import torch import torch.nn as nn import re from typing import Optional, Union, List, Dict from transformers import ( BertModel, BertTokenizer, BertForSequenceClassification, BertForTokenClassification, BertForMaskedLM, ) from .base_tokenizer import BaseSequenceTokenizer presets = { 'ProtBert': 'Rostlab/prot_bert', 'ProtBert-BFD': 'Rostlab/prot_bert_bfd', } class BERTTokenizerWrapper(BaseSequenceTokenizer): def __init__(self, tokenizer: BertTokenizer): super().__init__(tokenizer) def __call__(self, sequences: Union[str, List[str]], **kwargs) -> Dict[str, torch.Tensor]: if isinstance(sequences, str): sequences = [sequences] kwargs.setdefault('return_tensors', 'pt') kwargs.setdefault('padding', 'longest') kwargs.setdefault('add_special_tokens', True) sequences = [re.sub(r"[UZOB]", "X", seq) for seq in sequences] sequences = [' '.join(seq) for seq in sequences] tokenized = self.tokenizer(sequences, **kwargs) return tokenized class ProtBertForEmbedding(nn.Module): def __init__(self, model_path: str, dtype: torch.dtype = None): super().__init__() self.plm = BertModel.from_pretrained(model_path, dtype=dtype, attn_implementation="sdpa") def forward( self, input_ids: torch.Tensor, attention_mask: Optional[torch.Tensor] = None, output_attentions: Optional[bool] = None, output_hidden_states: Optional[bool] = False, **kwargs, ) -> torch.Tensor: if output_attentions: out = self.plm(input_ids, attention_mask=attention_mask, output_attentions=output_attentions) return out.last_hidden_state, out.attentions else: return self.plm(input_ids, attention_mask=attention_mask).last_hidden_state def get_protbert_tokenizer(preset: str, model_path: str = None): return BERTTokenizerWrapper(BertTokenizer.from_pretrained('Rostlab/prot_bert')) def build_protbert_model(preset: str, masked_lm: bool = False, dtype: torch.dtype = None, model_path: str = None, **kwargs): model_path = model_path or presets[preset] if masked_lm: model = BertForMaskedLM.from_pretrained(model_path, dtype=dtype, attn_implementation="sdpa").eval() else: model = ProtBertForEmbedding(model_path, dtype=dtype).eval() tokenizer = get_protbert_tokenizer(preset) return model, tokenizer def get_protbert_for_training(preset: str, tokenwise: bool = False, num_labels: int = None, hybrid: bool = False, dtype: torch.dtype = None, model_path: str = None): model_path = model_path or presets[preset] if hybrid: model = BertModel.from_pretrained(model_path, dtype=dtype).eval() else: if tokenwise: model = BertForTokenClassification.from_pretrained(model_path, num_labels=num_labels, dtype=dtype).eval() else: model = BertForSequenceClassification.from_pretrained(model_path, num_labels=num_labels, dtype=dtype).eval() tokenizer = get_protbert_tokenizer(preset) return model, tokenizer if __name__ == '__main__': # py -m src.protify.base_models.protbert model, tokenizer = build_protbert_model('ProtBert') print(model) print(tokenizer) print(tokenizer('MEKVQYLTRSAIRRASTIEMPQQARQKLQNLFINFCLILICBBOLLICIIVMLL'))