diff --git a/cyteonto/main.py b/cyteonto/main.py index 0a69460..0466e18 100644 --- a/cyteonto/main.py +++ b/cyteonto/main.py @@ -224,6 +224,7 @@ async def compare_single_pair( algorithm_name: str = "algorithm", study_name: str | None = None, metric: str = "cosine_kernel", + metric_params: dict | None = None, ) -> list[dict]: """ Compare a single pair of author vs algorithm labels with detailed results. @@ -233,6 +234,8 @@ async def compare_single_pair( algorithm_labels: Algorithm (predicted) cell type labels from cell ontology algorithm_name: Name of the algorithm (for file naming and caching) study_name: Name of the study for organizing files (optional) + metric: Metric to use for similarity calculation (e.g., "cosine_kernel") + metric_params: Additional parameters for the similarity metric Returns: List of detailed comparison dictionaries @@ -351,6 +354,7 @@ async def compare_single_pair( [author_embedding_similarity], [algorithm_embedding_similarity], metric=metric, + metric_params=metric_params, ) ontology_hierarchy_similarity = ( ontology_similarities[0] if ontology_similarities else 0.0 @@ -396,6 +400,7 @@ async def compare_batch( algo_comparison_data: list[tuple[str, list[str]]], study_name: str | None = None, metric: str = "cosine_kernel", + metric_params: dict | None = None, ) -> pd.DataFrame: """ Perform detailed batch comparisons between multiple algorithm results. @@ -404,6 +409,8 @@ async def compare_batch( author_labels: Author (reference) cell type labels from cell ontology algo_comparison_data: List of (algorithm_name, algorithm_labels) tuples study_name: Name of the study for organizing files (optional) + metric: Metric to use for similarity calculation (e.g., "cosine_kernel") + metric_params: Additional parameters for the similarity metric Returns: DataFrame with detailed comparison results including: @@ -433,7 +440,12 @@ async def compare_batch( logger.info(f"Processing algorithm: {algorithm_name}") detailed_results = await self.compare_single_pair( - author_labels, algorithm_labels, algorithm_name, study_name, metric + author_labels, + algorithm_labels, + algorithm_name, + study_name, + metric, + metric_params, ) # Add algorithm name to each result @@ -479,6 +491,7 @@ async def compare_anndata_objects( target_columns: list[str], author_column: str, algorithm_names: list[str] | None = None, + metric_params: dict | None = None, ) -> pd.DataFrame: """ Compare cell type annotations across AnnData objects. @@ -523,4 +536,6 @@ async def compare_anndata_objects( all_comparison_data.append((algo_name, algorithm_labels)) # Perform batch comparison - return await self.compare_batch(author_labels, all_comparison_data) + return await self.compare_batch( + author_labels, all_comparison_data, metric_params=metric_params + ) diff --git a/cyteonto/matcher/matcher.py b/cyteonto/matcher/matcher.py index e0af25c..da50647 100644 --- a/cyteonto/matcher/matcher.py +++ b/cyteonto/matcher/matcher.py @@ -158,6 +158,7 @@ def compute_ontology_similarity( author_ontology_score: list[float] | None = None, user_ontology_score: list[float] | None = None, metric: str = "cosine_kernel", + metric_params: dict | None = None, ) -> list[float]: """ Compute ontology hierarchy-based similarity between author and user labels. @@ -211,6 +212,7 @@ def compute_ontology_similarity( author_score, user_score, metric=metric, + metric_params=metric_params, ) logger.debug(f"Matcher Similarity: {similarity}") similarities.append(similarity) diff --git a/cyteonto/ontology/similarity.py b/cyteonto/ontology/similarity.py index aa67a0f..673058a 100644 --- a/cyteonto/ontology/similarity.py +++ b/cyteonto/ontology/similarity.py @@ -330,6 +330,7 @@ def compute_ontology_similarity( ontology_score1: float = 1.0, ontology_score2: float = 1.0, metric: str = "cosine_kernel", + metric_params: dict | None = None, ) -> float: """ Compute similarity between two ontology terms using a specified metric. @@ -346,6 +347,11 @@ def compute_ontology_similarity( - Ensemble: 'cosine_kernel' (DEFAULT; embedding with Gaussian hill) - Combined: 'final' + metric_params: Optional dictionary of parameters for the metric. + For 'cosine_kernel', supported keys are: + - center: Center of the Gaussian (default: 1) + - width: Width of the Gaussian (default: 0.25) + - amplitude: Amplitude of the Gaussian (default: 1) Returns: Similarity score between 0 and 1. @@ -397,7 +403,16 @@ def compute_ontology_similarity( logger.debug(f"Embeddings: {embd1[:5]}, {embd2[:5]}") d3 = self._cosine_similarity(embd1, embd2) # type:ignore logger.debug(f"Embedding Cosine: {d3}") - d3_hill = self.gaussian_hill(d3, center=1, width=0.25, amplitude=1) + + # Get parameters with defaults + params = metric_params or {} + center = params.get("center", 1) + width = params.get("width", 0.25) + amplitude = params.get("amplitude", 1) + + d3_hill = self.gaussian_hill( + d3, center=center, width=width, amplitude=amplitude + ) logger.debug(f"Embedding Cosine Hill: {d3_hill}") return d3_hill diff --git a/pyproject.toml b/pyproject.toml index cac6900..f92b1a4 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -9,14 +9,17 @@ dependencies = [ "anndata>=0.12.2", "asyncio>=4.0.0", "fastapi>=0.116.1", + "iprogress>=0.4", "ipykernel>=6.30.1", "ipython>=9.4.0", + "jupyter>=1.1.1", "logfire>=4.3.3", "loguru>=0.7.3", "mypy>=1.17.1", "numpy>=2.3.2", "owlready2>=0.48", "pandas>=2.3.1", + "pydantic>=2.11.7", "pydantic-ai>=0.7.4", "pytest>=8.4.1", "pytest-asyncio>=1.1.0", diff --git a/scripts/download_embedding.py b/scripts/download_embedding.py index 2091750..75cfe50 100644 --- a/scripts/download_embedding.py +++ b/scripts/download_embedding.py @@ -7,6 +7,12 @@ BASE_URL = "https://pub-d8bf3af01ebe421abded39c4cb33d88a.r2.dev/cyteonto" AVAILABLE_MODELS = { + "llama-3.3-70b-versatile": { + "display_name": "LLaMA 3.3 70B Versatile (descriptions) + Qwen3-Embedding-8B (embeddings)", + "description_file": "descriptions_llama-3.3-70b-versatile.json", + "embedding_file": "embeddings_llama-3.3-70b-versatile_Qwen-Qwen3-Embedding-8B.npz", + "recommended": False, + }, "moonshot-ai_kimi-k2": { "display_name": "Moonshot AI Kimi-K2 (descriptions) + Qwen3-Embedding-8B (embeddings)", "description_file": "descriptions_moonshotai-Kimi-K2-Instruct.json", diff --git a/scripts/show_embeddings.py b/scripts/show_embeddings.py index e045021..f5a85d2 100644 --- a/scripts/show_embeddings.py +++ b/scripts/show_embeddings.py @@ -1,6 +1,12 @@ from pathlib import Path AVAILABLE_MODELS = { + "llama-3.3-70b-versatile": { + "display_name": "LLaMA 3.3 70B Versatile (descriptions) + Qwen3-Embedding-8B (embeddings)", + "description_file": "descriptions_llama-3.3-70b-versatile.json", + "embedding_file": "embeddings_llama-3.3-70b-versatile_Qwen-Qwen3-Embedding-8B.npz", + "recommended": False, + }, "moonshot-ai_kimi-k2": { "display_name": "Moonshot AI Kimi-K2 (descriptions) + Qwen3-Embedding-8B (embeddings)", "description_file": "descriptions_moonshotai-Kimi-K2-Instruct.json", diff --git a/tests/test_cosine_kernel_params.py b/tests/test_cosine_kernel_params.py new file mode 100644 index 0000000..f38cd21 --- /dev/null +++ b/tests/test_cosine_kernel_params.py @@ -0,0 +1,102 @@ +from unittest.mock import Mock, patch + +import numpy as np +import pytest + +from cyteonto.matcher.matcher import CyteOntoMatcher +from cyteonto.ontology.similarity import OntologySimilarity + + +class TestCosineKernelParams: + """Test exposure of cosine_kernel parameters.""" + + @pytest.fixture + def mock_similarity(self): + """Create a mock OntologySimilarity instance.""" + with patch( + "cyteonto.ontology.similarity.OntologySimilarity._load_ontology", + return_value=True, + ): + sim = OntologySimilarity() + sim._ontology = Mock() + # Mock embedding map + sim.embedding_map = { + "CL:0000001": np.array([1.0, 0.0]), + "CL:0000002": np.array([0.0, 1.0]), # Orthogonal, cosine sim = 0 + "CL:0000003": np.array([0.707, 0.707]), # 45 deg, cosine sim ~ 0.707 + } + # Mock find class to return something so it doesn't fail + sim._find_class_cached = Mock(return_value=Mock()) + return sim + + def test_compute_ontology_similarity_default_params(self, mock_similarity): + """Test with default parameters.""" + # Cosine similarity of CL:0000001 and CL:0000002 is 0.0 + # Default params: center=1, width=0.25, amplitude=1 + # Gaussian(0, 1, 0.25, 1) = exp(-((0-1)**2)/(2*0.25**2)) = exp(-1/0.125) = exp(-8) ~= 0.000335 + + score = mock_similarity.compute_ontology_similarity( + "CL:0000001", "CL:0000002", metric="cosine_kernel" + ) + # We don't need exact match, just ensure it runs and returns a value + assert isinstance(score, float) + assert 0 <= score <= 1 + + def test_compute_ontology_similarity_custom_params(self, mock_similarity): + """Test with custom parameters.""" + # Cosine similarity is 0.0 + # Custom params: center=0, width=1, amplitude=1 + # Gaussian(0, 0, 1, 1) = exp(-((0-0)**2)/(2*1**2)) = exp(0) = 1.0 + + params = {"center": 0, "width": 1, "amplitude": 1} + score = mock_similarity.compute_ontology_similarity( + "CL:0000001", "CL:0000002", metric="cosine_kernel", metric_params=params + ) + assert score == pytest.approx(1.0, rel=1e-5) + + def test_params_affect_result(self, mock_similarity): + """Verify that changing parameters changes the result.""" + term1 = "CL:0000001" + term2 = "CL:0000003" # Cosine sim ~ 0.707 + + # Default params + score_default = mock_similarity.compute_ontology_similarity( + term1, term2, metric="cosine_kernel" + ) + + # Custom params: wider width should increase score for non-perfect match if center=1 + # Sim is ~0.7. Center=1. + # Default width=0.25. Dist=0.3. 0.3 > width. Score low. + # Custom width=1.0. Dist=0.3. 0.3 < width. Score higher. + + params = {"width": 1.0} + score_custom = mock_similarity.compute_ontology_similarity( + term1, term2, metric="cosine_kernel", metric_params=params + ) + + assert score_custom > score_default + + @patch("cyteonto.matcher.matcher.CyteOntoMatcher._get_ontology_similarity") + @patch("cyteonto.matcher.matcher.CyteOntoMatcher._get_ontology_extractor") + def test_matcher_passes_params(self, mock_get_extractor, mock_get_similarity): + """Test that CyteOntoMatcher passes parameters to OntologySimilarity.""" + # Setup mocks + mock_extractor = Mock() + mock_extractor.build_mappings.return_value = (None, {}) + mock_get_extractor.return_value = mock_extractor + + mock_sim_calc = Mock() + mock_sim_calc.compute_ontology_similarity.return_value = 0.5 + mock_get_similarity.return_value = mock_sim_calc + + matcher = CyteOntoMatcher(embeddings_file_path=Mock()) + + params = {"center": 0.5} + matcher.compute_ontology_similarity( + ["T cell"], ["B cell"], metric="cosine_kernel", metric_params=params + ) + + # Verify call args + call_args = mock_sim_calc.compute_ontology_similarity.call_args + assert call_args is not None + assert call_args.kwargs.get("metric_params") == params diff --git a/uv.lock b/uv.lock index d1ab37b..06e24ec 100644 --- a/uv.lock +++ b/uv.lock @@ -1,5 +1,10 @@ version = 1 +revision = 3 requires-python = ">=3.13" +resolution-markers = [ + "python_full_version >= '3.14'", + "python_full_version < '3.14'", +] [[package]] name = "ag-ui-protocol" @@ -8,18 +13,18 @@ source = { registry = "https://pypi.org/simple" } dependencies = [ { name = "pydantic" }, ] -sdist = { url = "https://files.pythonhosted.org/packages/27/de/0bddf7f26d5f38274c99401735c82ad59df9cead6de42f4bb2ad837286fe/ag_ui_protocol-0.1.8.tar.gz", hash = "sha256:eb745855e9fc30964c77e953890092f8bd7d4bbe6550d6413845428dd0faac0b", size = 5323 } +sdist = { url = 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