import torch from transformers import T5EncoderModel, T5Tokenizer import re, argparse import numpy as np from tqdm import tqdm import gc def getT5(fasta_file,output_path_raw,gpu): # fasta_file = '../datasets/DNA_train_573.fa' # output_path_raw = './T5raw/' # output_path_new = './T5norm/' # gpu = '0' ID_list = [] seq_list = [] with open(fasta_file, "r") as f: lines = f.readlines() for line in lines: if line[0] == ">": ID_list.append(line[1:-1]) elif line[0] != "0" and line[0] != "1": seq_list.append(" ".join(list(line.strip()))) model_path = "./pretrained_model/Rostlab/prot_t5_xl_uniref50" # Load the vocabulary and ProtT5-XL-UniRef50 Model tokenizer = T5Tokenizer.from_pretrained(model_path, do_lower_case=False) model = T5EncoderModel.from_pretrained(model_path) gc.collect() # Load the model into the GPU if avilabile and switch to inference mode device = torch.device('cuda:' + gpu if torch.cuda.is_available() and gpu else 'cpu') model = model.to(device) model = model.eval() batch_size = 1 for i in tqdm(range(0, len(ID_list), batch_size)): if i + batch_size <= len(ID_list): batch_ID_list = ID_list[i:i + batch_size] batch_seq_list = seq_list[i:i + batch_size] else: batch_ID_list = ID_list[i:] batch_seq_list = seq_list[i:] # Create or load sequences and map rarely occured amino acids (U,Z,O,B) to (X) batch_seq_list = [re.sub(r"[UZOB]", "X", sequence) for sequence in batch_seq_list] # Tokenize, encode sequences and load it into the GPU if possibile ids = tokenizer.batch_encode_plus(batch_seq_list, add_special_tokens=True, padding=True) input_ids = torch.tensor(ids['input_ids']).to(device) attention_mask = torch.tensor(ids['attention_mask']).to(device) # Extracting sequences' features and load it into the CPU if needed with torch.no_grad(): embedding = model(input_ids=input_ids,attention_mask=attention_mask) embedding = embedding.last_hidden_state.cpu().numpy() # Remove padding (\) and special tokens (\) that is added by ProtT5-XL-UniRef50 model for seq_num in range(len(embedding)): seq_len = (attention_mask[seq_num] == 1).sum() seq_emd = embedding[seq_num][:seq_len-1] np.save(output_path_raw + batch_ID_list[seq_num], seq_emd) if __name__ == '__main__': fasta_file = '../datasets/DNA_train_573.fa' output_path_raw = './T5raw/' output_path_new = './T5norm/' gpu = '0' getT5(fasta_file, output_path_raw, output_path_new, gpu)