import gc from tqdm import tqdm import torch from transformers import T5Tokenizer, T5EncoderModel def get_ProtTrans(ID_list, seq_list, Min_protrans, Max_protrans, ProtTrans_path, outpath, gpu): # Load the vocabulary and ProtT5-XL-UniRef50 Model tokenizer = T5Tokenizer.from_pretrained(ProtTrans_path, do_lower_case=False) model = T5EncoderModel.from_pretrained(ProtTrans_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() print("Extracting ProtTrans embeddings...") for i in tqdm(range(len(ID_list))): batch_ID_list = [ID_list[i]] # batch size = 1 batch_seq_list = [" ".join(list(seq_list[i]))] # 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() # 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] seq_emd = (seq_emd - Min_protrans) / (Max_protrans - Min_protrans) # normalization torch.save(seq_emd, outpath + "ProtTrans/" + batch_ID_list[seq_num] + '.tensor')