AliSaadatV commited on
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6846707
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Add self-contained training script

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  1. train_job.py +576 -0
train_job.py ADDED
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1
+ #!/usr/bin/env python3
2
+ """
3
+ GeneSetCLIP Training Job — Self-contained script for HF Jobs.
4
+
5
+ Downloads MSigDB data from Hub, then trains the contrastive model.
6
+ """
7
+
8
+ import os
9
+ import sys
10
+
11
+ os.environ["TOKENIZERS_PARALLELISM"] = "false"
12
+
13
+ # Step 1: Download data from Hub
14
+ print("=" * 70)
15
+ print("Step 1: Downloading MSigDB data from Hub...")
16
+ print("=" * 70)
17
+
18
+ from huggingface_hub import hf_hub_download
19
+
20
+ DATA_DIR = "/tmp/data"
21
+ os.makedirs(DATA_DIR, exist_ok=True)
22
+
23
+ for split in ["train", "val", "test"]:
24
+ path = hf_hub_download(
25
+ repo_id="AliSaadatV/msigdb-contrastive-data",
26
+ filename=f"{split}.jsonl",
27
+ repo_type="dataset",
28
+ local_dir=DATA_DIR,
29
+ )
30
+ size_mb = os.path.getsize(path) / 1024 / 1024
31
+ print(f" {split}.jsonl: {size_mb:.1f} MB")
32
+
33
+ print("Data downloaded!\n")
34
+
35
+ # Step 2: Import and configure training
36
+ import json
37
+ import math
38
+ import random
39
+ import time
40
+ from collections import defaultdict
41
+ from dataclasses import dataclass
42
+
43
+ import torch
44
+ import torch.nn as nn
45
+ import torch.nn.functional as F
46
+ from torch.utils.data import Dataset, DataLoader
47
+ import numpy as np
48
+ from huggingface_hub import HfApi
49
+ import trackio
50
+
51
+
52
+ # ============================================================
53
+ # Configuration
54
+ # ============================================================
55
+
56
+ @dataclass
57
+ class Config:
58
+ gene_model_id: str = "maayanlab/gsfm-rummagene"
59
+ text_model_id: str = "FremyCompany/BioLORD-2023"
60
+ shared_dim: int = 256
61
+ gene_dim: int = 256
62
+ text_dim: int = 768
63
+ proj_hidden_dim: int = 512
64
+ proj_dropout: float = 0.1
65
+ batch_size: int = 256
66
+ lr: float = 1e-4
67
+ gene_encoder_lr: float = 1e-5
68
+ weight_decay: float = 0.01
69
+ warmup_steps: int = 500
70
+ max_epochs: int = 50
71
+ patience: int = 10
72
+ temperature_init: float = 0.07
73
+ learnable_temperature: bool = True
74
+ gene_dropout_rate: float = 0.2
75
+ max_gene_set_size: int = 512
76
+ data_dir: str = DATA_DIR
77
+ output_dir: str = "/tmp/output"
78
+ hub_model_id: str = "AliSaadatV/GeneSetCLIP"
79
+ device: str = "cuda" if torch.cuda.is_available() else "cpu"
80
+ num_workers: int = 4
81
+ mixed_precision: bool = True
82
+ log_every: int = 10
83
+ eval_every: int = 1
84
+ save_every: int = 5
85
+
86
+
87
+ # ============================================================
88
+ # Dataset
89
+ # ============================================================
90
+
91
+ class GeneSetTextDataset(Dataset):
92
+ def __init__(self, jsonl_path, vocab, max_genes=512, gene_dropout=0.0, pad_idx=1):
93
+ self.records = []
94
+ with open(jsonl_path) as f:
95
+ for line in f:
96
+ self.records.append(json.loads(line))
97
+ self.vocab = vocab
98
+ self.max_genes = max_genes
99
+ self.gene_dropout = gene_dropout
100
+ self.pad_idx = pad_idx
101
+
102
+ def __len__(self):
103
+ return len(self.records)
104
+
105
+ def __getitem__(self, idx):
106
+ record = self.records[idx]
107
+ text = record["text"]
108
+ genes = record["genes"]
109
+ token_ids = [self.vocab.get(g, 0) for g in genes]
110
+
111
+ if self.gene_dropout > 0:
112
+ n_keep = max(3, int(len(token_ids) * (1 - self.gene_dropout)))
113
+ if n_keep < len(token_ids):
114
+ token_ids = random.sample(token_ids, n_keep)
115
+
116
+ if len(token_ids) > self.max_genes:
117
+ token_ids = random.sample(token_ids, self.max_genes)
118
+
119
+ n_genes = len(token_ids)
120
+ if n_genes < self.max_genes:
121
+ token_ids = token_ids + [self.pad_idx] * (self.max_genes - n_genes)
122
+
123
+ return {
124
+ "text": text,
125
+ "gene_ids": torch.tensor(token_ids, dtype=torch.long),
126
+ "n_genes": n_genes,
127
+ "id": record["id"],
128
+ }
129
+
130
+
131
+ def collate_fn(batch):
132
+ return {
133
+ "text": [item["text"] for item in batch],
134
+ "gene_ids": torch.stack([item["gene_ids"] for item in batch]),
135
+ "n_genes": torch.tensor([item["n_genes"] for item in batch]),
136
+ "ids": [item["id"] for item in batch],
137
+ }
138
+
139
+
140
+ # ============================================================
141
+ # Model
142
+ # ============================================================
143
+
144
+ class ProjectionHead(nn.Module):
145
+ def __init__(self, input_dim, hidden_dim, output_dim, dropout=0.1):
146
+ super().__init__()
147
+ self.net = nn.Sequential(
148
+ nn.Linear(input_dim, hidden_dim),
149
+ nn.GELU(),
150
+ nn.Dropout(dropout),
151
+ nn.Linear(hidden_dim, output_dim),
152
+ nn.LayerNorm(output_dim),
153
+ )
154
+
155
+ def forward(self, x):
156
+ return self.net(x)
157
+
158
+
159
+ class GeneSetCLIP(nn.Module):
160
+ def __init__(self, config):
161
+ super().__init__()
162
+ self.config = config
163
+ self.log_temperature = nn.Parameter(
164
+ torch.log(torch.tensor(config.temperature_init)),
165
+ requires_grad=config.learnable_temperature,
166
+ )
167
+ self.text_proj = ProjectionHead(config.text_dim, config.proj_hidden_dim,
168
+ config.shared_dim, config.proj_dropout)
169
+ self.gene_proj = ProjectionHead(config.gene_dim, config.shared_dim,
170
+ config.shared_dim, config.proj_dropout)
171
+
172
+ @property
173
+ def temperature(self):
174
+ return torch.clamp(self.log_temperature.exp(), min=0.01, max=1.0)
175
+
176
+ def forward(self, gene_emb, text_emb):
177
+ z_gene = F.normalize(self.gene_proj(gene_emb), dim=-1)
178
+ z_text = F.normalize(self.text_proj(text_emb), dim=-1)
179
+ tau = self.temperature
180
+ logits = z_gene @ z_text.T / tau
181
+ B = logits.size(0)
182
+ labels = torch.arange(B, device=logits.device)
183
+ loss_g2t = F.cross_entropy(logits, labels)
184
+ loss_t2g = F.cross_entropy(logits.T, labels)
185
+ loss = (loss_g2t + loss_t2g) / 2
186
+ with torch.no_grad():
187
+ g2t_acc = (logits.argmax(dim=1) == labels).float().mean()
188
+ t2g_acc = (logits.T.argmax(dim=1) == labels).float().mean()
189
+ avg_acc = (g2t_acc + t2g_acc) / 2
190
+ metrics = {
191
+ "loss": loss.item(), "g2t_acc": g2t_acc.item(),
192
+ "t2g_acc": t2g_acc.item(), "avg_acc": avg_acc.item(),
193
+ "temperature": tau.item(),
194
+ }
195
+ return loss, z_gene, z_text, metrics
196
+
197
+ def get_embeddings(self, gene_emb=None, text_emb=None):
198
+ z_gene = z_text = None
199
+ if gene_emb is not None:
200
+ z_gene = F.normalize(self.gene_proj(gene_emb), dim=-1)
201
+ if text_emb is not None:
202
+ z_text = F.normalize(self.text_proj(text_emb), dim=-1)
203
+ return z_gene, z_text
204
+
205
+
206
+ # ============================================================
207
+ # Evaluation
208
+ # ============================================================
209
+
210
+ @torch.no_grad()
211
+ def evaluate_retrieval(model, gene_encoder, text_encoder, dataloader, device):
212
+ model.eval()
213
+ gene_encoder.eval()
214
+ all_z_gene, all_z_text, all_ids = [], [], []
215
+ total_loss, n_batches = 0, 0
216
+
217
+ for batch in dataloader:
218
+ gene_ids = batch["gene_ids"].to(device)
219
+ texts = batch["text"]
220
+ gene_emb = gene_encoder.encode(gene_ids)
221
+ text_emb = text_encoder.encode(texts, convert_to_tensor=True, show_progress_bar=False)
222
+ if text_emb.device != device:
223
+ text_emb = text_emb.to(device)
224
+ text_emb = text_emb.clone()
225
+ loss, z_gene, z_text, _ = model(gene_emb, text_emb)
226
+ total_loss += loss.item()
227
+ n_batches += 1
228
+ all_z_gene.append(z_gene.cpu())
229
+ all_z_text.append(z_text.cpu())
230
+ all_ids.extend(batch["ids"])
231
+
232
+ all_z_gene = torch.cat(all_z_gene, dim=0)
233
+ all_z_text = torch.cat(all_z_text, dim=0)
234
+ N = len(all_z_gene)
235
+ sim = all_z_gene @ all_z_text.T
236
+ labels = torch.arange(N)
237
+
238
+ def recall_at_k(sim_matrix, labels, k):
239
+ topk = sim_matrix.topk(min(k, sim_matrix.size(1)), dim=1).indices
240
+ return (topk == labels.unsqueeze(1)).any(dim=1).float().mean().item()
241
+
242
+ def mrr(sim_matrix, labels):
243
+ ranks = (sim_matrix.argsort(dim=1, descending=True) == labels.unsqueeze(1)).nonzero()[:, 1] + 1
244
+ return (1.0 / ranks.float()).mean().item()
245
+
246
+ results = {
247
+ "loss": total_loss / max(n_batches, 1), "n_samples": N,
248
+ "g2t_R@1": recall_at_k(sim, labels, 1),
249
+ "g2t_R@5": recall_at_k(sim, labels, 5),
250
+ "g2t_R@10": recall_at_k(sim, labels, 10),
251
+ "g2t_MRR": mrr(sim, labels),
252
+ "t2g_R@1": recall_at_k(sim.T, labels, 1),
253
+ "t2g_R@5": recall_at_k(sim.T, labels, 5),
254
+ "t2g_R@10": recall_at_k(sim.T, labels, 10),
255
+ "t2g_MRR": mrr(sim.T, labels),
256
+ }
257
+ results["avg_R@1"] = (results["g2t_R@1"] + results["t2g_R@1"]) / 2
258
+ results["avg_R@5"] = (results["g2t_R@5"] + results["t2g_R@5"]) / 2
259
+ results["avg_R@10"] = (results["g2t_R@10"] + results["t2g_R@10"]) / 2
260
+ results["avg_MRR"] = (results["g2t_MRR"] + results["t2g_MRR"]) / 2
261
+
262
+ model.train()
263
+ return results
264
+
265
+
266
+ # ============================================================
267
+ # Training
268
+ # ============================================================
269
+
270
+ def train(config):
271
+ print("=" * 70)
272
+ print("GeneSetCLIP Training")
273
+ print("=" * 70)
274
+ print(f"Device: {config.device}")
275
+ print(f"Batch size: {config.batch_size}")
276
+ print(f"Max epochs: {config.max_epochs}")
277
+
278
+ os.makedirs(config.output_dir, exist_ok=True)
279
+
280
+ # Load GSFM
281
+ print("\nLoading GSFM gene encoder...")
282
+ from gsfm import GSFM, Vocab
283
+ vocab_obj = Vocab.from_pretrained(config.gene_model_id)
284
+ gene_encoder = GSFM.from_pretrained(config.gene_model_id)
285
+ gene_encoder.to(config.device)
286
+ gene_encoder.train()
287
+ vocab_dict = {token: i for i, token in enumerate(vocab_obj.vocab)}
288
+ print(f" GSFM vocab: {len(vocab_dict)} genes")
289
+
290
+ # Load BioLORD (frozen)
291
+ print("Loading BioLORD text encoder (frozen)...")
292
+ from sentence_transformers import SentenceTransformer
293
+ text_encoder = SentenceTransformer(config.text_model_id, device=config.device)
294
+ for param in text_encoder.parameters():
295
+ param.requires_grad = False
296
+ text_encoder.eval()
297
+
298
+ # Model
299
+ print("Building GeneSetCLIP model...")
300
+ model = GeneSetCLIP(config).to(config.device)
301
+ print(f" Projection params: {sum(p.numel() for p in model.parameters() if p.requires_grad):,}")
302
+ print(f" Gene encoder params: {sum(p.numel() for p in gene_encoder.parameters()):,}")
303
+
304
+ # Data
305
+ print("\nLoading datasets...")
306
+ train_ds = GeneSetTextDataset(os.path.join(config.data_dir, "train.jsonl"),
307
+ vocab_dict, config.max_gene_set_size, config.gene_dropout_rate)
308
+ val_ds = GeneSetTextDataset(os.path.join(config.data_dir, "val.jsonl"),
309
+ vocab_dict, config.max_gene_set_size, 0.0)
310
+ test_ds = GeneSetTextDataset(os.path.join(config.data_dir, "test.jsonl"),
311
+ vocab_dict, config.max_gene_set_size, 0.0)
312
+ print(f" Train: {len(train_ds)}, Val: {len(val_ds)}, Test: {len(test_ds)}")
313
+
314
+ train_loader = DataLoader(train_ds, batch_size=config.batch_size, shuffle=True,
315
+ collate_fn=collate_fn, num_workers=config.num_workers,
316
+ pin_memory=True, drop_last=True)
317
+ val_loader = DataLoader(val_ds, batch_size=config.batch_size, shuffle=False,
318
+ collate_fn=collate_fn, num_workers=config.num_workers)
319
+ test_loader = DataLoader(test_ds, batch_size=config.batch_size, shuffle=False,
320
+ collate_fn=collate_fn, num_workers=config.num_workers)
321
+
322
+ steps_per_epoch = len(train_loader)
323
+ total_steps = steps_per_epoch * config.max_epochs
324
+ print(f" Steps/epoch: {steps_per_epoch}, Total: {total_steps}")
325
+
326
+ # Optimizer
327
+ optimizer = torch.optim.AdamW([
328
+ {"params": list(model.text_proj.parameters()) + list(model.gene_proj.parameters()) +
329
+ [model.log_temperature], "lr": config.lr, "weight_decay": config.weight_decay},
330
+ {"params": gene_encoder.parameters(), "lr": config.gene_encoder_lr,
331
+ "weight_decay": config.weight_decay},
332
+ ])
333
+
334
+ def lr_lambda(step):
335
+ if step < config.warmup_steps:
336
+ return step / max(config.warmup_steps, 1)
337
+ progress = (step - config.warmup_steps) / max(total_steps - config.warmup_steps, 1)
338
+ return 0.5 * (1 + math.cos(math.pi * progress))
339
+
340
+ scheduler = torch.optim.lr_scheduler.LambdaLR(optimizer, lr_lambda)
341
+ scaler = torch.amp.GradScaler('cuda') if config.mixed_precision and config.device == "cuda" else None
342
+
343
+ # Tracking
344
+ trackio.init(project="GeneSetCLIP",
345
+ name=f"bs{config.batch_size}_lr{config.lr}_temp{config.temperature_init}")
346
+
347
+ # Training loop
348
+ best_val_mrr = 0
349
+ patience_counter = 0
350
+ global_step = 0
351
+
352
+ for epoch in range(1, config.max_epochs + 1):
353
+ model.train()
354
+ gene_encoder.train()
355
+ epoch_loss, epoch_acc, n_batches = 0, 0, 0
356
+
357
+ for batch in train_loader:
358
+ gene_ids = batch["gene_ids"].to(config.device)
359
+ texts = batch["text"]
360
+
361
+ gene_emb = gene_encoder.encode(gene_ids)
362
+ with torch.no_grad():
363
+ text_emb = text_encoder.encode(texts, convert_to_tensor=True, show_progress_bar=False)
364
+ if text_emb.device != torch.device(config.device):
365
+ text_emb = text_emb.to(config.device)
366
+ text_emb = text_emb.clone()
367
+
368
+ if scaler is not None:
369
+ with torch.amp.autocast('cuda'):
370
+ loss, _, _, metrics = model(gene_emb, text_emb)
371
+ optimizer.zero_grad()
372
+ scaler.scale(loss).backward()
373
+ scaler.unscale_(optimizer)
374
+ torch.nn.utils.clip_grad_norm_(
375
+ list(model.parameters()) + list(gene_encoder.parameters()), 1.0)
376
+ scaler.step(optimizer)
377
+ scaler.update()
378
+ else:
379
+ loss, _, _, metrics = model(gene_emb, text_emb)
380
+ optimizer.zero_grad()
381
+ loss.backward()
382
+ torch.nn.utils.clip_grad_norm_(
383
+ list(model.parameters()) + list(gene_encoder.parameters()), 1.0)
384
+ optimizer.step()
385
+
386
+ scheduler.step()
387
+ global_step += 1
388
+ epoch_loss += metrics["loss"]
389
+ epoch_acc += metrics["avg_acc"]
390
+ n_batches += 1
391
+
392
+ if global_step % config.log_every == 0:
393
+ lr_p = optimizer.param_groups[0]["lr"]
394
+ lr_g = optimizer.param_groups[1]["lr"]
395
+ print(f" Step {global_step:5d} | Loss: {metrics['loss']:.4f} | "
396
+ f"Acc: {metrics['avg_acc']:.3f} | τ: {metrics['temperature']:.4f} | "
397
+ f"LR: {lr_p:.2e}/{lr_g:.2e}")
398
+ trackio.log({
399
+ "train/loss": metrics["loss"], "train/avg_acc": metrics["avg_acc"],
400
+ "train/g2t_acc": metrics["g2t_acc"], "train/t2g_acc": metrics["t2g_acc"],
401
+ "train/temperature": metrics["temperature"],
402
+ "train/lr_proj": lr_p, "train/lr_gene": lr_g, "step": global_step,
403
+ })
404
+
405
+ avg_loss = epoch_loss / max(n_batches, 1)
406
+ avg_acc = epoch_acc / max(n_batches, 1)
407
+ print(f"\nEpoch {epoch}/{config.max_epochs} | Loss: {avg_loss:.4f} | Acc: {avg_acc:.3f}")
408
+
409
+ # Validation
410
+ if epoch % config.eval_every == 0:
411
+ print(" Evaluating...")
412
+ val_results = evaluate_retrieval(model, gene_encoder, text_encoder,
413
+ val_loader, config.device)
414
+ print(f" Val R@1: {val_results['avg_R@1']:.3f} | R@5: {val_results['avg_R@5']:.3f} | "
415
+ f"MRR: {val_results['avg_MRR']:.3f}")
416
+ trackio.log({
417
+ "val/loss": val_results["loss"],
418
+ "val/avg_R@1": val_results["avg_R@1"],
419
+ "val/avg_R@5": val_results["avg_R@5"],
420
+ "val/avg_R@10": val_results["avg_R@10"],
421
+ "val/avg_MRR": val_results["avg_MRR"],
422
+ "epoch": epoch,
423
+ })
424
+
425
+ if val_results["avg_MRR"] > best_val_mrr:
426
+ best_val_mrr = val_results["avg_MRR"]
427
+ patience_counter = 0
428
+ save_dir = os.path.join(config.output_dir, "best_model")
429
+ os.makedirs(save_dir, exist_ok=True)
430
+ torch.save(model.state_dict(), os.path.join(save_dir, "clip_model.pt"))
431
+ torch.save(gene_encoder.state_dict(), os.path.join(save_dir, "gene_encoder.pt"))
432
+ with open(os.path.join(save_dir, "config.json"), "w") as f:
433
+ json.dump(vars(config), f, indent=2)
434
+ print(f" ✓ New best! MRR: {best_val_mrr:.4f}")
435
+ else:
436
+ patience_counter += 1
437
+ print(f" No improvement ({patience_counter}/{config.patience})")
438
+ if patience_counter >= config.patience:
439
+ print(f" Early stopping at epoch {epoch}")
440
+ break
441
+
442
+ # Load best model
443
+ print("\n" + "=" * 70)
444
+ print("Final test evaluation...")
445
+ best_path = os.path.join(config.output_dir, "best_model")
446
+ if os.path.exists(best_path):
447
+ model.load_state_dict(torch.load(os.path.join(best_path, "clip_model.pt"),
448
+ map_location=config.device, weights_only=True))
449
+ gene_encoder.load_state_dict(torch.load(os.path.join(best_path, "gene_encoder.pt"),
450
+ map_location=config.device, weights_only=True))
451
+
452
+ test_results = evaluate_retrieval(model, gene_encoder, text_encoder,
453
+ test_loader, config.device)
454
+ print(f"Test Results:")
455
+ print(f" G→T R@1: {test_results['g2t_R@1']:.3f} R@5: {test_results['g2t_R@5']:.3f} R@10: {test_results['g2t_R@10']:.3f} MRR: {test_results['g2t_MRR']:.3f}")
456
+ print(f" T→G R@1: {test_results['t2g_R@1']:.3f} R@5: {test_results['t2g_R@5']:.3f} R@10: {test_results['t2g_R@10']:.3f} MRR: {test_results['t2g_MRR']:.3f}")
457
+ print(f" Avg R@1: {test_results['avg_R@1']:.3f} R@5: {test_results['avg_R@5']:.3f} MRR: {test_results['avg_MRR']:.3f}")
458
+ trackio.log({"test/" + k: v for k, v in test_results.items()})
459
+
460
+ # Push to Hub
461
+ print("\nPushing to Hub...")
462
+ api = HfApi()
463
+ try:
464
+ api.create_repo(config.hub_model_id, exist_ok=True)
465
+ except Exception as e:
466
+ print(f" Warning: {e}")
467
+
468
+ upload_dir = os.path.join(config.output_dir, "hub_upload")
469
+ os.makedirs(upload_dir, exist_ok=True)
470
+ torch.save(model.state_dict(), os.path.join(upload_dir, "clip_model.pt"))
471
+ torch.save(gene_encoder.state_dict(), os.path.join(upload_dir, "gene_encoder.pt"))
472
+ with open(os.path.join(upload_dir, "config.json"), "w") as f:
473
+ json.dump(vars(config), f, indent=2)
474
+ with open(os.path.join(upload_dir, "vocab.json"), "w") as f:
475
+ json.dump(vocab_dict, f)
476
+ with open(os.path.join(upload_dir, "test_results.json"), "w") as f:
477
+ json.dump(test_results, f, indent=2)
478
+
479
+ readme = f"""# GeneSetCLIP
480
+
481
+ Contrastive model aligning gene-set embeddings (GSFM) with biomedical text descriptions (BioLORD-2023).
482
+
483
+ ## Architecture
484
+ - **Gene encoder**: [GSFM](https://huggingface.co/maayanlab/gsfm-rummagene) (MLP autoencoder, 256-dim)
485
+ - **Text encoder**: [BioLORD-2023](https://huggingface.co/FremyCompany/BioLORD-2023) (768-dim, frozen)
486
+ - **Projection heads**: Maps both modalities to shared 256-dim space
487
+ - **Loss**: Symmetric InfoNCE with learnable temperature
488
+
489
+ ## Training Data
490
+ - **MSigDB v2024.1** (Human + Mouse): ~50,000 gene set-text pairs
491
+ - Collections: H, C1-C8 (Human), MH, M1-M8 (Mouse)
492
+ - Train: C2/C5/C8/C1 | Val: C3/C4 | Test: H/C6/C7
493
+
494
+ ## Test Results (H, C6, C7 — {test_results['n_samples']} gene sets)
495
+ | Metric | Gene→Text | Text→Gene | Average |
496
+ |--------|-----------|-----------|---------|
497
+ | R@1 | {test_results['g2t_R@1']:.3f} | {test_results['t2g_R@1']:.3f} | {test_results['avg_R@1']:.3f} |
498
+ | R@5 | {test_results['g2t_R@5']:.3f} | {test_results['t2g_R@5']:.3f} | {test_results['avg_R@5']:.3f} |
499
+ | R@10 | {test_results['g2t_R@10']:.3f} | {test_results['t2g_R@10']:.3f} | {test_results['avg_R@10']:.3f} |
500
+ | MRR | {test_results['g2t_MRR']:.3f} | {test_results['t2g_MRR']:.3f} | {test_results['avg_MRR']:.3f} |
501
+
502
+ ## Usage
503
+
504
+ ```python
505
+ import torch
506
+ from gsfm import GSFM, Vocab
507
+ from sentence_transformers import SentenceTransformer
508
+ from huggingface_hub import hf_hub_download
509
+
510
+ # Load gene encoder + vocab
511
+ gene_encoder = GSFM.from_pretrained("maayanlab/gsfm-rummagene")
512
+ vocab = Vocab.from_pretrained("maayanlab/gsfm-rummagene")
513
+ gene_encoder.eval()
514
+
515
+ # Load text encoder
516
+ text_encoder = SentenceTransformer("FremyCompany/BioLORD-2023")
517
+
518
+ # Load GeneSetCLIP projection heads
519
+ clip_path = hf_hub_download("AliSaadatV/GeneSetCLIP", "clip_model.pt")
520
+ config_path = hf_hub_download("AliSaadatV/GeneSetCLIP", "config.json")
521
+
522
+ import json
523
+ with open(config_path) as f:
524
+ cfg = json.load(f)
525
+
526
+ # Reconstruct model (small — just projection heads)
527
+ import torch.nn as nn, torch.nn.functional as F
528
+
529
+ class ProjectionHead(nn.Module):
530
+ def __init__(self, input_dim, hidden_dim, output_dim, dropout=0.1):
531
+ super().__init__()
532
+ self.net = nn.Sequential(nn.Linear(input_dim, hidden_dim), nn.GELU(),
533
+ nn.Dropout(dropout), nn.Linear(hidden_dim, output_dim),
534
+ nn.LayerNorm(output_dim))
535
+ def forward(self, x): return self.net(x)
536
+
537
+ class GeneSetCLIP(nn.Module):
538
+ def __init__(self):
539
+ super().__init__()
540
+ self.log_temperature = nn.Parameter(torch.zeros(1))
541
+ self.text_proj = ProjectionHead(768, 512, 256, 0.1)
542
+ self.gene_proj = ProjectionHead(256, 256, 256, 0.1)
543
+
544
+ clip_model = GeneSetCLIP()
545
+ clip_model.load_state_dict(torch.load(clip_path, map_location="cpu", weights_only=True))
546
+ clip_model.eval()
547
+
548
+ # Encode a gene set
549
+ genes = ["TP53", "BRCA1", "EGFR", "MYC", "KRAS"]
550
+ gene_ids = torch.tensor([vocab(genes)])
551
+ with torch.no_grad():
552
+ gene_emb = gene_encoder.encode(gene_ids)
553
+ z_gene = F.normalize(clip_model.gene_proj(gene_emb), dim=-1)
554
+
555
+ # Encode text
556
+ text_emb = text_encoder.encode(["Tumor suppressor genes involved in cancer"],
557
+ convert_to_tensor=True)
558
+ with torch.no_grad():
559
+ z_text = F.normalize(clip_model.text_proj(text_emb), dim=-1)
560
+
561
+ # Similarity
562
+ print(f"Similarity: {{(z_gene @ z_text.T).item():.3f}}")
563
+ ```
564
+ """
565
+ with open(os.path.join(upload_dir, "README.md"), "w") as f:
566
+ f.write(readme)
567
+
568
+ api.upload_folder(folder_path=upload_dir, repo_id=config.hub_model_id,
569
+ commit_message="Upload GeneSetCLIP trained model")
570
+ print(f" Pushed to https://huggingface.co/{config.hub_model_id}")
571
+ print("\nDone!")
572
+
573
+
574
+ if __name__ == "__main__":
575
+ config = Config()
576
+ train(config)