"""Tests for the PPI training harness (scripts_ppi/train_baseline.py).""" from __future__ import annotations import json import sys from pathlib import Path from unittest.mock import patch import numpy as np import pandas as pd import pytest import torch ROOT = Path(__file__).parent.parent sys.path.insert(0, str(ROOT / "src")) sys.path.insert(0, str(ROOT / "scripts_ppi")) from train_baseline import ( PPIDataset, _build_run_name, _collate_features, _collate_sequence_pair, _compute_val_metric, _json_safe, _resolve_dataset_file, _DATASET_MAP, _SPLIT_COL_MAP, build_model, make_dataloader, set_seed, write_results_json, ) # --------------------------------------------------------------------------- # Fixtures # --------------------------------------------------------------------------- @pytest.fixture def dummy_parquet(tmp_path: Path) -> Path: """Create a minimal PPI parquet with split columns.""" rng = np.random.RandomState(42) n = 60 seqs = ["ACDEFGHIKLMNPQRSTVWY" * 3] * n # 60-char sequence df = pd.DataFrame({ "pair_id": range(n), "uniprot_id_1": [f"P{i:05d}" for i in range(n)], "sequence_1": seqs, "gene_symbol_1": [f"GEN{i}" for i in range(n)], "subcellular_location_1": ["Nucleus"] * (n // 2) + ["Cytoplasm"] * (n // 2), "uniprot_id_2": [f"Q{i:05d}" for i in range(n)], "sequence_2": seqs, "gene_symbol_2": [f"GEN{i + 100}" for i in range(n)], "subcellular_location_2": ["Membrane"] * n, "Y": ([1, 0] * (n // 2)), # interleave for balanced splits "confidence_tier": [None, "gold"] * (n // 2), "num_sources": [1] * n, "protein1_degree": rng.randint(1, 50, n).tolist(), "protein2_degree": rng.randint(1, 50, n).tolist(), "split_random": (["train"] * 42 + ["val"] * 6 + ["test"] * 12), "split_cold_protein": (["train"] * 42 + ["val"] * 6 + ["test"] * 12), "split_cold_both": (["train"] * 36 + ["val"] * 6 + ["test"] * 12 + [None] * 6), "split_degree_balanced": (["train"] * 42 + ["val"] * 6 + ["test"] * 12), }) path = tmp_path / "ppi_m1_balanced.parquet" df.to_parquet(path, index=False) return path # --------------------------------------------------------------------------- # Unit tests # --------------------------------------------------------------------------- class TestResolveDatasetFile: def test_balanced_negbiodb(self): assert _resolve_dataset_file("balanced", "random", "negbiodb") == "ppi_m1_balanced.parquet" def test_realistic_negbiodb(self): assert _resolve_dataset_file("realistic", "random", "negbiodb") == "ppi_m1_realistic.parquet" def test_balanced_uniform_random(self): assert _resolve_dataset_file("balanced", "random", "uniform_random") == "ppi_m1_uniform_random.parquet" def test_balanced_degree_matched(self): assert _resolve_dataset_file("balanced", "random", "degree_matched") == "ppi_m1_degree_matched.parquet" def test_ddb_split(self): assert _resolve_dataset_file("balanced", "ddb", "negbiodb") == "ppi_m1_balanced_ddb.parquet" def test_ddb_non_negbiodb_returns_none(self): assert _resolve_dataset_file("balanced", "ddb", "uniform_random") is None def test_realistic_uniform_random_returns_none(self): assert _resolve_dataset_file("realistic", "random", "uniform_random") is None class TestBuildRunName: def test_format(self): assert _build_run_name("siamese_cnn", "balanced", "random", "negbiodb", 42) == \ "siamese_cnn_balanced_random_negbiodb_seed42" class TestJsonSafe: def test_nan(self): assert _json_safe(float("nan")) is None def test_inf(self): assert _json_safe(float("inf")) is None def test_np_float(self): assert _json_safe(np.float64(0.5)) == 0.5 def test_np_int(self): assert _json_safe(np.int64(42)) == 42 def test_nested(self): result = _json_safe({"a": np.float64(1.0), "b": [np.int64(2)]}) assert result == {"a": 1.0, "b": [2]} class TestWriteResultsJson: def test_writes_valid_json(self, tmp_path: Path): path = tmp_path / "results.json" payload = {"metric": np.float64(0.95), "n": np.int64(100)} write_results_json(path, payload) with open(path) as f: data = json.load(f) assert data["metric"] == 0.95 assert data["n"] == 100 class TestSetSeed: def test_deterministic(self): set_seed(123) a = np.random.random() set_seed(123) b = np.random.random() assert a == b # --------------------------------------------------------------------------- # Dataset tests # --------------------------------------------------------------------------- class TestPPIDataset: def test_sequence_model(self, dummy_parquet: Path): ds = PPIDataset(dummy_parquet, "split_random", "train", "siamese_cnn") assert len(ds) == 42 item = ds[0] assert len(item) == 3 # seq1, seq2, label assert isinstance(item[0], str) assert isinstance(item[2], float) def test_mlp_features_model(self, dummy_parquet: Path): ds = PPIDataset(dummy_parquet, "split_random", "train", "mlp_features") item = ds[0] assert len(item) == 7 # seq1, seq2, deg1, deg2, loc1, loc2, label def test_cold_both_excludes_nan(self, dummy_parquet: Path): ds = PPIDataset(dummy_parquet, "split_cold_both", "train", "siamese_cnn") assert len(ds) == 36 # NaN entries excluded def test_test_fold(self, dummy_parquet: Path): ds = PPIDataset(dummy_parquet, "split_random", "test", "siamese_cnn") assert len(ds) == 12 # --------------------------------------------------------------------------- # Collate tests # --------------------------------------------------------------------------- class TestCollate: def test_sequence_pair_collate(self, dummy_parquet: Path): ds = PPIDataset(dummy_parquet, "split_random", "train", "siamese_cnn") batch = [ds[i] for i in range(4)] device = torch.device("cpu") seq1, seq2, labels = _collate_sequence_pair(batch, device) assert seq1.shape == (4, 1000) # MAX_SEQ_LEN assert seq2.shape == (4, 1000) assert labels.shape == (4,) assert labels.dtype == torch.float32 def test_features_collate(self, dummy_parquet: Path): ds = PPIDataset(dummy_parquet, "split_random", "train", "mlp_features") batch = [ds[i] for i in range(4)] device = torch.device("cpu") features, placeholder, labels = _collate_features(batch, device) assert features.shape == (4, 67) # FEATURE_DIM assert placeholder is None assert labels.shape == (4,) # --------------------------------------------------------------------------- # Dataloader tests # --------------------------------------------------------------------------- class TestDataloader: def test_make_dataloader_sequence(self, dummy_parquet: Path): ds = PPIDataset(dummy_parquet, "split_random", "train", "siamese_cnn") loader = make_dataloader(ds, batch_size=8, shuffle=False, device=torch.device("cpu")) batch = next(iter(loader)) assert len(batch) == 3 def test_make_dataloader_features(self, dummy_parquet: Path): ds = PPIDataset(dummy_parquet, "split_random", "train", "mlp_features") loader = make_dataloader(ds, batch_size=8, shuffle=False, device=torch.device("cpu")) batch = next(iter(loader)) assert len(batch) == 3 assert batch[0].shape[1] == 67 # --------------------------------------------------------------------------- # Model factory tests # --------------------------------------------------------------------------- class TestBuildModel: def test_siamese_cnn(self): model = build_model("siamese_cnn") from negbiodb_ppi.models.siamese_cnn import SiameseCNN assert isinstance(model, SiameseCNN) def test_pipr(self): model = build_model("pipr") from negbiodb_ppi.models.pipr import PIPR assert isinstance(model, PIPR) def test_mlp_features(self): model = build_model("mlp_features") from negbiodb_ppi.models.mlp_features import MLPFeatures assert isinstance(model, MLPFeatures) def test_unknown_model(self): with pytest.raises(ValueError, match="Unknown model"): build_model("unknown") # --------------------------------------------------------------------------- # Val metric # --------------------------------------------------------------------------- class TestComputeValMetric: def test_both_classes(self): y_true = np.array([0, 0, 1, 1]) y_score = np.array([0.1, 0.2, 0.8, 0.9]) val = _compute_val_metric(y_true, y_score) assert 0 < val <= 1 def test_single_class_nan(self): y_true = np.array([0, 0, 0]) y_score = np.array([0.1, 0.2, 0.3]) val = _compute_val_metric(y_true, y_score) assert np.isnan(val) # --------------------------------------------------------------------------- # Split/dataset map completeness # --------------------------------------------------------------------------- class TestMaps: def test_all_split_cols_exist(self): expected_splits = {"random", "cold_protein", "cold_both", "ddb"} assert set(_SPLIT_COL_MAP.keys()) == expected_splits def test_all_dataset_configs(self): expected_keys = { ("balanced", "negbiodb"), ("realistic", "negbiodb"), ("balanced", "uniform_random"), ("balanced", "degree_matched"), ("balanced", "ddb"), } assert set(_DATASET_MAP.keys()) == expected_keys # --------------------------------------------------------------------------- # Integration: mini training run # --------------------------------------------------------------------------- class TestMiniTrainingRun: """End-to-end test with a tiny model on dummy data.""" def test_main_siamese_cnn(self, dummy_parquet: Path, tmp_path: Path): from train_baseline import main # Place parquet where main expects it data_dir = tmp_path / "exports" / "ppi" data_dir.mkdir(parents=True) import shutil shutil.copy(dummy_parquet, data_dir / "ppi_m1_balanced.parquet") out_dir = tmp_path / "results" / "ppi_baselines" ret = main([ "--model", "siamese_cnn", "--split", "random", "--negative", "negbiodb", "--dataset", "balanced", "--epochs", "2", "--patience", "5", "--batch_size", "16", "--lr", "0.01", "--seed", "42", "--data_dir", str(data_dir), "--output_dir", str(out_dir), ]) assert ret == 0 run_dir = out_dir / "siamese_cnn_balanced_random_negbiodb_seed42" assert run_dir.exists() assert (run_dir / "results.json").exists() assert (run_dir / "training_log.csv").exists() assert (run_dir / "best.pt").exists() with open(run_dir / "results.json") as f: results = json.load(f) assert results["model"] == "siamese_cnn" assert results["split"] == "random" assert "test_metrics" in results assert "log_auc" in results["test_metrics"] def test_main_mlp_features(self, dummy_parquet: Path, tmp_path: Path): from train_baseline import main data_dir = tmp_path / "exports" / "ppi" data_dir.mkdir(parents=True) import shutil shutil.copy(dummy_parquet, data_dir / "ppi_m1_balanced.parquet") out_dir = tmp_path / "results" / "ppi_baselines" ret = main([ "--model", "mlp_features", "--split", "random", "--negative", "negbiodb", "--dataset", "balanced", "--epochs", "2", "--patience", "5", "--batch_size", "16", "--lr", "0.01", "--seed", "42", "--data_dir", str(data_dir), "--output_dir", str(out_dir), ]) assert ret == 0 run_dir = out_dir / "mlp_features_balanced_random_negbiodb_seed42" with open(run_dir / "results.json") as f: results = json.load(f) assert results["model"] == "mlp_features" def test_main_missing_dataset(self, tmp_path: Path): from train_baseline import main ret = main([ "--model", "siamese_cnn", "--split", "random", "--negative", "negbiodb", "--data_dir", str(tmp_path / "nonexistent"), "--output_dir", str(tmp_path / "out"), ]) assert ret == 1 def test_main_invalid_combo(self, tmp_path: Path): from train_baseline import main ret = main([ "--model", "siamese_cnn", "--split", "ddb", "--negative", "negbiodb", "--dataset", "realistic", "--data_dir", str(tmp_path), "--output_dir", str(tmp_path / "out"), ]) assert ret == 1