_expr", noise_expr) describe("noise_latent", noise_latent) print(f"\n[Flow Path x_t (interpolated)]") describe("x_t_expr", path_expr.x_t) describe("z_t_latent", path_latent_flat.x_t.reshape(B, G, D)) print(f"\n[Velocity Targets dx_t]") describe("dx_t_expr", dx_t_expr) describe("dx_t_latent", dx_t_latent) print(f"\n[Velocity MSE (hypothetical)]") mse_expr = (dx_t_expr ** 2).mean().item() mse_latent = (dx_t_latent ** 2).mean().item() print(f" mean(dx_t_expr^2) = {mse_expr:.4f}") print(f" mean(dx_t_latent^2) = {mse_latent:.4f}") print(f" ratio expr/latent = {mse_expr / max(mse_latent, 1e-8):.2f}x") scgpt_cache.close() print(f"\n{'='*90}") print("Done.") if __name__ == "__main__": main()