diff --git a/configs/data/default.yaml b/configs/data/default.yaml index 9d79061..e604360 100644 --- a/configs/data/default.yaml +++ b/configs/data/default.yaml @@ -23,12 +23,18 @@ max_val_lm_samples: null # Maximum number of samples for LM validation (null = u seed: 42 # Evaluation datasets (optional) -# Set evals: null to disable all evals, or configure specific evals below -evals: - traitgym_mendelian_promoter: - dataset_name: songlab/TraitGym - dataset_config: mendelian_traits - genome_url: https://ftp.ensembl.org/pub/release-115/fasta/homo_sapiens/dna/Homo_sapiens.GRCh38.dna_sm.toplevel.fa.gz - genome_path: data/Homo_sapiens.GRCh38.dna_sm.toplevel.fa.gz - window_size: 512 - batch_size: 128 +# Set evals: null to disable all evals, or configure specific evals in dataset-specific configs +# Example structure: +# evals: +# - name: eval_name +# dataset_name: songlab/TraitGym +# dataset_config: mendelian_traits +# split: test # Dataset split to load (default: "test") +# genome_url: https://ftp.ensembl.org/... +# filter_name: traitgym_promoter # Filter from EVAL_FILTERS registry (default: "none") +# window_size: 512 +# batch_size: 128 +# label_column: label # Column to preserve as labels (default: "label") +# transform: minus # Transform to apply to raw LLR: minus, identity, abs (default: identity) +# metrics: [auprc] # Metrics to compute: auprc, auroc, spearman, pearson (default: [auprc]) +evals: null diff --git a/configs/data/gpn_animal_promoter.yaml b/configs/data/gpn_animal_promoter.yaml index f4a5bcd..7f20cbd 100644 --- a/configs/data/gpn_animal_promoter.yaml +++ b/configs/data/gpn_animal_promoter.yaml @@ -4,3 +4,17 @@ defaults: batch_size: 2048 # Total effective batch size per_device_batch_size: 128 # Batch size per device (adjust based on GPU memory) num_workers: 8 + +# Evaluation datasets +evals: + - name: traitgym_mendelian_promoter + dataset_name: songlab/TraitGym + dataset_config: mendelian_traits + split: test # Dataset split to load (default: "test") + genome_url: https://ftp.ensembl.org/pub/release-115/fasta/homo_sapiens/dna/Homo_sapiens.GRCh38.dna_sm.toplevel.fa.gz + filter_name: traitgym_promoter + window_size: 512 + batch_size: 128 + label_column: label # Column to preserve as labels (default: "label") + transform: minus # Transform to apply to raw LLR: minus, identity, abs (default: identity) + metrics: [auprc] # Metrics to compute: auprc, auroc, spearman, pearson (default: [auprc]) diff --git a/configs/data/plants.yaml b/configs/data/plants.yaml new file mode 100644 index 0000000..d527a47 --- /dev/null +++ b/configs/data/plants.yaml @@ -0,0 +1,24 @@ +defaults: + - default + +# Training dataset: Angiosperm 16 genomes +dataset_name: kuleshov-group/Angiosperm_16_genomes + +# Batch size configuration +batch_size: 2048 # Total effective batch size +per_device_batch_size: 128 # Batch size per device (adjust based on GPU memory) +num_workers: 8 + +# Evaluation datasets +evals: + - name: maize_af + dataset_name: plantcad/maize-allele-frequency + dataset_config: null + split: validation + genome_url: https://ftp.ensemblgenomes.ebi.ac.uk/pub/plants/release-62/fasta/zea_mays/dna/Zea_mays.Zm-B73-REFERENCE-NAM-5.0.dna_sm.toplevel.fa.gz + filter_name: none + window_size: 512 + batch_size: 128 + label_column: AF # Allele frequency column + transform: identity # No transform for regression (default: identity) + metrics: [pearson, spearman] # Correlation metrics for regression task diff --git a/configs/experiment/clm_transformer_small.yaml b/configs/experiment/clm_transformer_small.yaml index b2b623a..6639509 100644 --- a/configs/experiment/clm_transformer_small.yaml +++ b/configs/experiment/clm_transformer_small.yaml @@ -3,6 +3,7 @@ # Short training run with small Transformer encoder for quick testing defaults: + - override /data: plants - override /model: clm_transformer_small logger: diff --git a/configs/model/bert_bytenet_small.yaml b/configs/model/bert_bytenet_small.yaml index 97bfdb1..d649039 100644 --- a/configs/model/bert_bytenet_small.yaml +++ b/configs/model/bert_bytenet_small.yaml @@ -1,6 +1,7 @@ _target_: glm_experiments.models.lm_lit_module.MLMLitModule soft_masked_weight: ${data.soft_masked_weight} +evals: ${data.evals} net: _target_: glm_experiments.models.components.lm.MLM diff --git a/configs/model/clm_transformer_base.yaml b/configs/model/clm_transformer_base.yaml index caae309..df2f3d9 100644 --- a/configs/model/clm_transformer_base.yaml +++ b/configs/model/clm_transformer_base.yaml @@ -1,6 +1,7 @@ _target_: glm_experiments.models.lm_lit_module.CLMLitModule soft_masked_weight: ${data.soft_masked_weight} +evals: ${data.evals} net: _target_: glm_experiments.models.components.lm.CLM diff --git a/configs/model/clm_transformer_small.yaml b/configs/model/clm_transformer_small.yaml index c98eddd..3147cd6 100644 --- a/configs/model/clm_transformer_small.yaml +++ b/configs/model/clm_transformer_small.yaml @@ -1,6 +1,7 @@ _target_: glm_experiments.models.lm_lit_module.CLMLitModule soft_masked_weight: ${data.soft_masked_weight} +evals: ${data.evals} net: _target_: glm_experiments.models.components.lm.CLM diff --git a/configs/model/gpn_animal_promoter.yaml b/configs/model/gpn_animal_promoter.yaml index 50d4bc5..f06021a 100644 --- a/configs/model/gpn_animal_promoter.yaml +++ b/configs/model/gpn_animal_promoter.yaml @@ -1,6 +1,7 @@ _target_: glm_experiments.models.lm_lit_module.MLMLitModule soft_masked_weight: ${data.soft_masked_weight} +evals: ${data.evals} net: _target_: glm_experiments.models.components.lm.MLM diff --git a/configs/model/mlm_transformer_base.yaml b/configs/model/mlm_transformer_base.yaml index 3f08d35..f877b9d 100644 --- a/configs/model/mlm_transformer_base.yaml +++ b/configs/model/mlm_transformer_base.yaml @@ -1,6 +1,7 @@ _target_: glm_experiments.models.lm_lit_module.MLMLitModule soft_masked_weight: ${data.soft_masked_weight} +evals: ${data.evals} net: _target_: glm_experiments.models.components.lm.MLM diff --git a/configs/model/mlm_transformer_small.yaml b/configs/model/mlm_transformer_small.yaml index f829eac..11d8119 100644 --- a/configs/model/mlm_transformer_small.yaml +++ b/configs/model/mlm_transformer_small.yaml @@ -1,6 +1,7 @@ _target_: glm_experiments.models.lm_lit_module.MLMLitModule soft_masked_weight: ${data.soft_masked_weight} +evals: ${data.evals} net: _target_: glm_experiments.models.components.lm.MLM diff --git a/glm_experiments/data/evals.py b/glm_experiments/data/evals.py new file mode 100644 index 0000000..9073f31 --- /dev/null +++ b/glm_experiments/data/evals.py @@ -0,0 +1,186 @@ +"""Evaluation dataset loading for variant effect prediction. + +This module provides functions to load and transform evaluation datasets +(TraitGym, PlantCAD, etc.) for variant effect prediction during training. + +Supports configurable dataset-specific filtering via a registry pattern. +""" + +import logging +import urllib.request +from functools import partial +from pathlib import Path + +import pandas as pd +from biofoundation.data import Genome, transform_llr_clm, transform_llr_mlm +from biofoundation.model.base import Tokenizer +from datasets import Dataset, load_dataset + +log = logging.getLogger(__name__) + + +def filter_traitgym_promoter(dataset: Dataset) -> Dataset: + """Filter TraitGym dataset to non-exonic proximal promoter variants. + + Args: + dataset: TraitGym dataset from HuggingFace + + Returns: + Filtered dataset containing only non-exonic proximal promoter variants + """ + log.info("Filtering to non-exonic proximal promoter variants...") + subset_url = ( + "https://huggingface.co/datasets/songlab/TraitGym/resolve/main/" + "mendelian_traits_matched_9/subset/nonexonic_AND_proximal.parquet" + ) + V = dataset.to_pandas() + subset = pd.read_parquet(subset_url) + V = V.merge(subset, on=["chrom", "pos", "ref", "alt"], how="inner") + log.info(f"Filtered dataset size: {len(V)} variants (from {len(dataset)})") + return Dataset.from_pandas(V, preserve_index=False) + + +# Registry mapping filter names to filter functions +EVAL_FILTERS = { + "traitgym_promoter": filter_traitgym_promoter, + "none": lambda dataset: dataset, # No-op filter +} + + +def download_genome(url: str, data_dir: str | Path = "data") -> Path: + """Download reference genome if not already present. + + Path is auto-derived from URL basename (e.g., genome.fa.gz). + + Args: + url: URL to download genome from (e.g., Ensembl FTP) + data_dir: Directory to save genome (default: "data") + + Returns: + Path to the downloaded genome file + """ + path = Path(data_dir) / Path(url).name + if path.exists(): + log.info(f"Genome already exists at {path}, skipping download") + return path + + log.info(f"Downloading genome from {url} to {path}...") + path.parent.mkdir(parents=True, exist_ok=True) + urllib.request.urlretrieve(url, path) # nosec B310 + log.info(f"Genome download complete: {path}") + return path + + +def load_eval_dataset( + tokenizer: Tokenizer, + dataset_name: str, + genome_url: str, + filter_name: str = "none", + dataset_config: str | None = None, + split: str = "test", + window_size: int = 512, + cache_dir: str | Path = "data/evals_cache", + objective: str = "mlm", + data_dir: str | Path = "data", + label_column: str = "label", +) -> Dataset: + """Load and transform evaluation dataset with optional filtering. + + Loads a variant dataset from HuggingFace, applies optional dataset-specific + filtering, and transforms it using the appropriate objective (MLM or CLM). + + The Genome is only loaded if the transformed dataset is not cached. + + Args: + tokenizer: Tokenizer implementing the biofoundation Tokenizer protocol + dataset_name: HuggingFace dataset name (e.g., "songlab/TraitGym") + genome_url: URL to reference genome (path auto-derived from basename) + filter_name: Name of filter function in EVAL_FILTERS registry (default: "none") + dataset_config: Dataset configuration (e.g., "mendelian_traits") + split: Dataset split to load (default: "test") + window_size: Size of the window around variants (must be even) + cache_dir: Directory to cache transformed dataset + objective: Training objective ("mlm" or "clm") - determines transform function + data_dir: Directory for genome downloads (default: "data") + label_column: Name of the label column to preserve (default: "label") + + Returns: + Transformed dataset with columns: input_ids, pos, ref, alt, {label_column} + + Raises: + ValueError: If filter_name not in EVAL_FILTERS or objective not mlm/clm + """ + from datasets import load_from_disk + + # Validate filter name + if filter_name not in EVAL_FILTERS: + raise ValueError( + f"Unknown filter_name: {filter_name}. " f"Must be one of {list(EVAL_FILTERS.keys())}" + ) + + # Create cache path based on config, filter, split, and objective + cache_name_parts = [dataset_name.replace("/", "_")] + if dataset_config: + cache_name_parts.append(dataset_config) + cache_name_parts.extend([split, filter_name, f"window{window_size}", objective]) + cache_name = "_".join(cache_name_parts) + cache_path = Path(cache_dir) / cache_name + + # Check if cached transformed dataset exists + if cache_path.exists(): + log.info(f"Loading cached evaluation dataset from {cache_path}") + dataset = load_from_disk(str(cache_path)) + dataset.set_format(type="torch") + return dataset + + # Not cached - need to transform with genome + log.info(f"Loading evaluation dataset: {dataset_name}") + if dataset_config: + log.info(f" Dataset config: {dataset_config}") + log.info(f" Split: {split}") + dataset = load_dataset(dataset_name, dataset_config, split=split) # nosec B615 + + # Apply dataset-specific filtering + if filter_name != "none": + log.info(f" Applying filter: {filter_name}") + dataset = EVAL_FILTERS[filter_name](dataset) + + # Download genome (auto-derives path from URL) + genome_path = download_genome(genome_url, data_dir) + log.info(f"Loading reference genome from {genome_path} (this may take a minute)...") + genome = Genome(genome_path) + + # Keep original columns for evaluation + original_columns = dataset.column_names + + # Select transform function based on objective + if objective == "mlm": + transform_func = transform_llr_mlm + elif objective == "clm": + transform_func = transform_llr_clm + else: + raise ValueError(f"Unknown objective: {objective}. Must be 'mlm' or 'clm'.") + + transform_fn = partial( + transform_func, + tokenizer=tokenizer, + genome=genome, + window_size=window_size, + ) + + # Transform the dataset + log.info("Transforming evaluation dataset...") + dataset = dataset.map( + transform_fn, + remove_columns=[c for c in original_columns if c != label_column], + ) + + # Save to cache + log.info(f"Saving transformed dataset to {cache_path}") + cache_path.parent.mkdir(parents=True, exist_ok=True) + dataset.save_to_disk(str(cache_path)) + + # Set format to PyTorch tensors for proper DataLoader collation + dataset.set_format(type="torch") + + return dataset diff --git a/glm_experiments/data/lm_datamodule.py b/glm_experiments/data/lm_datamodule.py index a7d4297..430a7de 100644 --- a/glm_experiments/data/lm_datamodule.py +++ b/glm_experiments/data/lm_datamodule.py @@ -12,10 +12,7 @@ from torch.utils.data import DataLoader, default_collate from transformers import AutoTokenizer -from glm_experiments.data.traitgym import ( - download_genome, - load_traitgym_mendelian_promoter_dataset, -) +from glm_experiments.data.evals import download_genome, load_eval_dataset from glm_experiments.utils.pylogger import RankedLogger log = RankedLogger(__name__, rank_zero_only=True) @@ -155,7 +152,8 @@ def __init__( self.tokenizer = None self.data_train = None self.data_val = None - self.data_val_traitgym_mendelian_promoter = None + # Dynamic eval datasets (keyed by eval_name from config) + self.eval_datasets: dict[str, Any] = {} def apply_labels(self, input_ids: torch.Tensor) -> tuple[torch.Tensor, torch.Tensor]: """Apply objective-specific label creation (override in subclasses). @@ -182,13 +180,12 @@ def prepare_data(self) -> None: # Download tokenizer only AutoTokenizer.from_pretrained(self.hparams.tokenizer_name) # nosec B615 - # Download reference genome for TraitGym Mendelian Promoter evaluation if configured - evals = self.hparams.get("evals") or {} - traitgym_cfg = evals.get("traitgym_mendelian_promoter") - if traitgym_cfg: + # Download genomes for all configured eval datasets + evals = self.hparams.get("evals") or [] + for eval_cfg in evals: download_genome( - url=traitgym_cfg["genome_url"], - path=traitgym_cfg["genome_path"], + url=eval_cfg["genome_url"], + data_dir=eval_cfg.get("data_dir", "data"), ) def setup(self, stage: str | None = None) -> None: @@ -340,19 +337,22 @@ def transform_batch(examples: dict, data_aug: bool) -> dict: self.data_train = train_dataset self.data_val = val_dataset - # Load TraitGym Mendelian Promoter evaluation dataset if configured - evals = self.hparams.get("evals") or {} - traitgym_cfg = evals.get("traitgym_mendelian_promoter") - if traitgym_cfg: - self.data_val_traitgym_mendelian_promoter = ( - load_traitgym_mendelian_promoter_dataset( - tokenizer=HFTokenizer(self.tokenizer), - genome_path=traitgym_cfg["genome_path"], - dataset_name=traitgym_cfg.get("dataset_name", "songlab/TraitGym"), - dataset_config=traitgym_cfg.get("dataset_config", "mendelian_traits"), - window_size=traitgym_cfg.get("window_size", 512), - objective=self.get_objective(), - ) + # Load all configured eval datasets dynamically + evals = self.hparams.get("evals") or [] + for eval_cfg in evals: + eval_name = eval_cfg["name"] + log.info(f"Loading eval dataset: {eval_name}") + self.eval_datasets[eval_name] = load_eval_dataset( + tokenizer=HFTokenizer(self.tokenizer), + dataset_name=eval_cfg["dataset_name"], + genome_url=eval_cfg["genome_url"], + filter_name=eval_cfg.get("filter_name", "none"), + dataset_config=eval_cfg.get("dataset_config"), + split=eval_cfg.get("split", "test"), + window_size=eval_cfg.get("window_size", 512), + objective=self.get_objective(), + data_dir=eval_cfg.get("data_dir", "data"), + label_column=eval_cfg.get("label_column", "label"), ) def train_dataloader(self) -> DataLoader: @@ -369,10 +369,10 @@ def train_dataloader(self) -> DataLoader: def val_dataloader(self) -> DataLoader | list[DataLoader]: """Create validation dataloader(s). - Returns a single dataloader for MLM validation, or a list of dataloaders - if TraitGym evaluation is configured: [mlm_val_loader, traitgym_loader]. + Returns a single dataloader for LM validation, or a list of dataloaders + if eval datasets are configured: [lm_val_loader, eval_loader_1, eval_loader_2, ...]. """ - mlm_val_loader = DataLoader( + lm_val_loader = DataLoader( dataset=self.data_val, batch_size=self.batch_size_per_device, num_workers=self.hparams.num_workers, @@ -381,23 +381,28 @@ def val_dataloader(self) -> DataLoader | list[DataLoader]: collate_fn=default_collate, ) - if self.data_val_traitgym_mendelian_promoter is not None: - # Get batch size from config, default to 128 - evals = self.hparams.get("evals") or {} - traitgym_cfg = evals.get("traitgym_mendelian_promoter", {}) - traitgym_batch_size = traitgym_cfg.get("batch_size", 128) - - traitgym_loader = DataLoader( - dataset=self.data_val_traitgym_mendelian_promoter, - batch_size=traitgym_batch_size, - num_workers=self.hparams.num_workers, - pin_memory=self.hparams.pin_memory, - shuffle=False, - collate_fn=default_collate, + if not self.eval_datasets: + return lm_val_loader + + # Create dataloaders for all eval datasets + eval_loaders = [lm_val_loader] + evals = self.hparams.get("evals") or [] + eval_dict = {e["name"]: e for e in evals} + + for eval_name, eval_dataset in self.eval_datasets.items(): + eval_cfg = eval_dict[eval_name] + eval_loaders.append( + DataLoader( + dataset=eval_dataset, + batch_size=eval_cfg.get("batch_size", 128), + num_workers=self.hparams.num_workers, + pin_memory=self.hparams.pin_memory, + shuffle=False, + collate_fn=default_collate, + ) ) - return [mlm_val_loader, traitgym_loader] - return mlm_val_loader + return eval_loaders class MLMDataModule(LMDataModule): diff --git a/glm_experiments/data/traitgym.py b/glm_experiments/data/traitgym.py deleted file mode 100644 index f121305..0000000 --- a/glm_experiments/data/traitgym.py +++ /dev/null @@ -1,135 +0,0 @@ -"""TraitGym Mendelian Promoter variant dataset loading for evaluation. - -This module provides functions to load and transform the TraitGym dataset -(filtered to non-exonic proximal promoter variants) for variant effect -prediction evaluation during training. -""" - -import logging -import urllib.request -from functools import partial -from pathlib import Path - -import pandas as pd -from biofoundation.data import Genome, transform_llr_clm, transform_llr_mlm -from biofoundation.model.base import Tokenizer -from datasets import Dataset, load_dataset - -log = logging.getLogger(__name__) - - -def download_genome(url: str, path: str | Path) -> Path: - """Download reference genome if not already present. - - Args: - url: URL to download genome from (e.g., Ensembl FTP) - path: Local path to save the genome file - - Returns: - Path to the downloaded genome file - """ - path = Path(path) - if path.exists(): - return path - - path.parent.mkdir(parents=True, exist_ok=True) - urllib.request.urlretrieve(url, path) # nosec B310 - return path - - -def load_traitgym_mendelian_promoter_dataset( - tokenizer: Tokenizer, - genome_path: str | Path, - dataset_name: str = "songlab/TraitGym", - dataset_config: str = "mendelian_traits", - window_size: int = 512, - cache_dir: str | Path = "data/traitgym_cache", - objective: str = "mlm", -) -> Dataset: - """Load and transform TraitGym Mendelian Promoter dataset for variant effect prediction. - - Loads the TraitGym dataset from HuggingFace, filters to non-exonic proximal - promoter variants, and applies the appropriate transform (transform_llr_mlm or - transform_llr_clm) based on the objective. - - The Genome is only loaded if the transformed dataset is not cached. - - Args: - tokenizer: Tokenizer implementing the biofoundation Tokenizer protocol - genome_path: Path to the reference genome file - dataset_name: HuggingFace dataset name - dataset_config: Dataset configuration (e.g., "mendelian_traits") - window_size: Size of the window around variants (must be even) - cache_dir: Directory to cache transformed dataset - objective: Training objective ("mlm" or "clm") - determines transform function - - Returns: - Transformed dataset with columns: input_ids, pos, ref, alt, label - """ - from datasets import load_from_disk - - # Create cache path based on config and objective (different transforms need separate caches) - cache_path = ( - Path(cache_dir) / f"{dataset_config}_mendelian_promoter_window{window_size}_{objective}" - ) - - # Check if cached transformed dataset exists - if cache_path.exists(): - log.info(f"Loading cached TraitGym Mendelian Promoter dataset from {cache_path}") - dataset = load_from_disk(str(cache_path)) - dataset.set_format(type="torch") - return dataset - - # Not cached - need to transform with genome - log.info(f"Loading TraitGym dataset: {dataset_name}/{dataset_config}") - dataset = load_dataset(dataset_name, dataset_config, split="test") # nosec B615 - - # Filter to non-exonic proximal promoter variants - log.info("Filtering to non-exonic proximal promoter variants...") - subset_url = ( - "https://huggingface.co/datasets/songlab/TraitGym/resolve/main/" - "mendelian_traits_matched_9/subset/nonexonic_AND_proximal.parquet" - ) - V = dataset.to_pandas() - subset = pd.read_parquet(subset_url) - V = V.merge(subset, on=["chrom", "pos", "ref", "alt"], how="inner") - log.info(f"Filtered dataset size: {len(V)} variants (from {len(dataset)})") - dataset = Dataset.from_pandas(V, preserve_index=False) - - log.info(f"Loading reference genome from {genome_path} (this may take a minute)...") - genome = Genome(genome_path) - - # We need to keep the label column for evaluation - original_columns = dataset.column_names - - # Select transform function based on objective - if objective == "mlm": - transform_func = transform_llr_mlm - elif objective == "clm": - transform_func = transform_llr_clm - else: - raise ValueError(f"Unknown objective: {objective}. Must be 'mlm' or 'clm'.") - - transform_fn = partial( - transform_func, - tokenizer=tokenizer, - genome=genome, - window_size=window_size, - ) - - # Transform the dataset - log.info("Transforming TraitGym Mendelian Promoter dataset...") - dataset = dataset.map( - transform_fn, - remove_columns=[c for c in original_columns if c != "label"], - ) - - # Save to cache - log.info(f"Saving transformed dataset to {cache_path}") - cache_path.parent.mkdir(parents=True, exist_ok=True) - dataset.save_to_disk(str(cache_path)) - - # Set format to PyTorch tensors for proper DataLoader collation - dataset.set_format(type="torch") - - return dataset diff --git a/glm_experiments/models/lm_lit_module.py b/glm_experiments/models/lm_lit_module.py index 7cc8437..a707e52 100644 --- a/glm_experiments/models/lm_lit_module.py +++ b/glm_experiments/models/lm_lit_module.py @@ -65,10 +65,11 @@ def __init__( optimizer: torch.optim.Optimizer, scheduler: torch.optim.lr_scheduler.LRScheduler, soft_masked_weight: float = 0.01, + evals: dict[str, dict] | None = None, ): super().__init__() - self.save_hyperparameters(logger=False) + self.save_hyperparameters(logger=False, ignore=["net"]) self.net = net self.soft_masked_weight = soft_masked_weight @@ -77,9 +78,45 @@ def __init__( self.adapter = self.create_adapter(net) self.loss_name = self.get_loss_name() - # CatMetrics for TraitGym Mendelian Promoter VEP evaluation - self.traitgym_mendelian_promoter_labels = CatMetric() - self.traitgym_mendelian_promoter_scores = CatMetric() + # Initialize dynamic eval metrics from config + self._eval_names: list[str] = [] + self._eval_metrics: dict[str, dict] = {} + + if evals: + self._setup_eval_metrics(evals) + + def _setup_eval_metrics(self, evals: list[dict]) -> None: + """Initialize eval metrics from configuration. + + Args: + evals: List of eval configurations (each with 'name' field) + """ + from glm_experiments.utils.metrics import get_metric, get_transform + + # Store eval names in list order (guaranteed consistent) + self._eval_names = [e["name"] for e in evals] + + # Create CatMetrics and config for each eval + for eval_config in evals: + eval_name = eval_config["name"] + + # Validate transform exists + transform_name = eval_config.get("transform", "identity") + get_transform(transform_name) # Raises ValueError if invalid + + # Validate metrics exist + metrics = eval_config.get("metrics", ["auprc"]) + for metric_name in metrics: + get_metric(metric_name) # Raises ValueError if invalid + + # Store config with CatMetrics + self._eval_metrics[eval_name] = { + "scores": CatMetric(), + "labels": CatMetric(), + "transform": transform_name, + "metrics": metrics, + "label_column": eval_config.get("label_column", "label"), + } def create_adapter(self, net: nn.Module) -> nn.Module: """Create biofoundation adapter (override in subclasses). @@ -100,17 +137,6 @@ def get_loss_name(self) -> str: """ raise NotImplementedError("Subclasses must implement get_loss_name") - def compute_vep_scores(self, batch: dict[str, torch.Tensor]) -> torch.Tensor: - """Compute variant effect prediction scores (override in subclasses). - - Args: - batch: Batch dict from TraitGym dataset (fields vary by objective) - - Returns: - Pathogenicity scores (higher = more pathogenic) - """ - raise NotImplementedError("Subclasses must implement compute_vep_scores") - def forward(self, input_ids: torch.Tensor, labels: torch.Tensor, soft_masked: torch.Tensor): """Forward pass through model.""" return self.net(input_ids, labels, soft_masked, self.soft_masked_weight) @@ -160,12 +186,12 @@ def training_step(self, batch: dict[str, torch.Tensor], batch_idx: int) -> torch def validation_step( self, batch: dict[str, torch.Tensor], batch_idx: int, dataloader_idx: int = 0 ) -> None: - """Validation step for LM and TraitGym Mendelian Promoter dataloaders. + """Validation step for LM and eval dataloaders. Args: batch: Batch dict (keys depend on dataloader) batch_idx: Batch index - dataloader_idx: 0 for LM validation, 1 for TraitGym Mendelian Promoter + dataloader_idx: 0 for LM validation, 1+ for eval datasets """ if dataloader_idx == 0: # LM validation @@ -197,29 +223,87 @@ def validation_step( add_dataloader_idx=False, sync_dist=True, ) - elif dataloader_idx == 1: - # TraitGym Mendelian Promoter VEP evaluation - # Data comes as PyTorch tensors from HuggingFace dataset with set_format("torch") - # Use objective-specific scoring function (override in subclasses) - scores = self.compute_vep_scores(batch) - self.traitgym_mendelian_promoter_scores.update(scores) - self.traitgym_mendelian_promoter_labels.update(batch["label"]) + else: + # Dynamic eval dataset handling + # dataloader_idx 1+ map to eval datasets in config order + eval_idx = dataloader_idx - 1 + + if eval_idx >= len(self._eval_names): + raise IndexError( + f"dataloader_idx={dataloader_idx} exceeds configured evals. " + f"Expected indices 0-{len(self._eval_names)} for {len(self._eval_names)} eval(s)." + ) + + eval_name = self._eval_names[eval_idx] + eval_config = self._eval_metrics[eval_name] + + # Compute raw LLR scores using objective-specific method + raw_scores = self._compute_raw_llr(batch) + + # Apply transform + from glm_experiments.utils.metrics import get_transform + + transform_fn = get_transform(eval_config["transform"]) + transformed_scores = transform_fn(raw_scores) + + # Update CatMetrics + label_col = eval_config["label_column"] + eval_config["scores"].update(transformed_scores) + eval_config["labels"].update(batch[label_col]) + + def _compute_raw_llr(self, batch: dict[str, torch.Tensor]) -> torch.Tensor: + """Compute raw LLR scores without transformation. + + This is the inverse of the old compute_vep_scores() - it returns raw LLR + without the hardcoded negation. + + Args: + batch: Batch dict from eval dataset (fields vary by objective) + + Returns: + Raw LLR scores (higher = more likely under model) + """ + raise NotImplementedError("Subclasses must implement _compute_raw_llr") def on_validation_epoch_end(self) -> None: - """Compute and log TraitGym Mendelian Promoter AUPRC at end of validation epoch.""" - # Only compute if we have TraitGym Mendelian Promoter data - if self.traitgym_mendelian_promoter_scores.update_count > 0: - scores = self.traitgym_mendelian_promoter_scores.compute().cpu().numpy() - labels = self.traitgym_mendelian_promoter_labels.compute().cpu().numpy() + """Compute and log metrics for all eval datasets.""" + from glm_experiments.utils.metrics import get_metric - auprc = average_precision_score(labels, scores) + for eval_name, eval_config in self._eval_metrics.items(): + # Skip if no data collected + if eval_config["scores"].update_count == 0: + continue + + # Compute accumulated scores and labels + scores = eval_config["scores"].compute().cpu().numpy() + labels = eval_config["labels"].compute().cpu().numpy() sample_size = len(labels) - log.info(f"TraitGym Mendelian Promoter: sample_size={sample_size}, AUPRC={auprc:.4f}") - self.log("val/traitgym_mendelian_promoter_auprc", auprc, prog_bar=True) + + # Compute and log each metric + for metric_name in eval_config["metrics"]: + metric_fn = get_metric(metric_name) + try: + metric_value = metric_fn(labels, scores) + + # Log to wandb/logger + log_key = f"val/{eval_name}_{metric_name}" + self.log( + log_key, + metric_value, + prog_bar=(metric_name == eval_config["metrics"][0]), + ) + + # Log to console + log.info( + f"{eval_name}: sample_size={sample_size}, " + f"{metric_name.upper()}={metric_value:.4f}" + ) + except Exception as e: + log.error(f"Failed to compute {metric_name} for {eval_name}: {e}") # Reset metrics for next epoch - self.traitgym_mendelian_promoter_scores.reset() - self.traitgym_mendelian_promoter_labels.reset() + eval_config["scores"].reset() + eval_config["labels"].reset() def configure_optimizers(self) -> dict[str, Any]: """Configure optimizer and scheduler.""" @@ -257,27 +341,22 @@ def get_loss_name(self) -> str: """Return MLM loss metric name.""" return "mlm_loss" - def compute_vep_scores(self, batch: dict[str, torch.Tensor]) -> torch.Tensor: - """Compute MLM variant effect prediction scores. - - Uses biofoundation's compute_llr_mlm function. + def _compute_raw_llr(self, batch: dict[str, torch.Tensor]) -> torch.Tensor: + """Compute raw MLM LLR scores (no transformation). Args: batch: Batch with keys {input_ids, pos, ref, alt, label} Returns: - Pathogenicity scores (higher = more pathogenic) + Raw LLR scores (higher = more likely under model) """ - # Compute LLR using biofoundation's MLM scorer - llr = compute_llr_mlm( + return compute_llr_mlm( model=self.adapter, input_ids=batch["input_ids"], pos=batch["pos"], ref=batch["ref"], alt=batch["alt"], ) - # Negate LLR for pathogenicity score (higher LLR = more likely, but we want score for pathogenic) - return -1 * llr class CLMLitModule(LMLitModule): @@ -297,22 +376,16 @@ def get_loss_name(self) -> str: """Return CLM loss metric name.""" return "clm_loss" - def compute_vep_scores(self, batch: dict[str, torch.Tensor]) -> torch.Tensor: - """Compute CLM variant effect prediction scores. - - Uses biofoundation's compute_llr_clm function. + def _compute_raw_llr(self, batch: dict[str, torch.Tensor]) -> torch.Tensor: + """Compute raw CLM LLR scores (no transformation). Args: batch: Batch with keys {input_ids, label} where input_ids is shape [B, 2, L] Returns: - Pathogenicity scores (higher = more pathogenic) + Raw LLR scores (higher = more likely under model) """ - # Compute LLR using biofoundation's CLM scorer - # For CLM, input_ids has shape [B, 2, L] where the 2 sequences are [ref, alt] - llr = compute_llr_clm( + return compute_llr_clm( model=self.adapter, input_ids=batch["input_ids"], ) - # Negate LLR for pathogenicity score (higher LLR = more likely, but we want score for pathogenic) - return -1 * llr diff --git a/glm_experiments/utils/metrics.py b/glm_experiments/utils/metrics.py new file mode 100644 index 0000000..ee9cc80 --- /dev/null +++ b/glm_experiments/utils/metrics.py @@ -0,0 +1,158 @@ +"""Metrics and transformations for variant effect prediction.""" + +import numpy as np +import torch +from scipy.stats import pearsonr, spearmanr +from sklearn.metrics import average_precision_score, roc_auc_score + +# ============================================================================ +# TRANSFORM FUNCTIONS +# ============================================================================ + + +def transform_minus(scores: torch.Tensor) -> torch.Tensor: + """Negate scores (higher LLR = more likely → higher score = more pathogenic). + + Args: + scores: Raw LLR scores from model + + Returns: + Negated scores + """ + return -1 * scores + + +def transform_identity(scores: torch.Tensor) -> torch.Tensor: + """No transformation (use raw scores). + + Args: + scores: Raw LLR scores from model + + Returns: + Unchanged scores + """ + return scores + + +def transform_abs(scores: torch.Tensor) -> torch.Tensor: + """Absolute value (magnitude of effect). + + Args: + scores: Raw LLR scores from model + + Returns: + Absolute value of scores + """ + return torch.abs(scores) + + +# Registry: string name -> function +TRANSFORMS = { + "minus": transform_minus, + "identity": transform_identity, + "abs": transform_abs, +} + + +def get_transform(name: str): + """Get transform function by name. + + Args: + name: Transform name (e.g., "minus", "identity", "abs") + + Returns: + Transform function + + Raises: + ValueError: If transform name not found + """ + if name not in TRANSFORMS: + available = ", ".join(sorted(TRANSFORMS.keys())) + raise ValueError(f"Unknown transform: '{name}'. Available: {available}") + return TRANSFORMS[name] + + +# ============================================================================ +# METRIC FUNCTIONS +# ============================================================================ + + +def metric_auprc(labels: np.ndarray, scores: np.ndarray) -> float: + """Compute AUPRC (Average Precision). + + Args: + labels: True binary labels + scores: Predicted scores + + Returns: + AUPRC value + """ + return average_precision_score(labels, scores) + + +def metric_auroc(labels: np.ndarray, scores: np.ndarray) -> float: + """Compute AUROC (ROC AUC). + + Args: + labels: True binary labels + scores: Predicted scores + + Returns: + AUROC value + """ + return roc_auc_score(labels, scores) + + +def metric_spearman(labels: np.ndarray, scores: np.ndarray) -> float: + """Compute Spearman correlation. + + Args: + labels: True continuous values + scores: Predicted scores + + Returns: + Spearman correlation coefficient + """ + corr, _ = spearmanr(scores, labels) + return corr + + +def metric_pearson(labels: np.ndarray, scores: np.ndarray) -> float: + """Compute Pearson correlation. + + Args: + labels: True continuous values + scores: Predicted scores + + Returns: + Pearson correlation coefficient + """ + corr, _ = pearsonr(scores, labels) + return corr + + +# Registry: string name -> function +METRICS = { + "auprc": metric_auprc, + "auroc": metric_auroc, + "spearman": metric_spearman, + "pearson": metric_pearson, +} + + +def get_metric(name: str): + """Get metric function by name. + + Args: + name: Metric name (e.g., "auprc", "auroc", "spearman", "pearson") + + Returns: + Metric function + + Raises: + ValueError: If metric name not found + """ + if name not in METRICS: + available = ", ".join(sorted(METRICS.keys())) + raise ValueError(f"Unknown metric: '{name}'. Available: {available}") + return METRICS[name] diff --git a/tests/test_traitgym.py b/tests/test_evals.py similarity index 66% rename from tests/test_traitgym.py rename to tests/test_evals.py index 02adc71..21fcf19 100644 --- a/tests/test_traitgym.py +++ b/tests/test_evals.py @@ -1,4 +1,4 @@ -"""Tests for TraitGym Mendelian Promoter variant dataset loading.""" +"""Tests for evaluation dataset loading.""" import tempfile from pathlib import Path @@ -7,11 +7,14 @@ import pytest import torch from biofoundation.model.adapters.hf import HFTokenizer +from datasets import Dataset from transformers import AutoTokenizer -from glm_experiments.data.traitgym import ( +from glm_experiments.data.evals import ( + EVAL_FILTERS, download_genome, - load_traitgym_mendelian_promoter_dataset, + filter_traitgym_promoter, + load_eval_dataset, ) @@ -50,15 +53,35 @@ def test_mask_token_id(self, hf_tokenizer): assert adapter.mask_token_id == hf_tokenizer.mask_token_id +class TestEvalFilters: + """Tests for evaluation dataset filter functions.""" + + def test_filter_registry_contains_expected_filters(self): + """Test that EVAL_FILTERS registry contains expected filter names.""" + assert "traitgym_promoter" in EVAL_FILTERS + assert "none" in EVAL_FILTERS + assert callable(EVAL_FILTERS["traitgym_promoter"]) + assert callable(EVAL_FILTERS["none"]) + + def test_none_filter_is_identity(self): + """Test that 'none' filter returns dataset unchanged.""" + + # Create a simple test dataset + data = {"col1": [1, 2, 3], "col2": ["a", "b", "c"]} + dataset = Dataset.from_dict(data) + + filtered = EVAL_FILTERS["none"](dataset) + + assert filtered is dataset # Should be same object (identity) + assert len(filtered) == len(dataset) + + class TestDownloadGenome: """Tests for download_genome function.""" - def test_download_genome_creates_file(self): - """Test that download_genome creates a file at the specified path.""" + def test_download_genome_auto_derives_path_from_url(self): + """Test that download_genome auto-derives path from URL basename.""" with tempfile.TemporaryDirectory() as tmpdir: - # Create a mock URL and test file - test_path = Path(tmpdir) / "test_genome.fa.gz" - # Mock urlretrieve to create a dummy file with patch("urllib.request.urlretrieve") as mock_retrieve: @@ -67,27 +90,32 @@ def create_file(url, path): mock_retrieve.side_effect = create_file - result = download_genome("http://example.com/genome.fa.gz", test_path) + result = download_genome("http://example.com/test_genome.fa.gz", tmpdir) - assert result == test_path - mock_retrieve.assert_called_once() + # Check that path is auto-derived from URL + expected_path = Path(tmpdir) / "test_genome.fa.gz" + assert result == expected_path + mock_retrieve.assert_called_once_with( + "http://example.com/test_genome.fa.gz", expected_path + ) def test_download_genome_skips_if_exists(self): """Test that download_genome skips download if file exists.""" with tempfile.TemporaryDirectory() as tmpdir: - test_path = Path(tmpdir) / "existing_genome.fa.gz" - test_path.touch() + # Create existing file + existing_file = Path(tmpdir) / "existing_genome.fa.gz" + existing_file.touch() with patch("urllib.request.urlretrieve") as mock_retrieve: - result = download_genome("http://example.com/genome.fa.gz", test_path) + result = download_genome("http://example.com/existing_genome.fa.gz", tmpdir) - assert result == test_path + assert result == existing_file mock_retrieve.assert_not_called() def test_download_genome_creates_parent_dirs(self): """Test that download_genome creates parent directories.""" with tempfile.TemporaryDirectory() as tmpdir: - test_path = Path(tmpdir) / "nested" / "dir" / "genome.fa.gz" + nested_dir = Path(tmpdir) / "nested" / "dir" with patch("urllib.request.urlretrieve") as mock_retrieve: @@ -96,20 +124,14 @@ def create_file(url, path): mock_retrieve.side_effect = create_file - result = download_genome("http://example.com/genome.fa.gz", test_path) - - assert test_path.parent.exists() + result = download_genome("http://example.com/genome.fa.gz", nested_dir) + assert nested_dir.exists() + assert result == nested_dir / "genome.fa.gz" -class TestLoadTraitgymMendelianPromoterDataset: - """Tests for load_traitgym_mendelian_promoter_dataset function. - Note: Tests that require the real genome file are marked with @pytest.mark.slow - and require the genome to be downloaded first. These tests verify end-to-end - functionality with real TraitGym Mendelian Promoter data. - - Unit tests use mocks to test the data loading logic without the genome dependency. - """ +class TestLoadTraitgymDataset: + """Tests for loading TraitGym dataset with load_eval_dataset.""" @pytest.fixture def tokenizer_adapter(self): @@ -119,7 +141,7 @@ def tokenizer_adapter(self): ) # nosec B615 return HFTokenizer(hf_tokenizer) - def test_load_traitgym_dataset_loads_raw_data(self, tokenizer_adapter): + def test_load_traitgym_dataset_loads_raw_data(self): """Test that TraitGym dataset can be loaded from HuggingFace.""" from datasets import load_dataset @@ -136,51 +158,6 @@ def test_load_traitgym_dataset_loads_raw_data(self, tokenizer_adapter): # Check we have data assert len(dataset) > 0 - @pytest.mark.slow - @pytest.mark.skipif( - not Path("data/Homo_sapiens.GRCh38.dna_sm.toplevel.fa.gz").exists(), - reason="Reference genome not downloaded. Run prepare_data() first.", - ) - def test_load_traitgym_mendelian_promoter_dataset_with_real_genome(self, tokenizer_adapter): - """Test load_traitgym_mendelian_promoter_dataset with real genome file. - - Requires the reference genome to be downloaded first. - """ - from datasets import Dataset - - dataset = load_traitgym_mendelian_promoter_dataset( - tokenizer=tokenizer_adapter, - genome_path="data/Homo_sapiens.GRCh38.dna_sm.toplevel.fa.gz", - dataset_name="songlab/TraitGym", - dataset_config="mendelian_traits", - window_size=512, - ) - - assert isinstance(dataset, Dataset) - - # Check expected columns from transform_llr_mlm - assert "input_ids" in dataset.column_names - assert "pos" in dataset.column_names - assert "ref" in dataset.column_names - assert "alt" in dataset.column_names - assert "label" in dataset.column_names - - # Get first example and verify format - example = dataset[0] - - # Check input_ids has correct length - # Note: HuggingFace datasets stores tensors as lists - input_ids = example["input_ids"] - assert len(input_ids) == 512 - - # Check pos is a tensor in valid range (set_format("torch") returns tensors) - assert isinstance(example["pos"], torch.Tensor) - assert example["pos"].item() == 256 # Center position for window_size=512 - - # Check ref and alt are tensors (token IDs) - assert isinstance(example["ref"], torch.Tensor) - assert isinstance(example["alt"], torch.Tensor) - class TestDNADataModuleWithTraitGymMendelianPromoter: """Tests for DNADataModule with TraitGym Mendelian Promoter evaluation.""" @@ -211,7 +188,7 @@ def test_datamodule_evals_none_by_default(self): dm = MLMDataModule() assert dm.hparams.evals is None - assert dm.data_val_traitgym_mendelian_promoter is None + assert dm.eval_datasets == {} def test_val_dataloader_returns_single_loader_without_evals(self): """Test that val_dataloader returns single DataLoader without evals.""" @@ -227,7 +204,7 @@ def test_val_dataloader_returns_single_loader_without_evals(self): # Mock the data_val attribute dm.data_val = [{"input_ids": torch.zeros(10), "labels": torch.zeros(10)}] - dm.data_val_traitgym_mendelian_promoter = None + dm.eval_datasets = {} dm.batch_size_per_device = 32 result = dm.val_dataloader() @@ -254,9 +231,11 @@ def test_val_dataloader_returns_list_with_evals(self): # Mock the data attributes dm.data_val = [{"input_ids": torch.zeros(10), "labels": torch.zeros(10)}] - dm.data_val_traitgym_mendelian_promoter = [ - {"input_ids": torch.zeros(512), "pos": 256, "ref": 1, "alt": 2, "label": 0} - ] + dm.eval_datasets = { + "traitgym_mendelian_promoter": [ + {"input_ids": torch.zeros(512), "pos": 256, "ref": 1, "alt": 2, "label": 0} + ] + } dm.batch_size_per_device = 32 result = dm.val_dataloader() diff --git a/tests/test_lm_lit_module.py b/tests/test_lm_lit_module.py index 0ce0f5a..ec9e236 100644 --- a/tests/test_lm_lit_module.py +++ b/tests/test_lm_lit_module.py @@ -16,7 +16,10 @@ def mlm_lit_module(): """Create MLMLitModule from config.""" with initialize(version_base="1.3", config_path="../configs"): - cfg = compose(config_name="train", overrides=["model=bert_bytenet_small"]) + cfg = compose( + config_name="train", + overrides=["model=bert_bytenet_small", "data=gpn_animal_promoter"], + ) import hydra @@ -144,6 +147,7 @@ def test_mlm_lit_module_save_hyperparameters(): assert hasattr(model, "hparams") assert "optimizer" in model.hparams assert "scheduler" in model.hparams + assert "evals" in model.hparams # New parameter # net should NOT be in hparams assert "net" not in model.hparams @@ -179,9 +183,11 @@ def test_validation_step_traitgym_mendelian_promoter(mlm_lit_module): # Run validation step with dataloader_idx=1 (TraitGym Mendelian Promoter) mlm_lit_module.validation_step(batch, batch_idx=0, dataloader_idx=1) - # Check that metrics were updated - assert mlm_lit_module.traitgym_mendelian_promoter_scores.update_count == 1 - assert mlm_lit_module.traitgym_mendelian_promoter_labels.update_count == 1 + # Check that metrics were updated using new structure + eval_name = "traitgym_mendelian_promoter" + assert eval_name in mlm_lit_module._eval_metrics + assert mlm_lit_module._eval_metrics[eval_name]["scores"].update_count == 1 + assert mlm_lit_module._eval_metrics[eval_name]["labels"].update_count == 1 def test_on_validation_epoch_end_computes_auprc(mlm_lit_module): @@ -190,15 +196,16 @@ def test_on_validation_epoch_end_computes_auprc(mlm_lit_module): scores = torch.tensor([0.1, 0.4, 0.6, 0.9]) labels = torch.tensor([0, 0, 1, 1]) - mlm_lit_module.traitgym_mendelian_promoter_scores.update(scores) - mlm_lit_module.traitgym_mendelian_promoter_labels.update(labels) + eval_name = "traitgym_mendelian_promoter" + mlm_lit_module._eval_metrics[eval_name]["scores"].update(scores) + mlm_lit_module._eval_metrics[eval_name]["labels"].update(labels) # Run epoch end mlm_lit_module.on_validation_epoch_end() # Metrics should be reset after computation - assert mlm_lit_module.traitgym_mendelian_promoter_scores.update_count == 0 - assert mlm_lit_module.traitgym_mendelian_promoter_labels.update_count == 0 + assert mlm_lit_module._eval_metrics[eval_name]["scores"].update_count == 0 + assert mlm_lit_module._eval_metrics[eval_name]["labels"].update_count == 0 def test_validation_step_lm_still_works(mlm_lit_module): diff --git a/tests/test_metrics.py b/tests/test_metrics.py new file mode 100644 index 0000000..c2b6bd1 --- /dev/null +++ b/tests/test_metrics.py @@ -0,0 +1,124 @@ +"""Tests for metrics and transformations.""" + +import numpy as np +import pytest +import torch + +from glm_experiments.utils.metrics import ( + METRICS, + TRANSFORMS, + get_metric, + get_transform, + metric_auprc, + metric_auroc, + metric_pearson, + metric_spearman, + transform_abs, + transform_identity, + transform_minus, +) + + +class TestTransforms: + """Test transform functions.""" + + def test_transform_minus(self): + """Test negation transform.""" + scores = torch.tensor([1.0, -2.0, 3.0]) + result = transform_minus(scores) + expected = torch.tensor([-1.0, 2.0, -3.0]) + assert torch.allclose(result, expected) + + def test_transform_identity(self): + """Test identity transform.""" + scores = torch.tensor([1.0, -2.0, 3.0]) + result = transform_identity(scores) + assert torch.allclose(result, scores) + + def test_transform_abs(self): + """Test absolute value transform.""" + scores = torch.tensor([1.0, -2.0, 3.0]) + result = transform_abs(scores) + expected = torch.tensor([1.0, 2.0, 3.0]) + assert torch.allclose(result, expected) + + def test_get_transform_valid(self): + """Test getting valid transform functions.""" + assert get_transform("minus") == transform_minus + assert get_transform("identity") == transform_identity + assert get_transform("abs") == transform_abs + + def test_get_transform_invalid(self): + """Test getting invalid transform raises ValueError.""" + with pytest.raises(ValueError, match="Unknown transform: 'invalid'"): + get_transform("invalid") + + def test_transforms_registry_complete(self): + """Test that TRANSFORMS registry contains all expected transforms.""" + expected_transforms = {"minus", "identity", "abs"} + assert set(TRANSFORMS.keys()) == expected_transforms + + +class TestMetrics: + """Test metric functions.""" + + def test_metric_auprc(self): + """Test AUPRC metric.""" + labels = np.array([0, 0, 1, 1]) + scores = np.array([0.1, 0.4, 0.35, 0.8]) + result = metric_auprc(labels, scores) + assert 0.0 <= result <= 1.0 + # Perfect separation should give high AUPRC + perfect_scores = np.array([0.0, 0.0, 1.0, 1.0]) + perfect_result = metric_auprc(labels, perfect_scores) + assert perfect_result > 0.9 + + def test_metric_auroc(self): + """Test AUROC metric.""" + labels = np.array([0, 0, 1, 1]) + scores = np.array([0.1, 0.4, 0.35, 0.8]) + result = metric_auroc(labels, scores) + assert 0.0 <= result <= 1.0 + # Perfect separation should give AUROC = 1.0 + perfect_scores = np.array([0.0, 0.0, 1.0, 1.0]) + perfect_result = metric_auroc(labels, perfect_scores) + assert perfect_result == 1.0 + + def test_metric_spearman(self): + """Test Spearman correlation metric.""" + labels = np.array([1.0, 2.0, 3.0, 4.0, 5.0]) + scores = np.array([1.1, 1.9, 3.2, 3.8, 5.1]) + result = metric_spearman(labels, scores) + assert -1.0 <= result <= 1.0 + # Perfect monotonic relationship should give correlation ≈ 1.0 + perfect_scores = np.array([1.0, 2.0, 3.0, 4.0, 5.0]) + perfect_result = metric_spearman(labels, perfect_scores) + assert np.isclose(perfect_result, 1.0) + + def test_metric_pearson(self): + """Test Pearson correlation metric.""" + labels = np.array([1.0, 2.0, 3.0, 4.0, 5.0]) + scores = np.array([1.1, 1.9, 3.2, 3.8, 5.1]) + result = metric_pearson(labels, scores) + assert -1.0 <= result <= 1.0 + # Perfect linear relationship should give correlation = 1.0 + perfect_scores = np.array([1.0, 2.0, 3.0, 4.0, 5.0]) + perfect_result = metric_pearson(labels, perfect_scores) + assert np.isclose(perfect_result, 1.0) + + def test_get_metric_valid(self): + """Test 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