import warnings import numpy as np import pickle import copy import pytest import sklearn from sklearn.datasets import make_regression from sklearn.isotonic import ( check_increasing, isotonic_regression, IsotonicRegression, _make_unique, ) from sklearn.utils.validation import check_array from sklearn.utils._testing import ( assert_allclose, assert_array_equal, assert_array_almost_equal, ) from sklearn.utils import shuffle from scipy.special import expit def test_permutation_invariance(): # check that fit is permutation invariant. # regression test of missing sorting of sample-weights ir = IsotonicRegression() x = [1, 2, 3, 4, 5, 6, 7] y = [1, 41, 51, 1, 2, 5, 24] sample_weight = [1, 2, 3, 4, 5, 6, 7] x_s, y_s, sample_weight_s = shuffle(x, y, sample_weight, random_state=0) y_transformed = ir.fit_transform(x, y, sample_weight=sample_weight) y_transformed_s = ir.fit(x_s, y_s, sample_weight=sample_weight_s).transform(x) assert_array_equal(y_transformed, y_transformed_s) def test_check_increasing_small_number_of_samples(): x = [0, 1, 2] y = [1, 1.1, 1.05] with warnings.catch_warnings(): warnings.simplefilter("error", UserWarning) is_increasing = check_increasing(x, y) assert is_increasing def test_check_increasing_up(): x = [0, 1, 2, 3, 4, 5] y = [0, 1.5, 2.77, 8.99, 8.99, 50] # Check that we got increasing=True and no warnings with warnings.catch_warnings(): warnings.simplefilter("error", UserWarning) is_increasing = check_increasing(x, y) assert is_increasing def test_check_increasing_up_extreme(): x = [0, 1, 2, 3, 4, 5] y = [0, 1, 2, 3, 4, 5] # Check that we got increasing=True and no warnings with warnings.catch_warnings(): warnings.simplefilter("error", UserWarning) is_increasing = check_increasing(x, y) assert is_increasing def test_check_increasing_down(): x = [0, 1, 2, 3, 4, 5] y = [0, -1.5, -2.77, -8.99, -8.99, -50] # Check that we got increasing=False and no warnings with warnings.catch_warnings(): warnings.simplefilter("error", UserWarning) is_increasing = check_increasing(x, y) assert not is_increasing def test_check_increasing_down_extreme(): x = [0, 1, 2, 3, 4, 5] y = [0, -1, -2, -3, -4, -5] # Check that we got increasing=False and no warnings with warnings.catch_warnings(): warnings.simplefilter("error", UserWarning) is_increasing = check_increasing(x, y) assert not is_increasing def test_check_ci_warn(): x = [0, 1, 2, 3, 4, 5] y = [0, -1, 2, -3, 4, -5] # Check that we got increasing=False and CI interval warning msg = "interval" with pytest.warns(UserWarning, match=msg): is_increasing = check_increasing(x, y) assert not is_increasing def test_isotonic_regression(): y = np.array([3, 7, 5, 9, 8, 7, 10]) y_ = np.array([3, 6, 6, 8, 8, 8, 10]) assert_array_equal(y_, isotonic_regression(y)) y = np.array([10, 0, 2]) y_ = np.array([4, 4, 4]) assert_array_equal(y_, isotonic_regression(y)) x = np.arange(len(y)) ir = IsotonicRegression(y_min=0.0, y_max=1.0) ir.fit(x, y) assert_array_equal(ir.fit(x, y).transform(x), ir.fit_transform(x, y)) assert_array_equal(ir.transform(x), ir.predict(x)) # check that it is immune to permutation perm = np.random.permutation(len(y)) ir = IsotonicRegression(y_min=0.0, y_max=1.0) assert_array_equal(ir.fit_transform(x[perm], y[perm]), ir.fit_transform(x, y)[perm]) assert_array_equal(ir.transform(x[perm]), ir.transform(x)[perm]) # check we don't crash when all x are equal: ir = IsotonicRegression() assert_array_equal(ir.fit_transform(np.ones(len(x)), y), np.mean(y)) def test_isotonic_regression_ties_min(): # Setup examples with ties on minimum x = [1, 1, 2, 3, 4, 5] y = [1, 2, 3, 4, 5, 6] y_true = [1.5, 1.5, 3, 4, 5, 6] # Check that we get identical results for fit/transform and fit_transform ir = IsotonicRegression() ir.fit(x, y) assert_array_equal(ir.fit(x, y).transform(x), ir.fit_transform(x, y)) assert_array_equal(y_true, ir.fit_transform(x, y)) def test_isotonic_regression_ties_max(): # Setup examples with ties on maximum x = [1, 2, 3, 4, 5, 5] y = [1, 2, 3, 4, 5, 6] y_true = [1, 2, 3, 4, 5.5, 5.5] # Check that we get identical results for fit/transform and fit_transform ir = IsotonicRegression() ir.fit(x, y) assert_array_equal(ir.fit(x, y).transform(x), ir.fit_transform(x, y)) assert_array_equal(y_true, ir.fit_transform(x, y)) def test_isotonic_regression_ties_secondary_(): """ Test isotonic regression fit, transform and fit_transform against the "secondary" ties method and "pituitary" data from R "isotone" package, as detailed in: J. d. Leeuw, K. Hornik, P. Mair, Isotone Optimization in R: Pool-Adjacent-Violators Algorithm (PAVA) and Active Set Methods Set values based on pituitary example and the following R command detailed in the paper above: > library("isotone") > data("pituitary") > res1 <- gpava(pituitary$age, pituitary$size, ties="secondary") > res1$x `isotone` version: 1.0-2, 2014-09-07 R version: R version 3.1.1 (2014-07-10) """ x = [8, 8, 8, 10, 10, 10, 12, 12, 12, 14, 14] y = [21, 23.5, 23, 24, 21, 25, 21.5, 22, 19, 23.5, 25] y_true = [ 22.22222, 22.22222, 22.22222, 22.22222, 22.22222, 22.22222, 22.22222, 22.22222, 22.22222, 24.25, 24.25, ] # Check fit, transform and fit_transform ir = IsotonicRegression() ir.fit(x, y) assert_array_almost_equal(ir.transform(x), y_true, 4) assert_array_almost_equal(ir.fit_transform(x, y), y_true, 4) def test_isotonic_regression_with_ties_in_differently_sized_groups(): """ Non-regression test to handle issue 9432: https://github.com/scikit-learn/scikit-learn/issues/9432 Compare against output in R: > library("isotone") > x <- c(0, 1, 1, 2, 3, 4) > y <- c(0, 0, 1, 0, 0, 1) > res1 <- gpava(x, y, ties="secondary") > res1$x `isotone` version: 1.1-0, 2015-07-24 R version: R version 3.3.2 (2016-10-31) """ x = np.array([0, 1, 1, 2, 3, 4]) y = np.array([0, 0, 1, 0, 0, 1]) y_true = np.array([0.0, 0.25, 0.25, 0.25, 0.25, 1.0]) ir = IsotonicRegression() ir.fit(x, y) assert_array_almost_equal(ir.transform(x), y_true) assert_array_almost_equal(ir.fit_transform(x, y), y_true) def test_isotonic_regression_reversed(): y = np.array([10, 9, 10, 7, 6, 6.1, 5]) y_ = IsotonicRegression(increasing=False).fit_transform(np.arange(len(y)), y) assert_array_equal(np.ones(y_[:-1].shape), ((y_[:-1] - y_[1:]) >= 0)) def test_isotonic_regression_auto_decreasing(): # Set y and x for decreasing y = np.array([10, 9, 10, 7, 6, 6.1, 5]) x = np.arange(len(y)) # Create model and fit_transform ir = IsotonicRegression(increasing="auto") with warnings.catch_warnings(record=True) as w: warnings.simplefilter("always") y_ = ir.fit_transform(x, y) # work-around for pearson divide warnings in scipy <= 0.17.0 assert all(["invalid value encountered in " in str(warn.message) for warn in w]) # Check that relationship decreases is_increasing = y_[0] < y_[-1] assert not is_increasing def test_isotonic_regression_auto_increasing(): # Set y and x for decreasing y = np.array([5, 6.1, 6, 7, 10, 9, 10]) x = np.arange(len(y)) # Create model and fit_transform ir = IsotonicRegression(increasing="auto") with warnings.catch_warnings(record=True) as w: warnings.simplefilter("always") y_ = ir.fit_transform(x, y) # work-around for pearson divide warnings in scipy <= 0.17.0 assert all(["invalid value encountered in " in str(warn.message) for warn in w]) # Check that relationship increases is_increasing = y_[0] < y_[-1] assert is_increasing def test_assert_raises_exceptions(): ir = IsotonicRegression() rng = np.random.RandomState(42) msg = "Found input variables with inconsistent numbers of samples" with pytest.raises(ValueError, match=msg): ir.fit([0, 1, 2], [5, 7, 3], [0.1, 0.6]) with pytest.raises(ValueError, match=msg): ir.fit([0, 1, 2], [5, 7]) msg = "X should be a 1d array" with pytest.raises(ValueError, match=msg): ir.fit(rng.randn(3, 10), [0, 1, 2]) msg = "Isotonic regression input X should be a 1d array" with pytest.raises(ValueError, match=msg): ir.transform(rng.randn(3, 10)) def test_isotonic_sample_weight_parameter_default_value(): # check if default value of sample_weight parameter is one ir = IsotonicRegression() # random test data rng = np.random.RandomState(42) n = 100 x = np.arange(n) y = rng.randint(-50, 50, size=(n,)) + 50.0 * np.log(1 + np.arange(n)) # check if value is correctly used weights = np.ones(n) y_set_value = ir.fit_transform(x, y, sample_weight=weights) y_default_value = ir.fit_transform(x, y) assert_array_equal(y_set_value, y_default_value) def test_isotonic_min_max_boundaries(): # check if min value is used correctly ir = IsotonicRegression(y_min=2, y_max=4) n = 6 x = np.arange(n) y = np.arange(n) y_test = [2, 2, 2, 3, 4, 4] y_result = np.round(ir.fit_transform(x, y)) assert_array_equal(y_result, y_test) def test_isotonic_sample_weight(): ir = IsotonicRegression() x = [1, 2, 3, 4, 5, 6, 7] y = [1, 41, 51, 1, 2, 5, 24] sample_weight = [1, 2, 3, 4, 5, 6, 7] expected_y = [1, 13.95, 13.95, 13.95, 13.95, 13.95, 24] received_y = ir.fit_transform(x, y, sample_weight=sample_weight) assert_array_equal(expected_y, received_y) def test_isotonic_regression_oob_raise(): # Set y and x y = np.array([3, 7, 5, 9, 8, 7, 10]) x = np.arange(len(y)) # Create model and fit ir = IsotonicRegression(increasing="auto", out_of_bounds="raise") ir.fit(x, y) # Check that an exception is thrown msg = "in x_new is below the interpolation range" with pytest.raises(ValueError, match=msg): ir.predict([min(x) - 10, max(x) + 10]) def test_isotonic_regression_oob_clip(): # Set y and x y = np.array([3, 7, 5, 9, 8, 7, 10]) x = np.arange(len(y)) # Create model and fit ir = IsotonicRegression(increasing="auto", out_of_bounds="clip") ir.fit(x, y) # Predict from training and test x and check that min/max match. y1 = ir.predict([min(x) - 10, max(x) + 10]) y2 = ir.predict(x) assert max(y1) == max(y2) assert min(y1) == min(y2) def test_isotonic_regression_oob_nan(): # Set y and x y = np.array([3, 7, 5, 9, 8, 7, 10]) x = np.arange(len(y)) # Create model and fit ir = IsotonicRegression(increasing="auto", out_of_bounds="nan") ir.fit(x, y) # Predict from training and test x and check that we have two NaNs. y1 = ir.predict([min(x) - 10, max(x) + 10]) assert sum(np.isnan(y1)) == 2 def test_isotonic_regression_pickle(): y = np.array([3, 7, 5, 9, 8, 7, 10]) x = np.arange(len(y)) # Create model and fit ir = IsotonicRegression(increasing="auto", out_of_bounds="clip") ir.fit(x, y) ir_ser = pickle.dumps(ir, pickle.HIGHEST_PROTOCOL) ir2 = pickle.loads(ir_ser) np.testing.assert_array_equal(ir.predict(x), ir2.predict(x)) def test_isotonic_duplicate_min_entry(): x = [0, 0, 1] y = [0, 0, 1] ir = IsotonicRegression(increasing=True, out_of_bounds="clip") ir.fit(x, y) all_predictions_finite = np.all(np.isfinite(ir.predict(x))) assert all_predictions_finite def test_isotonic_ymin_ymax(): # Test from @NelleV's issue: # https://github.com/scikit-learn/scikit-learn/issues/6921 x = np.array( [ 1.263, 1.318, -0.572, 0.307, -0.707, -0.176, -1.599, 1.059, 1.396, 1.906, 0.210, 0.028, -0.081, 0.444, 0.018, -0.377, -0.896, -0.377, -1.327, 0.180, ] ) y = isotonic_regression(x, y_min=0.0, y_max=0.1) assert np.all(y >= 0) assert np.all(y <= 0.1) # Also test decreasing case since the logic there is different y = isotonic_regression(x, y_min=0.0, y_max=0.1, increasing=False) assert np.all(y >= 0) assert np.all(y <= 0.1) # Finally, test with only one bound y = isotonic_regression(x, y_min=0.0, increasing=False) assert np.all(y >= 0) def test_isotonic_zero_weight_loop(): # Test from @ogrisel's issue: # https://github.com/scikit-learn/scikit-learn/issues/4297 # Get deterministic RNG with seed rng = np.random.RandomState(42) # Create regression and samples regression = IsotonicRegression() n_samples = 50 x = np.linspace(-3, 3, n_samples) y = x + rng.uniform(size=n_samples) # Get some random weights and zero out w = rng.uniform(size=n_samples) w[5:8] = 0 regression.fit(x, y, sample_weight=w) # This will hang in failure case. regression.fit(x, y, sample_weight=w) def test_fast_predict(): # test that the faster prediction change doesn't # affect out-of-sample predictions: # https://github.com/scikit-learn/scikit-learn/pull/6206 rng = np.random.RandomState(123) n_samples = 10**3 # X values over the -10,10 range X_train = 20.0 * rng.rand(n_samples) - 10 y_train = ( np.less(rng.rand(n_samples), expit(X_train)).astype("int64").astype("float64") ) weights = rng.rand(n_samples) # we also want to test that everything still works when some weights are 0 weights[rng.rand(n_samples) < 0.1] = 0 slow_model = IsotonicRegression(y_min=0, y_max=1, out_of_bounds="clip") fast_model = IsotonicRegression(y_min=0, y_max=1, out_of_bounds="clip") # Build interpolation function with ALL input data, not just the # non-redundant subset. The following 2 lines are taken from the # .fit() method, without removing unnecessary points X_train_fit, y_train_fit = slow_model._build_y( X_train, y_train, sample_weight=weights, trim_duplicates=False ) slow_model._build_f(X_train_fit, y_train_fit) # fit with just the necessary data fast_model.fit(X_train, y_train, sample_weight=weights) X_test = 20.0 * rng.rand(n_samples) - 10 y_pred_slow = slow_model.predict(X_test) y_pred_fast = fast_model.predict(X_test) assert_array_equal(y_pred_slow, y_pred_fast) def test_isotonic_copy_before_fit(): # https://github.com/scikit-learn/scikit-learn/issues/6628 ir = IsotonicRegression() copy.copy(ir) def test_isotonic_dtype(): y = [2, 1, 4, 3, 5] weights = np.array([0.9, 0.9, 0.9, 0.9, 0.9], dtype=np.float64) reg = IsotonicRegression() for dtype in (np.int32, np.int64, np.float32, np.float64): for sample_weight in (None, weights.astype(np.float32), weights): y_np = np.array(y, dtype=dtype) expected_dtype = check_array( y_np, dtype=[np.float64, np.float32], ensure_2d=False ).dtype res = isotonic_regression(y_np, sample_weight=sample_weight) assert res.dtype == expected_dtype X = np.arange(len(y)).astype(dtype) reg.fit(X, y_np, sample_weight=sample_weight) res = reg.predict(X) assert res.dtype == expected_dtype @pytest.mark.parametrize("y_dtype", [np.int32, np.int64, np.float32, np.float64]) def test_isotonic_mismatched_dtype(y_dtype): # regression test for #15004 # check that data are converted when X and y dtype differ reg = IsotonicRegression() y = np.array([2, 1, 4, 3, 5], dtype=y_dtype) X = np.arange(len(y), dtype=np.float32) reg.fit(X, y) assert reg.predict(X).dtype == X.dtype def test_make_unique_dtype(): x_list = [2, 2, 2, 3, 5] for dtype in (np.float32, np.float64): x = np.array(x_list, dtype=dtype) y = x.copy() w = np.ones_like(x) x, y, w = _make_unique(x, y, w) assert_array_equal(x, [2, 3, 5]) @pytest.mark.parametrize("dtype", [np.float64, np.float32]) def test_make_unique_tolerance(dtype): # Check that equality takes account of np.finfo tolerance x = np.array([0, 1e-16, 1, 1 + 1e-14], dtype=dtype) y = x.copy() w = np.ones_like(x) x, y, w = _make_unique(x, y, w) if dtype == np.float64: x_out = np.array([0, 1, 1 + 1e-14]) else: x_out = np.array([0, 1]) assert_array_equal(x, x_out) def test_isotonic_make_unique_tolerance(): # Check that averaging of targets for duplicate X is done correctly, # taking into account tolerance X = np.array([0, 1, 1 + 1e-16, 2], dtype=np.float64) y = np.array([0, 1, 2, 3], dtype=np.float64) ireg = IsotonicRegression().fit(X, y) y_pred = ireg.predict([0, 0.5, 1, 1.5, 2]) assert_array_equal(y_pred, np.array([0, 0.75, 1.5, 2.25, 3])) assert_array_equal(ireg.X_thresholds_, np.array([0.0, 1.0, 2.0])) assert_array_equal(ireg.y_thresholds_, np.array([0.0, 1.5, 3.0])) def test_isotonic_non_regression_inf_slope(): # Non-regression test to ensure that inf values are not returned # see: https://github.com/scikit-learn/scikit-learn/issues/10903 X = np.array([0.0, 4.1e-320, 4.4e-314, 1.0]) y = np.array([0.42, 0.42, 0.44, 0.44]) ireg = IsotonicRegression().fit(X, y) y_pred = ireg.predict(np.array([0, 2.1e-319, 5.4e-316, 1e-10])) assert np.all(np.isfinite(y_pred)) @pytest.mark.parametrize("increasing", [True, False]) def test_isotonic_thresholds(increasing): rng = np.random.RandomState(42) n_samples = 30 X = rng.normal(size=n_samples) y = rng.normal(size=n_samples) ireg = IsotonicRegression(increasing=increasing).fit(X, y) X_thresholds, y_thresholds = ireg.X_thresholds_, ireg.y_thresholds_ assert X_thresholds.shape == y_thresholds.shape # Input thresholds are a strict subset of the training set (unless # the data is already strictly monotonic which is not the case with # this random data) assert X_thresholds.shape[0] < X.shape[0] assert np.in1d(X_thresholds, X).all() # Output thresholds lie in the range of the training set: assert y_thresholds.max() <= y.max() assert y_thresholds.min() >= y.min() assert all(np.diff(X_thresholds) > 0) if increasing: assert all(np.diff(y_thresholds) >= 0) else: assert all(np.diff(y_thresholds) <= 0) def test_input_shape_validation(): # Test from #15012 # Check that IsotonicRegression can handle 2darray with only 1 feature X = np.arange(10) X_2d = X.reshape(-1, 1) y = np.arange(10) iso_reg = IsotonicRegression().fit(X, y) iso_reg_2d = IsotonicRegression().fit(X_2d, y) assert iso_reg.X_max_ == iso_reg_2d.X_max_ assert iso_reg.X_min_ == iso_reg_2d.X_min_ assert iso_reg.y_max == iso_reg_2d.y_max assert iso_reg.y_min == iso_reg_2d.y_min assert_array_equal(iso_reg.X_thresholds_, iso_reg_2d.X_thresholds_) assert_array_equal(iso_reg.y_thresholds_, iso_reg_2d.y_thresholds_) y_pred1 = iso_reg.predict(X) y_pred2 = iso_reg_2d.predict(X_2d) assert_allclose(y_pred1, y_pred2) def test_isotonic_2darray_more_than_1_feature(): # Ensure IsotonicRegression raises error if input has more than 1 feature X = np.arange(10) X_2d = np.c_[X, X] y = np.arange(10) msg = "should be a 1d array or 2d array with 1 feature" with pytest.raises(ValueError, match=msg): IsotonicRegression().fit(X_2d, y) iso_reg = IsotonicRegression().fit(X, y) with pytest.raises(ValueError, match=msg): iso_reg.predict(X_2d) with pytest.raises(ValueError, match=msg): iso_reg.transform(X_2d) def test_isotonic_regression_sample_weight_not_overwritten(): """Check that calling fitting function of isotonic regression will not overwrite `sample_weight`. Non-regression test for: https://github.com/scikit-learn/scikit-learn/issues/20508 """ X, y = make_regression(n_samples=10, n_features=1, random_state=41) sample_weight_original = np.ones_like(y) sample_weight_original[0] = 10 sample_weight_fit = sample_weight_original.copy() isotonic_regression(y, sample_weight=sample_weight_fit) assert_allclose(sample_weight_fit, sample_weight_original) IsotonicRegression().fit(X, y, sample_weight=sample_weight_fit) assert_allclose(sample_weight_fit, sample_weight_original) @pytest.mark.parametrize("shape", ["1d", "2d"]) def test_get_feature_names_out(shape): """Check `get_feature_names_out` for `IsotonicRegression`.""" X = np.arange(10) if shape == "2d": X = X.reshape(-1, 1) y = np.arange(10) iso = IsotonicRegression().fit(X, y) names = iso.get_feature_names_out() assert isinstance(names, np.ndarray) assert names.dtype == object assert_array_equal(["isotonicregression0"], names) def test_isotonic_regression_output_predict(): """Check that `predict` does return the expected output type. We need to check that `transform` will output a DataFrame and a NumPy array when we set `transform_output` to `pandas`. Non-regression test for: https://github.com/scikit-learn/scikit-learn/issues/25499 """ pd = pytest.importorskip("pandas") X, y = make_regression(n_samples=10, n_features=1, random_state=42) regressor = IsotonicRegression() with sklearn.config_context(transform_output="pandas"): regressor.fit(X, y) X_trans = regressor.transform(X) y_pred = regressor.predict(X) assert isinstance(X_trans, pd.DataFrame) assert isinstance(y_pred, np.ndarray)