[ENH] PLS: Move from Orange-spectroscopy

Orange/evaluation/testing.py

@@ -541,6 +541,11 @@ def _collect_part_results(self, results, part_results):
                 results.failed[res.learner_i] = res.failed
                 continue
 
+            if len(res.values.shape) > 1 and res.values.shape[1] > 1:
+                msg = "Multiple targets are not supported."
+                results.failed[res.learner_i] = ValueError(msg)
+                continue
+
             if self.store_models:
                 results.models[res.fold_i][res.learner_i] = res.model
 

Orange/regression/__init__.py

@@ -13,6 +13,7 @@
 from .random_forest import *
 from .tree import *
 from .neural_network import *
+from .pls import *
 from ..classification.simple_tree import *
 try:
     from .catgb import *

Orange/regression/pls.py

@@ -0,0 +1,197 @@
+import numpy as np
+import sklearn.cross_decomposition as skl_pls
+
+from Orange.data import Table, Domain, Variable, \
+    ContinuousVariable, StringVariable
+from Orange.data.util import get_unique_names, SharedComputeValue
+from Orange.preprocess.score import LearnerScorer
+from Orange.regression.base_regression import SklLearnerRegression, \
+    SklModelRegression
+
+__all__ = ["PLSRegressionLearner"]
+
+
+class _FeatureScorerMixin(LearnerScorer):
+    feature_type = Variable
+    class_type = ContinuousVariable
+
+    def score(self, data):
+        model = self(data)
+        return np.abs(model.coefficients), model.domain.attributes
+
+
+class _PLSCommonTransform:
+
+    def __init__(self, pls_model):
+        self.pls_model = pls_model
+
+    def _transform_with_numpy_output(self, X, Y):
+        """
+        # the next command does the following
+        x_center = X - pls._x_mean
+        y_center = Y - pls._y_mean
+        t = x_center @ pls.x_rotations_
+        u = y_center @ pls.y_rotations_
+        """
+        pls = self.pls_model.skl_model
+        t, u = pls.transform(X, Y)
+        return np.hstack((t, u))
+
+    def __call__(self, data):
+        if data.domain != self.pls_model.domain:
+            data = data.transform(self.pls_model.domain)
+        if len(data.Y.shape) == 1:
+            Y = data.Y.reshape(-1, 1)
+        else:
+            Y = data.Y
+        return self._transform_with_numpy_output(data.X, Y)
+
+    def __eq__(self, other):
+        if self is other:
+            return True
+        return type(self) is type(other) \
+            and self.pls_model == other.pls_model
+
+    def __hash__(self):
+        return hash(self.pls_model)
+
+
+class PLSProjector(SharedComputeValue):
+    def __init__(self, transform, feature):
+        super().__init__(transform)
+        self.feature = feature
+
+    def compute(self, _, shared_data):
+        return shared_data[:, self.feature]
+
+    def __eq__(self, other):
+        if self is other:
+            return True
+        return super().__eq__(other) and self.feature == other.feature
+
+    def __hash__(self):
+        return hash((super().__hash__(), self.feature))
+
+
+class PLSModel(SklModelRegression):
+    var_prefix_X = "PLS T"
+    var_prefix_Y = "PLS U"
+
+    @property
+    def coefficients(self):
+        return self.skl_model.coef_
+
+    def predict(self, X):
+        vals = self.skl_model.predict(X)
+        if len(self.domain.class_vars) == 1:
+            vals = vals.ravel()
+        return vals
+
+    def __str__(self):
+        return f"PLSModel {self.skl_model}"
+
+    def _get_var_names(self, n, prefix):
+        proposed = [f"{prefix}{postfix}" for postfix in range(1, n + 1)]
+        names = [var.name for var in self.domain.metas + self.domain.variables]
+        return get_unique_names(names, proposed)
+
+    def project(self, data):
+        if not isinstance(data, Table):
+            raise RuntimeError("PLSModel can only project tables")
+
+        transformer = _PLSCommonTransform(self)
+
+        def trvar(i, name):
+            return ContinuousVariable(name,
+                                      compute_value=PLSProjector(transformer,
+                                                                 i))
+
+        n_components = self.skl_model.x_loadings_.shape[1]
+
+        var_names_X = self._get_var_names(n_components, self.var_prefix_X)
+        var_names_Y = self._get_var_names(n_components, self.var_prefix_Y)
+
+        domain = Domain(
+            [trvar(i, var_names_X[i]) for i in range(n_components)],
+            data.domain.class_vars,
+            list(data.domain.metas) +
+            [trvar(n_components + i, var_names_Y[i]) for i in
+             range(n_components)]
+        )
+
+        return data.transform(domain)
+
+    def components(self):
+        orig_domain = self.domain
+        names = [a.name for a in
+                 orig_domain.attributes + orig_domain.class_vars]
+        meta_name = get_unique_names(names, 'components')
+
+        n_components = self.skl_model.x_loadings_.shape[1]
+
+        meta_vars = [StringVariable(name=meta_name)]
+        metas = np.array(
+            [[f"Component {i + 1}" for i in range(n_components)]], dtype=object
+        ).T
+        dom = Domain(
+            [ContinuousVariable(a.name) for a in orig_domain.attributes],
+            [ContinuousVariable(a.name) for a in orig_domain.class_vars],
+            metas=meta_vars)
+        components = Table(dom,
+                           self.skl_model.x_loadings_.T,
+                           Y=self.skl_model.y_loadings_.T,
+                           metas=metas)
+        components.name = 'components'
+        return components
+
+    def coefficients_table(self):
+        coeffs = self.coefficients.T
+        domain = Domain(
+            [ContinuousVariable(f"coef {i}") for i in range(coeffs.shape[1])],
+            metas=[StringVariable("name")]
+        )
+        waves = [[attr.name] for attr in self.domain.attributes]
+        coef_table = Table.from_numpy(domain, X=coeffs, metas=waves)
+        coef_table.name = "coefficients"
+        return coef_table
+
+
+class PLSRegressionLearner(SklLearnerRegression, _FeatureScorerMixin):
+    __wraps__ = skl_pls.PLSRegression
+    __returns__ = PLSModel
+    supports_multiclass = True
+    preprocessors = SklLearnerRegression.preprocessors
+
+    def fit(self, X, Y, W=None):
+        params = self.params.copy()
+        params["n_components"] = min(X.shape[1] - 1,
+                                     X.shape[0] - 1,
+                                     params["n_components"])
+        clf = self.__wraps__(**params)
+        return self.__returns__(clf.fit(X, Y))
+
+    # pylint: disable=unused-argument
+    def __init__(self, n_components=2, scale=True,
+                 max_iter=500, preprocessors=None):
+        super().__init__(preprocessors=preprocessors)
+        self.params = vars()
+
+    def incompatibility_reason(self, domain):
+        reason = None
+        if not domain.class_vars:
+            reason = "Numeric targets expected."
+        else:
+            for cv in domain.class_vars:
+                if not cv.is_continuous:
+                    reason = "Only numeric target variables expected."
+        return reason
+
+
+if __name__ == '__main__':
+    import Orange
+
+    housing = Orange.data.Table('housing')
+    learners = [PLSRegressionLearner(n_components=2, max_iter=100)]
+    res = Orange.evaluation.CrossValidation()(housing, learners)
+    for learner, ca in zip(learners, Orange.evaluation.RMSE(res)):
+        print(f"learner: {learner}\nRMSE: {ca}\n")

Orange/regression/tests/test_pls.py

@@ -0,0 +1,146 @@
+# pylint: disable=missing-docstring
+import unittest
+
+import numpy as np
+from sklearn.cross_decomposition import PLSRegression
+
+from Orange.data import Table, Domain, ContinuousVariable
+from Orange.regression import PLSRegressionLearner
+from Orange.regression.pls import _PLSCommonTransform
+
+
+def table(rows, attr, variables):
+    attr_vars = [ContinuousVariable(name=f"Feature {i}") for i in
+                 range(attr)]
+    class_vars = [ContinuousVariable(name=f"Class {i}") for i in
+                  range(variables)]
+    domain = Domain(attr_vars, class_vars, [])
+    X = np.random.RandomState(0).random((rows, attr))
+    Y = np.random.RandomState(1).random((rows, variables))
+    return Table.from_numpy(domain, X=X, Y=Y)
+
+
+class TestPLSRegressionLearner(unittest.TestCase):
+    def test_allow_y_dim(self):
+        """ The current PLS version allows only a single Y dimension. """
+        learner = PLSRegressionLearner(n_components=2)
+        d = table(10, 5, 0)
+        with self.assertRaises(ValueError):
+            learner(d)
+        for n_class_vars in [1, 2, 3]:
+            d = table(10, 5, n_class_vars)
+            learner(d)  # no exception
+
+    def test_compare_to_sklearn(self):
+        d = table(10, 5, 1)
+        orange_model = PLSRegressionLearner()(d)
+        scikit_model = PLSRegression().fit(d.X, d.Y)
+        np.testing.assert_almost_equal(scikit_model.predict(d.X).ravel(),
+                                       orange_model(d))
+        np.testing.assert_almost_equal(scikit_model.coef_,
+                                       orange_model.coefficients)
+
+    def test_compare_to_sklearn_multid(self):
+        d = table(10, 5, 3)
+        orange_model = PLSRegressionLearner()(d)
+        scikit_model = PLSRegression().fit(d.X, d.Y)
+        np.testing.assert_almost_equal(scikit_model.predict(d.X),
+                                       orange_model(d))
+        np.testing.assert_almost_equal(scikit_model.coef_,
+                                       orange_model.coefficients)
+
+    def test_too_many_components(self):
+        # do not change n_components
+        d = table(5, 5, 1)
+        model = PLSRegressionLearner(n_components=4)(d)
+        self.assertEqual(model.skl_model.n_components, 4)
+        # need to use fewer components; column limited
+        d = table(6, 5, 1)
+        model = PLSRegressionLearner(n_components=6)(d)
+        self.assertEqual(model.skl_model.n_components, 4)
+        # need to use fewer components; row limited
+        d = table(5, 6, 1)
+        model = PLSRegressionLearner(n_components=6)(d)
+        self.assertEqual(model.skl_model.n_components, 4)
+
+    def test_scores(self):
+        for d in [table(10, 5, 1), table(10, 5, 3)]:
+            orange_model = PLSRegressionLearner()(d)
+            scikit_model = PLSRegression().fit(d.X, d.Y)
+            scores = orange_model.project(d)
+            sx, sy = scikit_model.transform(d.X, d.Y)
+            np.testing.assert_almost_equal(sx, scores.X)
+            np.testing.assert_almost_equal(sy, scores.metas)
+
+    def test_components(self):
+        def t2d(m):
+            return m.reshape(-1, 1) if len(m.shape) == 1 else m
+
+        for d in [table(10, 5, 1), table(10, 5, 3)]:
+            orange_model = PLSRegressionLearner()(d)
+            scikit_model = PLSRegression().fit(d.X, d.Y)
+            components = orange_model.components()
+            np.testing.assert_almost_equal(scikit_model.x_loadings_,
+                                           components.X.T)
+            np.testing.assert_almost_equal(scikit_model.y_loadings_,
+                                           t2d(components.Y).T)
+
+    def test_coefficients(self):
+        for d in [table(10, 5, 1), table(10, 5, 3)]:
+            orange_model = PLSRegressionLearner()(d)
+            scikit_model = PLSRegression().fit(d.X, d.Y)
+            coef_table = orange_model.coefficients_table()
+            np.testing.assert_almost_equal(scikit_model.coef_.T,
+                                           coef_table.X)
+
+    def test_eq_hash(self):
+        data = Table("housing")
+        pls1 = PLSRegressionLearner()(data)
+        pls2 = PLSRegressionLearner()(data)
+
+        proj1 = pls1.project(data)
+        proj2 = pls2.project(data)
+
+        np.testing.assert_equal(proj1.X, proj2.X)
+        np.testing.assert_equal(proj1.metas, proj2.metas)
+
+        # even though results are the same, these transformations
+        # are different because the PLS object is
+        self.assertNotEqual(proj1, proj2)
+        self.assertNotEqual(proj1.domain, proj2.domain)
+        self.assertNotEqual(hash(proj1), hash(proj2))
+        self.assertNotEqual(hash(proj1.domain), hash(proj2.domain))
+
+        proj2.domain[0].compute_value.compute_shared.pls_model = \
+            proj1.domain[0].compute_value.compute_shared.pls_model
+        # reset hash caches because object were hacked
+        # pylint: disable=protected-access
+        proj1.domain._hash = None
+        proj2.domain._hash = None
+
+        self.assertEqual(proj1.domain, proj2.domain)
+        self.assertEqual(hash(proj1.domain), hash(proj2.domain))
+
+
+class TestPLSCommonTransform(unittest.TestCase):
+    def test_eq(self):
+        m = PLSRegressionLearner()(table(10, 5, 1))
+        transformer = _PLSCommonTransform(m)
+        self.assertEqual(transformer, transformer)
+        self.assertEqual(transformer, _PLSCommonTransform(m))
+
+        m = PLSRegressionLearner()(table(10, 5, 2))
+        self.assertNotEqual(transformer, _PLSCommonTransform(m))
+
+    def test_hash(self):
+        m = PLSRegressionLearner()(table(10, 5, 1))
+        transformer = _PLSCommonTransform(m)
+        self.assertEqual(hash(transformer), hash(transformer))
+        self.assertEqual(hash(transformer), hash(_PLSCommonTransform(m)))
+
+        m = PLSRegressionLearner()(table(10, 5, 2))
+        self.assertNotEqual(hash(transformer), hash(_PLSCommonTransform(m)))
+
+
+if __name__ == "__main__":
+    unittest.main()

Orange/widgets/evaluate/owpredictions.py

@@ -34,6 +34,7 @@
 from Orange.widgets.utils.itemmodels import TableModel
 from Orange.widgets.utils.annotated_data import lazy_annotated_table, \
     domain_with_annotation_column, create_annotated_table
+from Orange.widgets.utils.multi_target import multiple_targets_msg
 from Orange.widgets.utils.sql import check_sql_input
 from Orange.widgets.utils.state_summary import format_summary_details
 from Orange.widgets.utils.colorpalettes import LimitedDiscretePalette
@@ -423,6 +424,10 @@ def _call_predictors(self):
                 backmappers, n_values = predictor.get_backmappers(self.data)
                 prob = predictor.backmap_probs(prob, n_values, backmappers)
                 pred = predictor.backmap_value(pred, prob, n_values, backmappers)
+            if len(pred.shape) > 1 and pred.shape[1] > 1:
+                self.predictors[index] = \
+                    slot._replace(results=multiple_targets_msg)
+                continue
             results.predicted = pred.reshape((1, len(self.data)))
             results.probabilities = prob.reshape((1,) + prob.shape)