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15.5 kB
| import argparse | |
| import json | |
| import os | |
| import pickle | |
| import random | |
| import scanpy as sc | |
| import torch | |
| import torch.nn.functional as F | |
| import yaml | |
| from sklearn.metrics import accuracy_score | |
| from sklearn.metrics import f1_score | |
| from torch.optim.lr_scheduler import LambdaLR | |
| from torch.utils.data import DataLoader | |
| from src.data.dataset_ds import DatasetMultiPad | |
| from src.models.chromfd_mixer import PretrainModelMambaLM | |
| from src.utils.model_utils import ModelUtils | |
| from src.utils.tb_utils import setup_logging | |
| def warmup_lambda(current_step, warmup_steps=1000): | |
| if current_step < warmup_steps: | |
| return float(current_step) / float(max(1, warmup_steps)) | |
| return 1.0 | |
| def load_data(file_path): | |
| if file_path.endswith('.h5ad'): | |
| print(f"Reading h5ad file from {file_path}") | |
| adata = sc.read_h5ad(file_path) | |
| return adata | |
| else: | |
| raise ValueError("Unsupported file format. Please provide a .h5ad file.") | |
| def init_weight(m): | |
| if isinstance(m, torch.nn.Linear): | |
| torch.nn.init.xavier_normal_(m.weight) | |
| torch.nn.init.zeros_(m.bias) | |
| class FocalLoss(torch.nn.Module): | |
| """ | |
| Focal Loss as described in https://arxiv.org/abs/1708.02002 | |
| """ | |
| def __init__(self, alpha=1, gamma=2, reduction='mean'): | |
| super(FocalLoss, self).__init__() | |
| self.alpha = alpha # Balance factor | |
| self.gamma = gamma # Modulating factor | |
| self.reduction = reduction # Reduction method: 'mean', 'sum', 'none' | |
| def forward(self, logits, targets): | |
| ce_loss = F.cross_entropy(logits, targets, reduction='none') | |
| pt = torch.exp(-ce_loss) # Probabilities of the predicted classes | |
| focal_loss = self.alpha * (1 - pt) ** self.gamma * ce_loss | |
| if self.reduction == 'mean': | |
| return focal_loss.mean() | |
| elif self.reduction == 'sum': | |
| return focal_loss.sum() | |
| else: | |
| return focal_loss | |
| class FinetuneModelMambaCellType(PretrainModelMambaLM): | |
| def __init__(self, **kwargs): | |
| super().__init__(**kwargs) | |
| max_length = self.model_args["max_length"] | |
| self.post_backbone_dropout = torch.nn.Dropout(p=0.3) | |
| self.feature_projection = torch.nn.Sequential( | |
| torch.nn.Linear(self.model_args["embedding_dim"], 256), | |
| torch.nn.GELU(), | |
| torch.nn.Dropout(p=0.3), | |
| torch.nn.Linear(256, 1), | |
| torch.nn.GELU() | |
| ) | |
| self.feature_projection.apply(init_weight) | |
| in_feature = max_length | |
| self.ft_cell_type_projection = torch.nn.Sequential( | |
| torch.nn.Linear(in_feature, 1024), | |
| torch.nn.GELU(), | |
| torch.nn.Dropout(p=0.3), | |
| torch.nn.Linear(1024, 512), | |
| torch.nn.GELU(), | |
| torch.nn.Dropout(p=0.3), | |
| torch.nn.Linear(512, 128), | |
| torch.nn.GELU(), | |
| torch.nn.Dropout(p=0.3), | |
| torch.nn.Linear(128, self.model_args["cell_type_num"]) | |
| ) | |
| self.ft_cell_type_projection.apply(init_weight) | |
| for name, param in self.mask_token_prediction.named_parameters(): | |
| param.requires_grad = False | |
| def forward(self, value, chromosome, hg38_start, hg38_end, **kwargs): | |
| x = self.embedding(value, chromosome.long(), hg38_start.long(), hg38_end.long()) | |
| x = self.backbone(x) | |
| x = self.feature_projection(x) | |
| x = torch.squeeze(x, dim=-1) | |
| x = self.post_backbone_dropout(x) | |
| x_cell_type_prediction = self.ft_cell_type_projection(x) | |
| return x_cell_type_prediction | |
| def evaluate_finetune_model(model, val_dataloader, criterion, device): | |
| model.eval() | |
| eval_loss = 0 | |
| accuracy = 0 | |
| data_shape = 0 | |
| eval_steps = 0 | |
| eval_f1_score = 0 | |
| cell_type_label_list = [] | |
| cell_type_pred_list = [] | |
| with torch.no_grad(): | |
| for val_batch in val_dataloader: | |
| value, chromosome, pos_start, pos_end, cell_type = val_batch | |
| value = value.to(device) | |
| chromosome = chromosome.to(device) | |
| cell_type_gpu = cell_type.to(device) | |
| pos_start = pos_start.to(device) | |
| pos_end = pos_end.to(device) | |
| cell_type_output = model(value, chromosome, pos_start, pos_end) | |
| tmp_loss_cell_type_prediction = criterion(cell_type_output, cell_type_gpu) | |
| cell_type_pred = torch.argmax(cell_type_output, dim=-1) | |
| cell_type_label_list.extend(cell_type.detach().cpu().numpy().tolist()) | |
| cell_type_pred_list.extend(cell_type_pred.detach().cpu().numpy().tolist()) | |
| tmp_f1_score = f1_score(cell_type, cell_type_pred.cpu().numpy(), average='macro') | |
| eval_f1_score += tmp_f1_score | |
| accuracy += torch.sum(cell_type_pred == cell_type_gpu).item() | |
| data_shape += cell_type.size(0) | |
| eval_loss += tmp_loss_cell_type_prediction.item() | |
| eval_steps += 1 | |
| eval_loss = eval_loss / eval_steps | |
| eval_loss_tensor = torch.tensor(eval_loss).to(device) | |
| eval_loss = eval_loss_tensor.item() | |
| eval_f1_score = f1_score(cell_type_label_list, cell_type_pred_list, average='macro') | |
| eval_f1_score_tensor = torch.tensor(eval_f1_score).to(device) | |
| eval_f1_score = eval_f1_score_tensor.item() | |
| accuracy = accuracy_score(cell_type_label_list, cell_type_pred_list) | |
| accuracy_tensor = torch.tensor(accuracy).to(device) | |
| accuracy = accuracy_tensor.item() | |
| return eval_loss, eval_f1_score, accuracy, cell_type_label_list, cell_type_pred_list | |
| def cell_type_finetune( | |
| model, | |
| finetune_args, | |
| train_dataloader, | |
| val_dataloader, | |
| test_dataloader, | |
| optimizer, | |
| lr_scheduler, | |
| device, | |
| logger | |
| ): | |
| model = model.to(device) | |
| cell_type_criterion = FocalLoss(alpha=1, gamma=2, reduction='mean') | |
| step = 0 | |
| best_f1_score = 0.0 | |
| for eph in range(finetune_args.get("epoch")): | |
| for batch in train_dataloader: | |
| model.train() | |
| value, chromosome, pos_start, pos_end, cell_type = batch | |
| value = value.to(device) | |
| chromosome = chromosome.to(device) | |
| pos_start = pos_start.to(device) | |
| pos_end = pos_end.to(device) | |
| cell_type = cell_type.to(device) | |
| cell_type_output = model(value, chromosome, pos_start, pos_end) | |
| # Compute Focal Loss | |
| loss_cell_type_prediction = cell_type_criterion(cell_type_output, cell_type) | |
| loss_cell_type_prediction.backward() | |
| optimizer.step() | |
| optimizer.zero_grad() | |
| lr_scheduler.step() | |
| if step % finetune_args.get("loss_evaluate", 10) == 0: | |
| accuracy = torch.sum(torch.argmax(cell_type_output, dim=-1) == cell_type).item() / cell_type.size(0) | |
| logger.info( | |
| f"[Train] loss at epoch {eph} step {step}: {loss_cell_type_prediction.item()}, " | |
| f"accuracy: {accuracy:.4f}, lr: {optimizer.param_groups[0]['lr']}" | |
| ) | |
| if step % finetune_args.get("val_evaluate", 10) == 0: | |
| eval_loss, eval_f1_score, eval_accuracy, eval_cell_type_label_list, eval_cell_type_pred_list = \ | |
| evaluate_finetune_model(model, val_dataloader, cell_type_criterion, device) | |
| test_loss, test_f1_score, test_accuracy, eval_cell_type_label_list, eval_cell_type_pred_list = \ | |
| evaluate_finetune_model(model, test_dataloader, cell_type_criterion, device) | |
| logger.info( | |
| f"[Evaluate] loss at epoch {eph} step {step}: {eval_loss}, " | |
| f"cell type accuracy: {eval_accuracy:.4f}, f1 score: {eval_f1_score:.4f}, " | |
| f"lr: {optimizer.param_groups[0]['lr']:.6f}" | |
| ) | |
| logger.info( | |
| f"[Test] loss at epoch {eph} step {step}: {test_loss}, " | |
| f"cell type accuracy: {test_accuracy:.4f}, f1 score: {test_f1_score:.4f}, " | |
| f"lr: {optimizer.param_groups[0]['lr']:.6f}" | |
| ) | |
| if eval_f1_score > best_f1_score: | |
| best_f1_score = eval_f1_score | |
| with open(os.path.join( | |
| finetune_args["log_path"], f"cell_type_label_pred.pkl"), "wb") as f: | |
| pickle.dump((eval_cell_type_label_list, eval_cell_type_pred_list), f) | |
| logger.info( | |
| f"[Evaluate] best validation f1_score: {best_f1_score:.4f} at epoch {eph} step {step}, " | |
| f"test accuracy: {test_accuracy:.4f}, f1_score: {test_f1_score:.4f}" | |
| ) | |
| torch.save(model.state_dict(), os.path.join(finetune_args["log_path"], "best_model.pt")) | |
| step += 1 | |
| torch.save(model.state_dict(), os.path.join(finetune_args["log_path"], f"epoch_{eph}.pt")) | |
| def main_finetune(): | |
| parser = argparse.ArgumentParser() | |
| parser.add_argument("--local_rank", type=int, help='local rank passed from distributed launcher', default=0) | |
| parser.add_argument("--batch_size", type=int, default=16, help="batch size for training") | |
| parser.add_argument("--learning_rate", type=float, required=True, help="learning rate for finetune") | |
| parser.add_argument("--pretrain_checkpoint_path", type=str, required=True, help="path to pretrain checkpoint") | |
| parser.add_argument("--pretrain_model_file", type=str, required=True, help="file name of pre-trained model") | |
| parser.add_argument('--pretrain_config_file', type=str, required=True, help='file name of pre-trained config') | |
| parser.add_argument("--cell_type_col", type=str, required=True, help="cell type column name") | |
| parser.add_argument("--epoch", type=int, required=True, help="epoch for training") | |
| parser.add_argument("--train_file_path", type=str, required=True, help="train file path") | |
| parser.add_argument("--test_file_path", type=str, required=True, help="validation file path") | |
| parser.add_argument("--log_path", type=str, required=True, help="log path") | |
| parser.add_argument("--load_pretrain_ckpt", action="store_true", default=True, help="load pre-trained model") | |
| args = parser.parse_args() | |
| with open(os.path.join(args.pretrain_checkpoint_path, args.pretrain_config_file), 'r') as file: | |
| pretrain_config = yaml.safe_load(file) | |
| device = torch.device(f"cuda:{args.local_rank}" if torch.cuda.is_available() else "cpu") | |
| torch.cuda.set_device(device) | |
| pretrain_data_args = pretrain_config["data_args"] | |
| pretrain_model_args = pretrain_config["model_args"] | |
| log_path = args.log_path | |
| chromosome_vocab = ModelUtils.get_chromosome_vocab( | |
| os.path.join(args.pretrain_checkpoint_path, "chromosome_vocab.yaml") | |
| ) | |
| pretrain_data_args["chromosome_vocab"] = chromosome_vocab | |
| adata_train_val = load_data(args.train_file_path) | |
| adata_test = load_data(args.test_file_path) | |
| adata_train_val.obs["tag"] = "train" | |
| adata_test.obs["tag"] = "test" | |
| adata_concat = sc.AnnData.concatenate(adata_train_val, adata_test) | |
| adata_train_val = adata_concat[adata_concat.obs["tag"] == "train"] | |
| adata_test = adata_concat[adata_concat.obs["tag"] == "test"] | |
| max_length = adata_concat.shape[1] | |
| cell_type = list(set(adata_train_val.obs[args.cell_type_col].unique().tolist() + adata_test.obs[ | |
| args.cell_type_col].unique().tolist())) | |
| cell_type_map = {cell_type: idx for idx, cell_type in enumerate(sorted(cell_type))} | |
| if not os.path.exists(log_path): | |
| os.mkdir(log_path) | |
| os.system(f"cp {os.path.join(args.pretrain_checkpoint_path, args.pretrain_config_file)} {log_path}") | |
| os.system(f"cp {os.path.join(args.pretrain_checkpoint_path, 'chromosome_vocab.yaml')} {log_path}") | |
| log_file_path = os.path.join(log_path, "finetune.log") | |
| finetune_logger = setup_logging(log_file_path) | |
| finetune_logger.info('PretrainLogger is configured and ready.') | |
| finetune_logger.info(f"args from parser: {args}") | |
| finetune_logger.info(f"max length for cell type finetune: {max_length}") | |
| with open(os.path.join(log_path, "cell_type_map.json"), "w") as f: | |
| json.dump(cell_type_map, f) | |
| pretrain_data_args['cell_type_map'] = cell_type_map | |
| pretrain_model_args["cell_type_num"] = len(cell_type_map) | |
| pretrain_data_args['cell_type_col'] = args.cell_type_col | |
| pretrain_data_args["feature_num"] = adata_train_val.shape[1] | |
| pretrain_model_args["feature_num"] = adata_train_val.shape[1] | |
| pretrain_model_args["batch_size"] = args.batch_size | |
| pretrain_data_args["max_length"] = max_length | |
| pretrain_model_args["max_length"] = max_length | |
| pretrain_model_args["device"] = device | |
| pretrain_model_args["mask_ratio"] = 0.0 | |
| pretrain_data_args["return_batch_label"] = False | |
| idx_list = [i for i in range(adata_train_val.X.shape[0])] | |
| random.shuffle(idx_list) | |
| split_idx = int(len(idx_list) * 0.9) | |
| train_idx = idx_list[:split_idx] | |
| val_idx = idx_list[split_idx:] | |
| adata_train = adata_train_val[train_idx] | |
| adata_val = adata_train_val[val_idx] | |
| train_dataset = DatasetMultiPad(*[adata_train], **pretrain_data_args) | |
| val_dataset = DatasetMultiPad(*[adata_val], **pretrain_data_args) | |
| test_dataset = DatasetMultiPad(*[adata_test], **pretrain_data_args) | |
| # Print dataset lengths | |
| print(f"Train Dataset Length: {len(train_dataset)}") | |
| print(f"Validation Dataset Length: {len(val_dataset)}") | |
| print(f"Test Dataset Length: {len(test_dataset)}") | |
| train_dataloader = DataLoader( | |
| train_dataset, batch_size=args.batch_size, shuffle=True, pin_memory=True | |
| ) | |
| val_dataloader = DataLoader( | |
| val_dataset, batch_size=args.batch_size, shuffle=False, pin_memory=True | |
| ) | |
| test_dataloader = DataLoader( | |
| test_dataset, batch_size=args.batch_size, shuffle=False, pin_memory=True | |
| ) | |
| model = FinetuneModelMambaCellType(**pretrain_model_args) | |
| model = model.to(device) | |
| finetune_logger.info(f'Model parameters: {model}') | |
| optimizer_params = { | |
| "lr": args.learning_rate, | |
| "betas": (0.8, 0.999), | |
| "eps": 1e-8, | |
| "weight_decay": 1e-6 | |
| } | |
| optimizer = torch.optim.AdamW(model.parameters(), **optimizer_params) | |
| lr_scheduler = LambdaLR(optimizer, lr_lambda=lambda step: warmup_lambda(step, 200)) | |
| if args.load_pretrain_ckpt: | |
| state_dict = torch.load(str(os.path.join(args.pretrain_checkpoint_path, args.pretrain_model_file))) | |
| missing_keys, unexpected_keys = model.load_state_dict(state_dict['module'], strict=False) | |
| if missing_keys: | |
| print("Missing keys (not found in checkpoint):") | |
| for key in missing_keys: | |
| print(f" {key}") | |
| if unexpected_keys: | |
| print("Unexpected keys (found in checkpoint but not in model):") | |
| for key in unexpected_keys: | |
| print(f" {key}") | |
| finetune_config = { | |
| "pretrain_checkpoint_path": args.pretrain_checkpoint_path, | |
| "pretrain_model_name": args.pretrain_model_file, | |
| "pretrain_config_file": args.pretrain_config_file, | |
| "loss_evaluate": 20, | |
| "val_evaluate": 20, | |
| "log_path": log_path, | |
| "epoch": args.epoch, | |
| } | |
| cell_type_finetune( | |
| model, | |
| finetune_config, | |
| train_dataloader, | |
| val_dataloader, | |
| test_dataloader, | |
| optimizer, | |
| lr_scheduler, | |
| device, | |
| finetune_logger | |
| ) | |
| if __name__ == '__main__': | |
| main_finetune() | |