import torch from torch.utils.data import Dataset import pandas as pd import numpy as np import json import os from Bio import SeqIO from Bio import SeqIO from tqdm import tqdm import scipy.sparse import pickle class ProteinTaxonomyDataset(Dataset): def __init__(self, fasta_path, term_path, species_vector_path, go_vocab_path, max_len=1024, esm_tokenizer=None, go_matrix_path=None, go_mapping_path=None): """ Args: fasta_path: Path to FASTA file. term_path: Path to TSV file with GO annotations (EntryID, term). species_vector_path: Path to TSV file with species vectors (TaxID, [v1,v2...]). go_vocab_path: Path to JSON file with GO term to index mapping. max_len: Max sequence length for tokenizer. esm_tokenizer: HuggingFace tokenizer for ESM. """ self.max_len = max_len self.tokenizer = esm_tokenizer # 1. Load GO Vocab print(f"Loading GO vocab from {go_vocab_path}...") with open(go_vocab_path, 'r') as f: self.go_to_idx = json.load(f) self.num_classes = len(self.go_to_idx) # 1.2 Load Taxonomy Vocabs (to determine embedding sizes) # Expected Ranks for vector: Phylum, Class, Order, Family, Genus, Species, Subspecies self.tax_ranks = ["phylum", "class", "order", "family", "genus", "species", "subspecies"] self.vocab_sizes = [] # Assume vocab files are in species_vector_path parent dir / "vocab" # e.g. .../taxon_embedding/species_vectors.tsv -> .../taxon_embedding/vocab/phylum_vocab.json vector_dir = os.path.dirname(species_vector_path) vocab_dir = os.path.join(vector_dir, "vocab") print(f"Loading taxonomy vocabs from {vocab_dir}...") for rank in self.tax_ranks: v_path = os.path.join(vocab_dir, f"{rank}_vocab.json") if os.path.exists(v_path): with open(v_path, 'r') as f: v_map = json.load(f) # Size is len(v_map) + padding/unknown handling? # The vectorizer uses the values from these maps. # Max index used is len(v_map) if 1-based and =0. # Let's take the max value + 1 to be safe, or len+1. # Usually vocab_map includes : 0. # So size is len(v_map). self.vocab_sizes.append(len(v_map) + 1) # Safety buffer +1 # print(f" {rank}: {len(v_map)} terms") else: print(f"Warning: Vocab file {v_path} not found. Using default 1000.") self.vocab_sizes.append(1000) print(f"Taxonomy Vocab Sizes: {self.vocab_sizes}") # 1.5 Prepare Propagation Table (if configured) self.prop_table = {} if go_matrix_path and go_mapping_path and os.path.exists(go_matrix_path) and os.path.exists(go_mapping_path): print(f"Enabling GO Term Propagation using {go_matrix_path}...") # Load mapping with open(go_mapping_path, 'rb') as f: mappings = pickle.load(f) print(f"Loaded mappings type: {type(mappings)}") term_to_matrix_idx = None idx_to_term_matrix = None # Helper to identify dicts def is_term_to_idx(d): if not isinstance(d, dict) or not d: return False k = next(iter(d)) return isinstance(k, str) and isinstance(d[k], int) def is_idx_to_term(d): if not isinstance(d, dict) or not d: return False k = next(iter(d)) return isinstance(k, int) and isinstance(d[k], str) # Search strategy candidates = [] if isinstance(mappings, dict): if 'term_to_idx' in mappings: candidates.append(mappings['term_to_idx']) if 'idx_to_term' in mappings: candidates.append(mappings['idx_to_term']) candidates.append(mappings) elif isinstance(mappings, list): if len(mappings) > 0 and isinstance(mappings[0], str): # It's likely just [GO:001, GO:002...] i.e. idx_to_term list print("Found list of strings. Assuming it is idx_to_term.") idx_to_term_matrix = {i: t for i, t in enumerate(mappings)} term_to_matrix_idx = {t: i for i, t in enumerate(mappings)} else: # Maybe it's [term_to_idx, idx_to_term] tuple/list? print(f"Mappings is list of length {len(mappings)}") for item in mappings: candidates.append(item) # If we reconstructed them above, candidates loop might be skipped or redundant matches # But let's run candidates check if we haven't found them yet if term_to_matrix_idx is None: for c in candidates: if term_to_matrix_idx is None and is_term_to_idx(c): term_to_matrix_idx = c print(f"Found term_to_idx (size {len(c)})") if idx_to_term_matrix is None and is_idx_to_term(c): idx_to_term_matrix = c print(f"Found idx_to_term (size {len(c)})") if term_to_matrix_idx is None: raise ValueError(f"Could not find term_to_idx (str->int) mapping. Mappings type: {type(mappings)}, Length/Size: {len(mappings) if hasattr(mappings, '__len__') else 'N/A'}") if idx_to_term_matrix is None: # If missing, we can try to invert term_to_idx print("Warning: idx_to_term not found, inferring from term_to_idx.") idx_to_term_matrix = {v: k for k, v in term_to_matrix_idx.items()} # Load matrix (CSR: Rows=Child, Cols=Ancestor) # mat[i, j] = 1 if j is ancestor of i ancestor_matrix = scipy.sparse.load_npz(go_matrix_path) # Precompute prop_table: vocab_idx -> set of ancestor vocab_indices print("Precomputing propagation map for current vocabulary...") count_propagated = 0 for go_term, vocab_idx in tqdm(self.go_to_idx.items(), desc="Prop Mapping"): # Default: include self (already represented in matrix, but let's be robust) ancestors_vocab_indices = {vocab_idx} if go_term in term_to_matrix_idx: matrix_idx = term_to_matrix_idx[go_term] # Get ancestors from row # CSR is efficient for row slicing # row = ancestor_matrix.getrow(matrix_idx) # indices = row.indices # Faster direct access if matrix format allows # Slice row start = ancestor_matrix.indptr[matrix_idx] end = ancestor_matrix.indptr[matrix_idx+1] ancestor_matrix_indices = ancestor_matrix.indices[start:end] for anc_mat_idx in ancestor_matrix_indices: anc_term = idx_to_term_matrix[anc_mat_idx] if anc_term in self.go_to_idx: ancestors_vocab_indices.add(self.go_to_idx[anc_term]) self.prop_table[vocab_idx] = list(ancestors_vocab_indices) if len(ancestors_vocab_indices) > 1: count_propagated += 1 print(f"Propagation map built. {count_propagated}/{self.num_classes} terms have ancestors in vocab.") else: print("Skipping GO Term Propagation (files not provided or found).") # 2. Load Species Vectors (Look up table) # Expected format: TaxID \t [1, 5, 20...] # We need to parse the list string. print(f"Loading species vectors from {species_vector_path}...") self.tax_vectors = {} with open(species_vector_path, 'r') as f: for line in f: parts = line.strip().split('\t') if len(parts) >= 2: tax_id = int(parts[0]) # Parse "[1, 2, 3]" -> [1, 2, 3] vector_str = parts[1] # Simple parsing assuming format is clean vector = json.loads(vector_str) self.tax_vectors[tax_id] = vector # 3. Load Annotations print(f"Loading annotations from {term_path}...") self.annotations = {} # EntryID -> set of GO indices # Read TSV using pandas for speed df = pd.read_csv(term_path, sep='\t') # Filter terms to only those in our vocab # (vocab might be built from train+val, so this check is mostly for safety) df = df[df['term'].isin(self.go_to_idx.keys())] # Group by EntryID grouped = df.groupby('EntryID')['term'].apply(list) for entry_id, terms in grouped.items(): indices = [self.go_to_idx[t] for t in terms] # Apply Propagation if self.prop_table: expanded_indices = set() for idx in indices: # Union of all ancestors if idx in self.prop_table: expanded_indices.update(self.prop_table[idx]) else: expanded_indices.add(idx) indices = list(expanded_indices) self.annotations[entry_id] = torch.tensor(indices, dtype=torch.long) # 4. Load Sequences and Index # 4. Load Sequences and Index print(f"Indexing sequences from {fasta_path}...") # Struct-of-Arrays for memory efficiency self.ids = [] self.tax_ids = [] self.seqs = [] # We need to iterate FASTA and only keep entries that have annotations # Also parse TaxID from header "OX=..." # Optimization: Read all at once if memory allows, or just store offsets. # Given 120k parsed sequences isn't too huge for 64GB+ RAM, list is fine. # If sequence string is heavy, we can store just strings. valid_count = 0 missing_tax_count = 0 missing_anno_count = 0 for record in SeqIO.parse(fasta_path, "fasta"): entry_id = self._parse_entry_id(record.id) if entry_id not in self.annotations: missing_anno_count += 1 continue # Parse TaxID tax_id = self._parse_tax_id(record.description) if tax_id is None or tax_id not in self.tax_vectors: # Fallback or skip? # If we don't have a vector for this species, we should probably skip or use UNK. # Assuming UNK vector is [0,0,0,0,0,0,0]. # Let's try to handle it. if tax_id is None: # print(f"Warning: No TaxID for {entry_id}") pass missing_tax_count += 1 # Check implementation plan: "Use O(1) Lookup". # If missing, we can use a zero vector? # Ideally we should filtered unseen species out, but let's use a default UNK vector tax_id = -1 # Marker for UNK self.ids.append(entry_id) self.tax_ids.append(tax_id) self.seqs.append(str(record.seq)) valid_count += 1 print(f"Loaded {valid_count} sequences.") print(f"Skipped {missing_anno_count} due to missing annotations.") print(f"Found {missing_tax_count} sequences with missing/unknown TaxID.") def _parse_entry_id(self, header_id): # sp|Q69383|REC6_HUMAN -> Q69383 # Or just use the whole ID if it matches the TSV # TSV uses "Q69383" (Uniprot Accession) usually. parts = header_id.split('|') if len(parts) >= 2: return parts[1] return header_id def _parse_tax_id(self, header_desc): """ Extracts TaxID from FASTA header. Supports: 1. >... OX=9606 ... 2. >EntryID 9606 ... (Space separated) """ try: # 1. Look for OX= format if "OX=" in header_desc: part = header_desc.split("OX=")[1].split(" ")[0] return int(part) # 2. Look for simple space separation (e.g. >Q15046 9606) # header_desc typically contains the whole header after > parts = header_desc.split() if len(parts) >= 2: # Check if second part is a pure integer potential_taxid = parts[1] if potential_taxid.isdigit(): return int(potential_taxid) return None except Exception: return None def __len__(self): return len(self.ids) def __getitem__(self, idx): seq_str = self.seqs[idx] tax_id = self.tax_ids[idx] entry_id = self.ids[idx] # 1. Tokenize Sequence # ESM tokenizer expects a list of tuples or list of strings? # Expecting 'sequence' string for generic tokenizer call encoded = self.tokenizer( seq_str, padding='max_length', truncation=True, max_length=self.max_len, return_tensors='pt' ) input_ids = encoded['input_ids'].squeeze(0) attention_mask = encoded['attention_mask'].squeeze(0) # 2. Get Tax Vector if tax_id in self.tax_vectors: tax_vector = torch.tensor(self.tax_vectors[tax_id], dtype=torch.long) else: # Zero vector [0,0,0,0,0,0,0] tax_vector = torch.zeros(7, dtype=torch.long) # 3. Get Label (Multi-hot) label_indices = self.annotations[entry_id] label_vec = torch.zeros(self.num_classes, dtype=torch.float32) label_vec[label_indices] = 1.0 return { 'input_ids': input_ids, 'attention_mask': attention_mask, 'tax_vector': tax_vector, 'labels': label_vec, 'entry_id': entry_id # Evaluation might need this }