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embedding_mixin.py

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+import os
+import networkx as nx
+import numpy as np
+import torch
+from tqdm.auto import tqdm
+from typing import Callable, List, Optional
+from torch.utils.data import DataLoader
+from torch.utils.data import Dataset as TorchDataset
+from transformers import PreTrainedTokenizerBase
+
+
+class Pooler:
+    def __init__(self, pooling_types: List[str]):
+        self.pooling_types = pooling_types
+        self.pooling_options = {
+            'mean': self.mean_pooling,
+            'max': self.max_pooling,
+            'norm': self.norm_pooling,
+            'median': self.median_pooling,
+            'std': self.std_pooling,
+            'var': self.var_pooling,
+            'cls': self.cls_pooling,
+            'parti': self._pool_parti,
+        }
+
+    def _create_pooled_matrices_across_layers(self, attentions: torch.Tensor) -> torch.Tensor:
+        maxed_attentions = torch.max(attentions, dim=1)[0]
+        return maxed_attentions
+
+    def _page_rank(self, attention_matrix, personalization=None, nstart=None, prune_type="top_k_outdegree"):
+        # Run PageRank on the attention matrix converted to a graph.
+        # Raises exceptions if the graph doesn't match the token sequence or has no edges.
+        # Returns the PageRank scores for each token node.
+        G = self._convert_to_graph(attention_matrix)
+        if G.number_of_nodes() != attention_matrix.shape[0]:
+            raise Exception(
+                f"The number of nodes in the graph should be equal to the number of tokens in sequence! You have {G.number_of_nodes()} nodes for {attention_matrix.shape[0]} tokens.")
+        if G.number_of_edges() == 0:
+            raise Exception(f"You don't seem to have any attention edges left in the graph.")
+
+        return nx.pagerank(G, alpha=0.85, tol=1e-06, weight='weight', personalization=personalization, nstart=nstart, max_iter=100)
+
+    def _convert_to_graph(self, matrix):
+        # Convert a matrix (e.g., attention scores) to a directed graph using networkx.
+        # Each element in the matrix represents a directed edge with a weight.
+        G = nx.from_numpy_array(matrix, create_using=nx.DiGraph)
+        return G
+
+    def _calculate_importance_weights(self, dict_importance, attention_mask: Optional[torch.Tensor] = None):
+        # Remove keys where attention_mask is 0
+        if attention_mask is not None:
+            for k in list(dict_importance.keys()):
+                if attention_mask[k] == 0:
+                    del dict_importance[k]
+
+        #dict_importance[0] # remove cls
+        #dict_importance[-1] # remove eos
+        total = sum(dict_importance.values())
+        return np.array([v / total for _, v in dict_importance.items()])
+
+    def _pool_parti(self, emb: torch.Tensor, attentions: torch.Tensor, attention_mask: Optional[torch.Tensor] = None): # (b, L, d) -> (b, d)
+        maxed_attentions = self._create_pooled_matrices_across_layers(attentions).numpy()
+        # emb is (b, L, d), maxed_attentions is (b, L, L)
+        emb_pooled = []
+        for e, a, mask in zip(emb, maxed_attentions, attention_mask):
+            dict_importance = self._page_rank(a)
+            importance_weights = self._calculate_importance_weights(dict_importance, mask)
+            num_tokens = int(mask.sum().item())
+            emb_pooled.append(np.average(e[:num_tokens], weights=importance_weights, axis=0))
+        pooled = torch.tensor(np.array(emb_pooled))
+        return pooled
+
+    def mean_pooling(self, emb: torch.Tensor, attention_mask: Optional[torch.Tensor] = None, **kwargs): # (b, L, d) -> (b, d)
+        if attention_mask is None:
+            return emb.mean(dim=1)
+        else:
+            attention_mask = attention_mask.unsqueeze(-1)
+            return (emb * attention_mask).sum(dim=1) / attention_mask.sum(dim=1)
+
+    def max_pooling(self, emb: torch.Tensor, attention_mask: Optional[torch.Tensor] = None, **kwargs): # (b, L, d) -> (b, d)
+        if attention_mask is None:
+            return emb.max(dim=1).values
+        else:
+            attention_mask = attention_mask.unsqueeze(-1)
+            return (emb * attention_mask).max(dim=1).values
+
+    def norm_pooling(self, emb: torch.Tensor, attention_mask: Optional[torch.Tensor] = None, **kwargs): # (b, L, d) -> (b, d)
+        if attention_mask is None:
+            return emb.norm(dim=1, p=2)
+        else:
+            attention_mask = attention_mask.unsqueeze(-1)
+            return (emb * attention_mask).norm(dim=1, p=2)
+
+    def median_pooling(self, emb: torch.Tensor, attention_mask: Optional[torch.Tensor] = None, **kwargs): # (b, L, d) -> (b, d)
+        if attention_mask is None:
+            return emb.median(dim=1).values
+        else:
+            attention_mask = attention_mask.unsqueeze(-1)
+            return (emb * attention_mask).median(dim=1).values
+    
+    def std_pooling(self, emb: torch.Tensor, attention_mask: Optional[torch.Tensor] = None, **kwargs): # (b, L, d) -> (b, d)
+        if attention_mask is None:
+            return emb.std(dim=1)
+        else:
+            # Compute variance correctly over non-masked positions, then take sqrt
+            var = self.var_pooling(emb, attention_mask, **kwargs)
+            return torch.sqrt(var)
+    
+    def var_pooling(self, emb: torch.Tensor, attention_mask: Optional[torch.Tensor] = None, **kwargs): # (b, L, d) -> (b, d)
+        if attention_mask is None:
+            return emb.var(dim=1)
+        else:
+            # Correctly compute variance over only non-masked positions
+            attention_mask = attention_mask.unsqueeze(-1)  # (b, L, 1)
+            # Compute mean over non-masked positions
+            mean = (emb * attention_mask).sum(dim=1) / attention_mask.sum(dim=1)  # (b, d)
+            mean = mean.unsqueeze(1)  # (b, 1, d)
+            # Compute squared differences from mean, only over non-masked positions
+            squared_diff = (emb - mean) ** 2  # (b, L, d)
+            # Sum squared differences over non-masked positions and divide by count
+            var = (squared_diff * attention_mask).sum(dim=1) / attention_mask.sum(dim=1)  # (b, d)
+            return var
+
+    def cls_pooling(self, emb: torch.Tensor, attention_mask: Optional[torch.Tensor] = None, **kwargs): # (b, L, d) -> (b, d)
+        return emb[:, 0, :]
+
+    def __call__(
+            self,
+            emb: torch.Tensor,
+            attention_mask: Optional[torch.Tensor] = None,
+            attentions: Optional[torch.Tensor] = None
+        ): # [mean, max]
+        final_emb = []
+        for pooling_type in self.pooling_types:
+            final_emb.append(self.pooling_options[pooling_type](emb=emb, attention_mask=attention_mask, attentions=attentions)) # (b, d)
+        return torch.cat(final_emb, dim=-1) # (b, n_pooling_types * d)
+
+
+class ProteinDataset(TorchDataset):
+    """Simple dataset for protein sequences."""
+    def __init__(self, sequences: list[str]):
+        self.sequences = sequences
+
+    def __len__(self) -> int:
+        return len(self.sequences)
+
+    def __getitem__(self, idx: int) -> str:
+        return self.sequences[idx]
+
+
+def build_collator(tokenizer: PreTrainedTokenizerBase) -> Callable[[list[str]], dict[str, torch.Tensor]]:
+    def _collate_fn(sequences: list[str]) -> dict[str, torch.Tensor]:
+        return tokenizer(sequences, return_tensors="pt", padding='longest')
+    return _collate_fn
+
+
+class EmbeddingMixin:
+    def _embed(self, input_ids: torch.Tensor, attention_mask: Optional[torch.Tensor] = None) -> torch.Tensor:
+        raise NotImplementedError
+
+    @property
+    def device(self) -> torch.device:
+        """Get the device of the model."""
+        return next(self.parameters()).device
+
+    def _read_sequences_from_db(self, db_path: str) -> set[str]:
+        """Read sequences from SQLite database."""
+        import sqlite3
+        sequences = []
+        with sqlite3.connect(db_path) as conn:
+            c = conn.cursor()
+            c.execute("SELECT sequence FROM embeddings")
+            while True:
+                row = c.fetchone()
+                if row is None:
+                    break
+                sequences.append(row[0])
+        return set(sequences)
+
+    def embed_dataset(
+        self,
+        sequences: List[str],
+        tokenizer: Optional[PreTrainedTokenizerBase] = None,
+        batch_size: int = 2,
+        max_len: int = 512,
+        truncate: bool = True,
+        full_embeddings: bool = False,
+        embed_dtype: torch.dtype = torch.float32,
+        pooling_types: List[str] = ['mean'],
+        num_workers: int = 0,
+        sql: bool = False,
+        save: bool = True,
+        sql_db_path: str = 'embeddings.db',
+        save_path: str = 'embeddings.pth',
+        **kwargs,
+    ) -> Optional[dict[str, torch.Tensor]]:
+        """
+        Embed a dataset of protein sequences.
+
+        Supports two modes:
+        - Tokenizer mode (ESM2/ESM++): provide `tokenizer`, `_embed(input_ids, attention_mask)` is used.
+        - Sequence mode (E1): pass `tokenizer=None`, `_embed(sequences, return_attention_mask=True, **kwargs)` is used.
+        """
+        sequences = list(set([seq[:max_len] if truncate else seq for seq in sequences]))
+        sequences = sorted(sequences, key=len, reverse=True)
+        hidden_size = self.config.hidden_size
+        pooler = Pooler(pooling_types) if not full_embeddings else None
+        tokenizer_mode = tokenizer is not None
+        if tokenizer_mode:
+            collate_fn = build_collator(tokenizer)
+            device = self.device
+        else:
+            collate_fn = None
+            device = None
+
+        def get_embeddings(residue_embeddings: torch.Tensor, attention_mask: Optional[torch.Tensor] = None) -> torch.Tensor:
+            if full_embeddings or residue_embeddings.ndim == 2:
+                return residue_embeddings
+            return pooler(residue_embeddings, attention_mask)
+
+        def iter_batches(to_embed: List[str]):
+            if tokenizer_mode:
+                assert collate_fn is not None
+                assert device is not None
+                dataset = ProteinDataset(to_embed)
+                dataloader = DataLoader(dataset, batch_size=batch_size, num_workers=num_workers, collate_fn=collate_fn, shuffle=False)
+                for i, batch in tqdm(enumerate(dataloader), total=len(dataloader), desc='Embedding batches'):
+                    seqs = to_embed[i * batch_size:(i + 1) * batch_size]
+                    input_ids = batch['input_ids'].to(device)
+                    attention_mask = batch['attention_mask'].to(device)
+                    residue_embeddings = self._embed(input_ids, attention_mask)
+                    yield seqs, residue_embeddings, attention_mask
+            else:
+                for batch_start in tqdm(range(0, len(to_embed), batch_size), desc='Embedding batches'):
+                    seqs = to_embed[batch_start:batch_start + batch_size]
+                    batch_output = self._embed(seqs, return_attention_mask=True, **kwargs)
+                    assert isinstance(batch_output, tuple), "Sequence mode _embed must return (last_hidden_state, attention_mask)."
+                    assert len(batch_output) == 2, "Sequence mode _embed must return exactly two values."
+                    residue_embeddings, attention_mask = batch_output
+                    assert isinstance(attention_mask, torch.Tensor), "Sequence mode _embed must return attention_mask as a torch.Tensor."
+                    yield seqs, residue_embeddings, attention_mask
+
+        if sql:
+            import sqlite3
+            conn = sqlite3.connect(sql_db_path)
+            c = conn.cursor()
+            c.execute('CREATE TABLE IF NOT EXISTS embeddings (sequence text PRIMARY KEY, embedding blob)')
+            already_embedded = self._read_sequences_from_db(sql_db_path)
+            to_embed = [seq for seq in sequences if seq not in already_embedded]
+            print(f"Found {len(already_embedded)} already embedded sequences in {sql_db_path}")
+            print(f"Embedding {len(to_embed)} new sequences")
+            if len(to_embed) > 0:
+                with torch.no_grad():
+                    for i, (seqs, residue_embeddings, attention_mask) in enumerate(iter_batches(to_embed)):
+                        embeddings = get_embeddings(residue_embeddings, attention_mask).float()
+                        for seq, emb, mask in zip(seqs, embeddings, attention_mask):
+                            if full_embeddings:
+                                emb = emb[mask.bool()].reshape(-1, hidden_size)
+                            c.execute("INSERT OR REPLACE INTO embeddings VALUES (?, ?)", (seq, emb.cpu().numpy().tobytes()))
+                        if tokenizer_mode and (i + 1) % 100 == 0:
+                            conn.commit()
+                conn.commit()
+            conn.close()
+            return None
+
+        embeddings_dict = {}
+        if os.path.exists(save_path):
+            embeddings_dict = torch.load(save_path, map_location='cpu', weights_only=True)
+            to_embed = [seq for seq in sequences if seq not in embeddings_dict]
+            print(f"Found {len(embeddings_dict)} already embedded sequences in {save_path}")
+            print(f"Embedding {len(to_embed)} new sequences")
+        else:
+            to_embed = sequences
+            print(f"Embedding {len(to_embed)} new sequences")
+
+        if len(to_embed) > 0:
+            with torch.no_grad():
+                for seqs, residue_embeddings, attention_mask in iter_batches(to_embed):
+                    embeddings = get_embeddings(residue_embeddings, attention_mask).to(embed_dtype)
+                    for seq, emb, mask in zip(seqs, embeddings, attention_mask):
+                        if full_embeddings:
+                            emb = emb[mask.bool()].reshape(-1, hidden_size)
+                        embeddings_dict[seq] = emb.cpu()
+
+        if save:
+            torch.save(embeddings_dict, save_path)
+
+        return embeddings_dict
+
+
+if __name__ == "__main__":
+    # py -m pooler
+    pooler = Pooler(pooling_types=['max', 'parti'])
+    batch_size = 8
+    seq_len = 64
+    hidden_size = 128
+    num_layers = 12
+    emb = torch.randn(batch_size, seq_len, hidden_size)
+    attentions = torch.randn(batch_size, num_layers, seq_len, seq_len)
+    attention_mask = torch.ones(batch_size, seq_len)
+    y = pooler(emb=emb, attention_mask=attention_mask, attentions=attentions)
+    print(y.shape)