""" We use the FastESM2 implementation of ESM2. """ import sys import os import torch import torch.nn as nn from typing import Optional, Union, List, Dict _FASTPLMS = os.path.join(os.path.dirname(os.path.dirname(os.path.abspath(__file__))), 'FastPLMs') if _FASTPLMS not in sys.path: sys.path.insert(0, _FASTPLMS) from esm2.modeling_fastesm import ( FastEsmModel, FastEsmForMaskedLM, FastEsmForSequenceClassification, FastEsmForTokenClassification, ) from transformers import EsmTokenizer from .base_tokenizer import BaseSequenceTokenizer presets = { 'ESM2-8': 'Synthyra/ESM2-8M', 'ESM2-35': 'Synthyra/ESM2-35M', 'ESM2-150': 'Synthyra/ESM2-150M', 'ESM2-650': 'Synthyra/ESM2-650M', 'ESM2-3B': 'Synthyra/ESM2-3B', 'DSM-150': 'GleghornLab/DSM_150', 'DSM-650': 'GleghornLab/DSM_650', 'DSM-PPI': 'Synthyra/DSM_ppi_full', } class ESM2TokenizerWrapper(BaseSequenceTokenizer): def __init__(self, tokenizer: EsmTokenizer): 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) tokenized = self.tokenizer(sequences, **kwargs) return tokenized class FastEsmForEmbedding(nn.Module): def __init__(self, model_path: str, dtype: torch.dtype = None): super().__init__() self.esm = FastEsmModel.from_pretrained(model_path, dtype=dtype) 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.esm(input_ids=input_ids, attention_mask=attention_mask, output_attentions=output_attentions) return out.last_hidden_state, out.attentions else: return self.esm(input_ids=input_ids, attention_mask=attention_mask).last_hidden_state def get_esm2_tokenizer(preset: str, model_path: str = None): return ESM2TokenizerWrapper(EsmTokenizer.from_pretrained('facebook/esm2_t6_8M_UR50D')) def build_esm2_model(preset: str, masked_lm: bool = False, dtype: torch.dtype = None, model_path: str = None, **kwargs): path = model_path or presets[preset] if masked_lm: model = FastEsmForMaskedLM.from_pretrained(path, dtype=dtype).eval() else: model = FastEsmForEmbedding(path, dtype=dtype).eval() tokenizer = get_esm2_tokenizer(preset) return model, tokenizer def get_esm2_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 = FastEsmModel.from_pretrained(model_path, dtype=dtype).eval() else: if tokenwise: model = FastEsmForTokenClassification.from_pretrained(model_path, num_labels=num_labels, dtype=dtype).eval() else: model = FastEsmForSequenceClassification.from_pretrained(model_path, num_labels=num_labels, dtype=dtype).eval() tokenizer = get_esm2_tokenizer(preset) return model, tokenizer if __name__ == '__main__': # py -m src.protify.base_models.esm2 model, tokenizer = build_esm2_model('ESM2-8') print(model) print(tokenizer) print(tokenizer('MEKVQYLTRSAIRRASTIEMPQQARQKLQNLFINFCLILICBBOLLICIIVMLL'))