"""Tests for negbiodb_ppi.models — PPI ML baseline models.""" import sys from pathlib import Path import torch import pytest sys.path.insert(0, str(Path(__file__).resolve().parent.parent / "src")) from negbiodb_ppi.models.siamese_cnn import SiameseCNN, seq_to_tensor, MAX_SEQ_LEN from negbiodb_ppi.models.pipr import PIPR from negbiodb_ppi.models.pipr import seq_to_tensor as pipr_seq_to_tensor from negbiodb_ppi.models.mlp_features import ( MLPFeatures, extract_features, compute_aa_composition, encode_subcellular, FEATURE_DIM, ) # ------------------------------------------------------------------ # Tokenization tests # ------------------------------------------------------------------ class TestSeqToTensor: def test_basic(self): t = seq_to_tensor(["ACDEF", "GHI"]) assert t.shape == (2, MAX_SEQ_LEN) assert t.dtype == torch.int64 # First 5 positions should be nonzero for "ACDEF" assert t[0, :5].sum() > 0 # Position 5+ should be padding (0) assert t[0, 5:].sum() == 0 def test_empty(self): t = seq_to_tensor([""]) assert t.shape == (1, MAX_SEQ_LEN) assert t.sum() == 0 def test_truncation(self): long_seq = "A" * 2000 t = seq_to_tensor([long_seq]) assert t.shape == (1, MAX_SEQ_LEN) # All MAX_SEQ_LEN positions should be the same nonzero token assert (t[0, :MAX_SEQ_LEN] > 0).all() # ------------------------------------------------------------------ # SiameseCNN tests # ------------------------------------------------------------------ class TestSiameseCNN: def test_forward_shape(self): model = SiameseCNN() B = 4 s1 = seq_to_tensor(["ACDEF" * 10] * B) s2 = seq_to_tensor(["GHIKL" * 10] * B) out = model(s1, s2) assert out.shape == (B,) def test_symmetry(self): """f(A, B) == f(B, A) due to shared encoder + |diff|.""" model = SiameseCNN() model.eval() s1 = seq_to_tensor(["ACDEFGHIKL"]) s2 = seq_to_tensor(["MNPQRSTVWY"]) with torch.no_grad(): out_12 = model(s1, s2) out_21 = model(s2, s1) assert torch.allclose(out_12, out_21, atol=1e-5) def test_gradient_flow(self): model = SiameseCNN() s1 = seq_to_tensor(["ACDEF"]) s2 = seq_to_tensor(["GHIKL"]) out = model(s1, s2) loss = out.sum() loss.backward() # Check all parameters have gradients for name, p in model.named_parameters(): if p.requires_grad: assert p.grad is not None, f"No gradient for {name}" # ------------------------------------------------------------------ # PIPR tests # ------------------------------------------------------------------ class TestPIPR: def test_forward_shape(self): model = PIPR() B = 4 s1 = pipr_seq_to_tensor(["ACDEF" * 10] * B) s2 = pipr_seq_to_tensor(["GHIKL" * 10] * B) out = model(s1, s2) assert out.shape == (B,) def test_symmetry(self): """Shared encoder + symmetric attention pooling → f(A,B) ≈ f(B,A).""" model = PIPR() model.eval() s1 = pipr_seq_to_tensor(["ACDEFGHIKL"]) s2 = pipr_seq_to_tensor(["MNPQRSTVWY"]) with torch.no_grad(): out_12 = model(s1, s2) out_21 = model(s2, s1) assert torch.allclose(out_12, out_21, atol=1e-5) def test_gradient_flow(self): model = PIPR() s1 = pipr_seq_to_tensor(["ACDEF"]) s2 = pipr_seq_to_tensor(["GHIKL"]) out = model(s1, s2) loss = out.sum() loss.backward() for name, p in model.named_parameters(): if p.requires_grad: assert p.grad is not None, f"No gradient for {name}" def test_handles_padding(self): """Model should handle sequences of different lengths gracefully.""" model = PIPR() model.eval() s1 = pipr_seq_to_tensor(["AC"]) # very short s2 = pipr_seq_to_tensor(["GHIKL" * 50]) # medium with torch.no_grad(): out = model(s1, s2) assert out.shape == (1,) assert torch.isfinite(out).all() # ------------------------------------------------------------------ # MLPFeatures tests # ------------------------------------------------------------------ class TestMLPFeatures: def test_forward_shape(self): model = MLPFeatures() B = 4 features = torch.randn(B, FEATURE_DIM) out = model(features) assert out.shape == (B,) def test_gradient_flow(self): model = MLPFeatures() features = torch.randn(2, FEATURE_DIM) out = model(features) loss = out.sum() loss.backward() for name, p in model.named_parameters(): if p.requires_grad: assert p.grad is not None, f"No gradient for {name}" class TestFeatureExtraction: def test_aa_composition(self): comp = compute_aa_composition("AAACCC") assert len(comp) == 20 assert abs(sum(comp) - 1.0) < 1e-6 # A and C should dominate assert comp[0] > 0.3 # A assert comp[1] > 0.3 # C def test_aa_composition_empty(self): comp = compute_aa_composition("") assert comp == [0.0] * 20 def test_subcellular_encoding(self): vec = encode_subcellular("Nucleus") assert len(vec) == 11 assert vec[0] == 1.0 assert sum(vec) == 1.0 def test_subcellular_none(self): vec = encode_subcellular(None) assert sum(vec) == 0.0 def test_subcellular_unknown(self): vec = encode_subcellular("Unknown location XYZ") assert vec[-1] == 1.0 # "other" def test_extract_features_dim(self): f = extract_features( "ACDEF", "GHIKL", degree1=10.0, degree2=20.0, loc1="Nucleus", loc2="Cytoplasm", ) assert len(f) == FEATURE_DIM def test_extract_features_symmetry_invariant(self): """Feature vector should NOT be order-invariant (p1 != p2 features).""" f12 = extract_features("ACDEF", "GHIKL", 10, 20, "Nucleus", "Cytoplasm") f21 = extract_features("GHIKL", "ACDEF", 20, 10, "Cytoplasm", "Nucleus") # f12 != f21 because AA compositions are in fixed order (p1 then p2) # But they should have same values rearranged assert len(f12) == len(f21)