""" We use the FastPLM implementation of ESMC. """ 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 esm_plusplus.modeling_esm_plusplus import ( ESMplusplusModel, ESMplusplusForMaskedLM, ESMplusplusForSequenceClassification, ESMplusplusForTokenClassification, ) from .base_tokenizer import BaseSequenceTokenizer from .esmc_utils import EsmSequenceTokenizer presets = { 'ESMC-300': 'Synthyra/ESMplusplus_small', 'ESMC-600': 'Synthyra/ESMplusplus_large', } class ESMTokenizerWrapper(BaseSequenceTokenizer): def __init__(self, tokenizer: EsmSequenceTokenizer): 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 ESMplusplusForEmbedding(nn.Module): def __init__(self, model_path: str, dtype: torch.dtype = None): super().__init__() self.esm = ESMplusplusModel.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_esmc_tokenizer(preset: str, model_path: str = None): tokenizer = EsmSequenceTokenizer() return ESMTokenizerWrapper(tokenizer) def build_esmc_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 = ESMplusplusForMaskedLM.from_pretrained(path, dtype=dtype).eval() else: model = ESMplusplusForEmbedding(path, dtype=dtype).eval() tokenizer = get_esmc_tokenizer(preset) return model, tokenizer def get_esmc_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 = ESMplusplusModel.from_pretrained(model_path, dtype=dtype).eval() else: if tokenwise: model = ESMplusplusForTokenClassification.from_pretrained(model_path, num_labels=num_labels, dtype=dtype).eval() else: model = ESMplusplusForSequenceClassification.from_pretrained(model_path, num_labels=num_labels, dtype=dtype).eval() tokenizer = get_esmc_tokenizer(preset) return model, tokenizer if __name__ == '__main__': # py -m src.protify.base_models.esmc model, tokenizer = build_esmc_model('ESMC-300') print(model) print(tokenizer) print(tokenizer('MEKVQYLTRSAIRRASTIEMPQQARQKLQNLFINFCLILICBBOLLICIIVMLL'))