import torch import torch.nn as nn import numpy as np class PretrainingPDeepPP: def __init__(self, embedding_dim=1280, target_length=33, esm_ratio=None, device=None): """ 初始化 PretrainingPDeepPP 类。 Args: embedding_dim: 嵌入维度大小。 target_length: 目标序列长度。 esm_ratio: ESM 表征与嵌入表示的权重比例(由外部赋值)。 device: 设备信息。 """ self.embedding_dim = embedding_dim self.target_length = target_length self.esm_ratio = esm_ratio # 仅存储 esm_ratio,不赋默认值 self.device = device or torch.device("cuda" if torch.cuda.is_available() else "cpu") def extract_esm_representations(self, sequences, esm_model, batch_converter, batch_size=32): """ 提取 ESM 表征,并直接返回形状为 (batch_size, target_length, embedding_dim) 的结果。 """ sequence_representations = [] print("Sequences to process:", sequences) print("Batch size:", batch_size) # 为每个序列添加一个“伪标签”以满足 batch_converter 要求 labeled_sequences = [(None, seq) for seq in sequences] for i in range(0, len(labeled_sequences), batch_size): batch = labeled_sequences[i:i + batch_size] if len(batch) == 0: continue # 调用 batch_converter 将序列转换为 batch_tokens _, batch_strs, batch_tokens = batch_converter(batch) batch_tokens = batch_tokens.to(self.device) # 使用 ESM 模型提取表示 with torch.no_grad(): results = esm_model(batch_tokens, repr_layers=[33], return_contacts=False) # 提取每个序列的表示 for token_repr in results["representations"][33]: # 获取第 33 层的表示 sequence_representations.append(token_repr[:self.target_length]) if len(sequence_representations) == 0: raise ValueError("No ESM representations were generated. Check your input sequences and batch processing logic.") # 将所有序列的表示堆叠起来,形状为 (batch_size, 33, 1280) return torch.stack(sequence_representations) def pad_sequences(self, sequences, max_len=None, pad_value=0): if max_len is None: max_len = max(len(seq) for seq in sequences) padded_sequences = torch.zeros((len(sequences), max_len), dtype=torch.long) for i, seq in enumerate(sequences): padded_sequences[i, :len(seq)] = torch.tensor(seq) return padded_sequences def seq_to_indices(self, seq, vocab_dict): return [vocab_dict.get(char, 0) for char in seq] def create_embeddings(self, sequences, vocab, esm_model, esm_alphabet, batch_size=16): """ 创建嵌入向量,使用类的 esm_ratio 属性动态控制权重分配。 Args: sequences: 输入序列列表。 vocab: 字符词汇表。 esm_model: 预训练的 ESM 模型。 esm_alphabet: ESM 模型的字母表。 batch_size: 批量大小。 Returns: 结合 ESM 表征与嵌入表示的嵌入结果。 """ if self.esm_ratio is None: raise ValueError("esm_ratio is not set. Please assign a value before creating embeddings.") # 构建词汇表字典 vocab_dict = {char: i for i, char in enumerate(vocab)} # 将序列转为索引 indices = [self.seq_to_indices(seq, vocab_dict) for seq in sequences] indices_padded = self.pad_sequences(indices, max_len=self.target_length) # 定义嵌入模型 class EmbeddingPretrainedModel(nn.Module): def __init__(self, vocab_size, embedding_dim, max_len): super(EmbeddingPretrainedModel, self).__init__() self.embedding = nn.Embedding(vocab_size, embedding_dim) self.fc = nn.Linear(embedding_dim, embedding_dim) def forward(self, x): x = self.embedding(x) x = self.fc(x) return x embedding_model = EmbeddingPretrainedModel(len(vocab), self.embedding_dim, self.target_length).to(self.device) # 提取 ESM 表示 esm_representations = self.extract_esm_representations( sequences, esm_model, esm_alphabet.get_batch_converter(), batch_size=batch_size ) # 获取嵌入表示 with torch.no_grad(): embedding_output = embedding_model(indices_padded.to(self.device)) # 合并 ESM 和嵌入表示,动态使用 esm_ratio combined_representations = self.esm_ratio * esm_representations + (1 - self.esm_ratio) * embedding_output return combined_representations