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b/tests/__regressions__/linearGaussian_npse_test/test_npse_snapshot/test_npse_snapshot_uniform_prior_dim_3_vp_jac_gauss_ode_trials_1_.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e824ef3a94bf7e9af03af919685f0dfa2514c720ac1424c128f81fda5f41bab1 +size 233 diff --git a/tests/__regressions__/linearGaussian_npse_test/test_npse_snapshot/test_npse_snapshot_uniform_prior_dim_3_vp_jac_gauss_sde_trials_1_.npz b/tests/__regressions__/linearGaussian_npse_test/test_npse_snapshot/test_npse_snapshot_uniform_prior_dim_3_vp_jac_gauss_sde_trials_1_.npz new file mode 100644 index 000000000..6583f9d80 --- /dev/null +++ b/tests/__regressions__/linearGaussian_npse_test/test_npse_snapshot/test_npse_snapshot_uniform_prior_dim_3_vp_jac_gauss_sde_trials_1_.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4f97c810903311ced36acaef4922952b8c7622a4f9df88f45208e85b9aa4f0d1 +size 234 diff --git a/tests/conftest.py b/tests/conftest.py index 1fb1e54ff..09adaab20 100644 --- a/tests/conftest.py +++ b/tests/conftest.py @@ -5,6 +5,7 @@ import shutil from pathlib import Path from shutil import rmtree +from typing import Any import pandas as pd import pytest @@ -76,6 +77,8 @@ def pytest_addoption(parser): default=None, help="Run mini-benchmark tests with specified mode", ) + parser.addini("datadir", "datadir for pytest-regressions") + parser.addini("original_datadir", "original_datadir for pytest-regressions") parser.addoption( "--bm-num-simulations", @@ -267,3 +270,48 @@ def pytest_sessionfinish(session): session_results_df.to_csv(results_file) else: session_results_df.to_csv('./.bm_results/results_%s.csv' % suffix) + + +def _get_test_based_data_dir(request: Any, ini_defined_path: str): + """ + Constructs a directory path for storing test-specific data. + + Args: + request (Any): The pytest request object, providing access to test metadata. + ini_defined_path (str): The name of the pytest.ini configuration key defining + the base directory. + + Returns: + Path: The computed path where test data should be stored. + """ + config = request.config + root_path = config.rootpath.resolve() + + # Get the test root directory from pytest.ini (typically "tests/") + test_root = (root_path / Path(config.getini('testpaths')[0])).resolve() + + # Get the base directory for regression data (e.g., "tests/__regressions__") + regression_root = (root_path / Path(config.getini(ini_defined_path))).resolve() + + # Get the test file's relative path within the test root directory + test_file_relative_path = Path(request.node.fspath).relative_to(test_root) + + # Extract the base test function name (handles parameterized tests correctly) + test_function_name = request.node.originalname + + # Construct the test-specific data directory path + function_data_dir = ( + regression_root / test_file_relative_path.with_suffix("") / test_function_name + ) + + return function_data_dir + + +@pytest.fixture +def datadir(request) -> Path: + return _get_test_based_data_dir(request, "datadir") + + +@pytest.fixture +def original_datadir(request) -> Path: + return _get_test_based_data_dir(request, "original_datadir") diff --git a/tests/linearGaussian_npse_test.py b/tests/linearGaussian_npse_test.py new file mode 100644 index 000000000..50eb3f0f6 --- /dev/null +++ b/tests/linearGaussian_npse_test.py @@ -0,0 +1,366 @@ +from dataclasses import dataclass +from itertools import product +from typing import List, Literal, Optional, Tuple + +import pytest +from torch import eye, ones, zeros +from torch.distributions import MultivariateNormal + +from sbi import utils as utils +from sbi.inference import NPSE +from sbi.inference.posteriors.vector_field_posterior import VectorFieldPosterior +from sbi.simulators import linear_gaussian +from sbi.simulators.linear_gaussian import ( + samples_true_posterior_linear_gaussian_uniform_prior, + true_posterior_linear_gaussian_mvn_prior, +) +from sbi.utils.metrics import check_c2st +from sbi.utils.torchutils import BoxUniform + +from .test_utils import get_dkl_gaussian_prior + +IID_METHODS = ["fnpe", "gauss", "auto_gauss", "jac_gauss"] +NUM_DIM = [1, 2, 3] +NUM_TRIAL = [1, 3, 8, 16] +PRIOR_TYPE = ["gaussian", "uniform", None] +SAMPLING_METHODS = ["sde", "ode"] +SDE_TYPE = ["vp", "ve", "subvp"] + + +@dataclass(frozen=True) +class NpseTrainingTestCase: + """Defines a NPSE training test case.""" + + num_dim: int + prior_type: Optional[str] + sde_type: Literal["vp", "ve", "subvp"] + + def __str__(self): + return f"{self.prior_type}_prior-dim_{self.num_dim}-{self.sde_type}" + + @property + def likelihood_shift(self): + return -ones(self.num_dim) + + @property + def likelihood_cov(self): + return 0.3 * eye(self.num_dim) + + @property + def prior_mean(self): + if self.prior_type == "gaussian": + return zeros(self.num_dim) + else: + return None + + @property + def prior_cov(self): + if self.prior_type == "gaussian": + return eye(self.num_dim) + else: + return None + + @property + def prior(self): + if self.prior_type == "gaussian": + prior = MultivariateNormal( + loc=self.prior_mean, covariance_matrix=self.prior_cov + ) + elif self.prior_type == "uniform": + prior = utils.BoxUniform( + -2.0 * ones(self.num_dim), 2.0 * ones(self.num_dim) + ) + elif self.prior_type is None: + prior = None + else: + raise NotImplementedError(f"Unsupported prior type: {self.prior_type}") + return prior + + def _get_default_prior(self): + if self.prior is not None: + return self.prior + else: + return BoxUniform(-2.0 * ones(self.num_dim), 2.0 * ones(self.num_dim)) + + def get_training_data(self, num_simulations: int): + theta = self._get_default_prior().sample((num_simulations,)) + x = linear_gaussian(theta, self.likelihood_shift, self.likelihood_cov) + return theta, x + + def get_target_samples(self, num_samples: int, x_o): + if self.prior_type == "gaussian": + gt_posterior = true_posterior_linear_gaussian_mvn_prior( + x_o, + self.likelihood_shift, + self.likelihood_cov, + self.prior_mean, # type: ignore + self.prior_cov, # type: ignore + ) + target_samples = gt_posterior.sample((num_samples,)) + elif self.prior_type in {"uniform", None}: + prior: BoxUniform = self._get_default_prior() # type: ignore + target_samples = samples_true_posterior_linear_gaussian_uniform_prior( + x_o, + self.likelihood_shift, + self.likelihood_cov, + prior=prior, + num_samples=num_samples, + ) + else: + raise NotImplementedError(f"Unsupported prior type: {self.prior_type}") + return target_samples + + +@dataclass(frozen=True) +class NpseSamplingTestCase: + iid_method: str + sampling_method: str + num_trials: int + + def __str__(self): + return f"{self.iid_method}-{self.sampling_method}-trials_{self.num_trials}" + + +training_test_cases_gaussian = [ + NpseTrainingTestCase(1, "gaussian", "vp"), + NpseTrainingTestCase(1, "gaussian", "ve"), + NpseTrainingTestCase(2, "gaussian", "ve"), + NpseTrainingTestCase(2, "gaussian", "vp"), + NpseTrainingTestCase(2, "gaussian", "subvp"), +] + +training_test_cases_uniform = [ + NpseTrainingTestCase(2, "uniform", "ve"), + NpseTrainingTestCase(2, "uniform", "vp"), + NpseTrainingTestCase(2, "uniform", "subvp"), + NpseTrainingTestCase(3, "uniform", "ve"), + NpseTrainingTestCase(3, "uniform", "vp"), + NpseTrainingTestCase(3, "uniform", "subvp"), +] + + +training_test_cases_all = training_test_cases_gaussian + training_test_cases_uniform + +sampling_test_cases_1_trial = [ + NpseSamplingTestCase(iid, sampling, 1) + for iid, sampling in product(IID_METHODS, SAMPLING_METHODS) +] + +sampling_test_cases_n_trials = [ + NpseSamplingTestCase("fnpe", "sde", 3), + NpseSamplingTestCase("gauss", "sde", 3), + NpseSamplingTestCase("auto_gauss", "sde", 3), + NpseSamplingTestCase("jac_gauss", "sde", 3), + NpseSamplingTestCase("fnpe", "sde", 8), + NpseSamplingTestCase("gauss", "sde", 8), + NpseSamplingTestCase("auto_gauss", "sde", 8), + NpseSamplingTestCase("jac_gauss", "sde", 8), +] + +sampling_test_cases_all = sampling_test_cases_1_trial + sampling_test_cases_n_trials + + +def _get_regression_cases() -> List[Tuple[NpseTrainingTestCase, NpseSamplingTestCase]]: + """ + # ToDO check if there is a bug for prior_type='uniform' and num_trial>1 + # ToDO validate bug for combination sde_type='ode' and num_trial>1 + # ToDO investigate non-determinism for prior_type=None, dim>= 2, ve, auto/jac_gauss + To make the regression tests run fast enough, we exclude certain combinations + :return: list of combinations of training and sampling test cases + """ + all_train = [ + NpseTrainingTestCase(num_dim, prior_type, sde_type) # type: ignore + for num_dim, prior_type, sde_type in product(NUM_DIM, PRIOR_TYPE, SDE_TYPE) + ] + all_sample = [ + NpseSamplingTestCase(iid_method, sampling_method, num_trials) + for iid_method, sampling_method, num_trials in product( + IID_METHODS, SAMPLING_METHODS, NUM_TRIAL + ) + ] + all_combinations = product(all_train, all_sample) + + is_uniform = lambda t: t.prior_type == "uniform" + too_many_trial = lambda s: s.num_trials > 1 + is_ode = lambda s: s.sampling_method == "ode" + + is_non_deterministic = ( + lambda t, s: t.prior_type is None + and t.sde_type == "ve" + and t.num_dim >= 2 + and s.iid_method in {"auto_gauss", "jac_gauss"} + and s.num_trials >= 16 + ) + + exclude_cond = lambda t, s: ( + (is_uniform(t) or is_ode(s)) and too_many_trial(s) + ) or is_non_deterministic(t, s) + combinations = [] + for train_case, sampling_case in all_combinations: + if not exclude_cond(train_case, sampling_case): + combinations.append((train_case, sampling_case)) + return combinations + + +def _train_npse( + test_case: NpseTrainingTestCase, + num_simulations, + stop_after_epochs=None, + training_batch_size=None, + max_num_epochs=None, +): + inference = NPSE( + prior=test_case.prior, show_progress_bars=True, sde_type=test_case.sde_type + ) + theta, x = test_case.get_training_data(num_simulations) + + kwargs = {} + if stop_after_epochs is not None: + kwargs["stop_after_epochs"] = stop_after_epochs + if training_batch_size is not None: + kwargs["training_batch_size"] = training_batch_size + if max_num_epochs is not None: + kwargs["max_num_epochs"] = max_num_epochs + + score_estimator = inference.append_simulations(theta, x).train(**kwargs) + return inference, score_estimator + + +def _build_posterior(inference, score_estimator, x_o, prior=None, sample_with=None): + kwargs = {} + if prior is not None: + kwargs["prior"] = prior + if sample_with is not None: + kwargs["sample_with"] = sample_with + + posterior = inference.build_posterior(score_estimator, **kwargs) + posterior.set_default_x(x_o) + return posterior + + +@pytest.fixture(scope="module") +def npse_trained_model(request): + # TODO: Move those up to top of file as global constants for better visibility. + num_simulations = 5_000 + stop_after_epochs = 200 + training_batch_size = 100 + test_case: NpseTrainingTestCase = request.param + inference = NPSE( + test_case.prior, sde_type=test_case.sde_type, show_progress_bars=True + ) + theta, x = test_case.get_training_data(num_simulations) + inference.append_simulations(theta, x) + inference, score_estimator = _train_npse( + test_case, num_simulations, stop_after_epochs, training_batch_size + ) + return inference, score_estimator, test_case + + +@pytest.mark.slow +@pytest.mark.parametrize( + "npse_trained_model", training_test_cases_all, indirect=True, ids=str +) +@pytest.mark.parametrize("sampling_test_case", sampling_test_cases_all, ids=str) +def test_c2st(npse_trained_model, sampling_test_case: NpseSamplingTestCase): + num_samples = 1_000 + inference, score_estimator, test_case = npse_trained_model + x_o = zeros(sampling_test_case.num_trials, test_case.num_dim) + posterior = _build_posterior( + inference, + score_estimator, + x_o, + prior=test_case.prior, + sample_with=sampling_test_case.sampling_method, + ) + npse_samples = posterior.sample( + (num_samples,), iid_method=sampling_test_case.iid_method + ) + check_c2st( + npse_samples, + test_case.get_target_samples(npse_samples.shape[0], x_o), + alg=f"npse-{test_case.sde_type or 'vp'}-{test_case.prior_type}" + f"-{test_case.num_dim}D-{sampling_test_case.sampling_method}", + tol=0.05 * min(sampling_test_case.num_trials, 8), + ) + + +@pytest.mark.slow +@pytest.mark.parametrize( + "npse_trained_model", training_test_cases_gaussian, indirect=True, ids=str +) +def test_kld_gaussian(npse_trained_model): + # For the Gaussian prior, we compute the KLd between ground truth and + # posterior. + inference, score_estimator, test_case = npse_trained_model + x_o = zeros(1, test_case.num_dim) + posterior = _build_posterior(inference, score_estimator, x_o) + dkl = get_dkl_gaussian_prior( + posterior, + x_o[0], + test_case.likelihood_shift, + test_case.likelihood_cov, + test_case.prior_mean, + test_case.prior_cov, + ) + max_dkl = 0.15 + assert dkl < max_dkl, f"D-KL={dkl} is more than 2std above the average performance." + + +@pytest.mark.slow +@pytest.mark.parametrize( + "npse_trained_model", training_test_cases_gaussian, indirect=True, ids=str +) +def test_npse_map(npse_trained_model): + inference, score_estimator, test_case = npse_trained_model + x_o = zeros(1, test_case.num_dim) + gt_posterior = true_posterior_linear_gaussian_mvn_prior( + x_o, + test_case.likelihood_shift, + test_case.likelihood_cov, + test_case.prior_mean, + test_case.prior_cov, + ) + + map_ = ( + inference.build_posterior() + .set_default_x(x_o) + .map(show_progress_bars=True, num_iter=5) + ) + assert ((map_ - gt_posterior.mean) ** 2).sum() < 0.5, "MAP is not close to GT." + + +@pytest.mark.parametrize( + "training_test_case, sampling_test_case", _get_regression_cases(), ids=str +) +def test_npse_snapshot( + sampling_test_case: NpseSamplingTestCase, + training_test_case: NpseTrainingTestCase, + ndarrays_regression, +): + num_simulations = 5 + num_samples = 2 + steps = 5 + + inference, score_estimator = _train_npse( + training_test_case, + num_simulations, + stop_after_epochs=1, + max_num_epochs=1, + training_batch_size=None, + ) + x_o = zeros(sampling_test_case.num_trials, training_test_case.num_dim) + posterior: VectorFieldPosterior = _build_posterior( + inference, + score_estimator, + x_o, + prior=training_test_case.prior, + sample_with=sampling_test_case.sampling_method, + ) # type: ignore + samples = posterior.sample( + (num_samples,), + iid_method=sampling_test_case.iid_method, # type: ignore + steps=steps, + ) + ndarrays_regression.check( + {'values': samples.numpy()}, default_tolerance=dict(atol=1e-3, rtol=1e-2) + )