From 91651a4263347276dface5da4c7fb8d01a1727bd Mon Sep 17 00:00:00 2001 From: Ananyapam De Date: Mon, 24 Aug 2026 23:59:03 +0200 Subject: [PATCH] feat(gam): add derivative-penalized B-splines --- README.md | 2 +- nampy/gam/compiler/factory.py | 32 ++ nampy/gam/smooths/__init__.py | 4 + nampy/gam/smooths/categorical/fs.py | 49 ++- nampy/gam/smooths/tensor/marginals.py | 20 +- nampy/gam/smooths/univariate/__init__.py | 11 +- nampy/gam/smooths/univariate/bs.py | 352 ++++++++++++++++++ nampy/gam/specs/__init__.py | 2 + nampy/gam/specs/modeling.py | 4 +- nampy/gam/specs/smooth.py | 11 + nampy/gam/specs/smooth_build.py | 24 +- nampy/gam/splines/univariate/__init__.py | 16 + nampy/gam/splines/univariate/bs.py | 307 +++++++++++++++ pyproject.toml | 1 + tests/SUBSYSTEM_COVERAGE.md | 2 +- tests/TAXONOMY.md | 2 +- tests/_taxonomy_registry.py | 6 + tests/conftest.py | 4 + tests/diagnostics/test_mgcv_k_check_parity.py | 9 + tests/mgcv_parity_utils.py | 22 +- 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tests/reference_fixtures/mgcv/e1e7fe072e7198c29b099f70d55e7387c1e9611bd93d5c5318cf38f9ff949384.json.gz create mode 100644 tests/reference_fixtures/mgcv/e49d64152f0c9a05bdc0ee1150db228809521dcf9424034e13a48afd921facb7.json.gz diff --git a/README.md b/README.md index bc474098..2b8b49d8 100644 --- a/README.md +++ b/README.md @@ -125,7 +125,7 @@ result, and prediction interfaces. | Formula surface | Supported terms | | ------------------ | ---------------------------------------------------------------------------------------------------- | -| Univariate smooths | `s(..., bs='cr')`, `cs`, `cc`, `cp`, `ps`, `tp`, `ts` | +| Univariate smooths | `s(..., bs='bs')`, `cr`, `cs`, `cc`, `cp`, `ps`, `tp`, `ts` | | Structured smooths | random effects `re`, factor smooths `fs`, sum-to-zero factor smooths `sz` | | Tensor products | `te(...)` and `ti(...)` over supported numeric marginals | | Parametric terms | numeric and factor terms, supported interactions, intercept policies, and formula offsets | diff --git a/nampy/gam/compiler/factory.py b/nampy/gam/compiler/factory.py index f82708fa..c40cb0fc 100644 --- a/nampy/gam/compiler/factory.py +++ b/nampy/gam/compiler/factory.py @@ -15,6 +15,7 @@ from ..smooths.registry import make_smooth_term from ..smooths.shape.bivariate import BivariateShapePSplineTerm from ..smooths.shape.scop import ShapeConstrainedPSplineTerm +from ..smooths.univariate.bs import DerivativeBSplineTerm1D from ..smooths.univariate.cr import CubicSplineTerm from ..smooths.univariate.ps import PSplineTerm1D from ..specs import LinearPredictorSpec, PenaltyGroupSpec, TermSpec @@ -22,6 +23,7 @@ CubicRegressionSmoothSpec, CubicShrinkageSmoothSpec, CyclicCubicRegressionSmoothSpec, + DerivativeBSplineSmoothSpec, FactorSmoothInteractionSpec, PSplineSmoothSpec, RandomEffectSmoothSpec, @@ -162,6 +164,28 @@ def instantiate_term(term_like: TermSpec | Any): metadata=metadata, ) + if isinstance(smooth_spec, DerivativeBSplineSmoothSpec): + if len(features) != 1: + raise NotImplementedError( + "Current runtime only materializes 1D s(..., bs='bs') terms." + ) + return DerivativeBSplineTerm1D( + feature=features[0], + k=smooth_spec.k, + m=smooth_spec.m, + label=label, + term_id=term_like.term_id, + smoothing_id=smoothing_id, + by=by, + sp=smooth_spec.sp, + select=smooth_spec.select, + fixed=smooth_spec.fx, + constraint_mode=smooth_spec.constraint_mode, + pc=smooth_spec.pc, + knots=smooth_spec.knots, + metadata=metadata, + ) + if isinstance(smooth_spec, ShapeConstrainedSmoothSpec): if len(features) == 2: return BivariateShapePSplineTerm( @@ -242,6 +266,7 @@ def instantiate_term(term_like: TermSpec | Any): by=by, sp=smooth_spec.sp, select=smooth_spec.select, + m=smooth_spec.m, xt=smooth_spec.xt, fixed=smooth_spec.fx, knots=smooth_spec.knots, @@ -258,6 +283,7 @@ def instantiate_term(term_like: TermSpec | Any): by=by, sp=smooth_spec.sp, select=smooth_spec.select, + m=smooth_spec.m, xt=smooth_spec.xt, fixed=smooth_spec.fx, knots=smooth_spec.knots, @@ -304,9 +330,15 @@ def _expected_penalty_group_size(runtime_term): if bool(getattr(runtime_term, "fixed", False)): return 0 + if hasattr(runtime_term, "expected_linked_penalty_count"): + value = runtime_term.expected_linked_penalty_count + return None if value is None else int(value) + fixed_flags = getattr(runtime_term, "fixed_flags", None) if fixed_flags is not None: n_penalties = int(np.sum(~np.asarray(fixed_flags, dtype=bool))) + elif getattr(runtime_term, "n_main_penalties", None) is not None: + n_penalties = int(runtime_term.n_main_penalties) else: term_type = str(getattr(runtime_term, "term_type", "smooth")) if term_type in {"tensor_smooth", "tensor_interaction"}: diff --git a/nampy/gam/smooths/__init__.py b/nampy/gam/smooths/__init__.py index 1fc77f41..5c86567c 100644 --- a/nampy/gam/smooths/__init__.py +++ b/nampy/gam/smooths/__init__.py @@ -19,6 +19,7 @@ ) from .tensor.te import TensorProductSplineTerm from .tensor.ti import InteractionTensorProductSplineTerm +from .univariate.bs import DerivativeBSplineTerm1D from .univariate.cr import CubicSplineTerm from .univariate.ps import PSplineTerm1D from .univariate.tp import ThinPlateSplineTerm @@ -28,6 +29,7 @@ te = TensorProductSplineTerm ti = InteractionTensorProductSplineTerm +bs = DerivativeBSplineTerm1D cr = cs = cc = CubicSplineTerm cp = ps = PSplineTerm1D tp = ts = ThinPlateSplineTerm @@ -55,6 +57,7 @@ "sync_by_state_attributes", "build_penalty_definition", "CubicSplineTerm", + "DerivativeBSplineTerm1D", "PSplineTerm1D", "ThinPlateSplineTerm", "TensorProductSplineTerm", @@ -65,6 +68,7 @@ "ShapeConstrainedPSplineTerm", "te", "ti", + "bs", "cr", "cs", "cc", diff --git a/nampy/gam/smooths/categorical/fs.py b/nampy/gam/smooths/categorical/fs.py index 414e455f..3bcf2e4b 100644 --- a/nampy/gam/smooths/categorical/fs.py +++ b/nampy/gam/smooths/categorical/fs.py @@ -15,6 +15,7 @@ from ..algebra import rowwise_kronecker from ..registry import make_smooth_term from ..smooth_base import BaseSmoothTerm, by_values_from_new_data, column_as_object +from ..univariate.bs import DerivativeBSplineTerm1D from ..univariate.cr import CubicSplineTerm from ..univariate.ps import PSplineTerm1D from .categorical_utils import ( @@ -97,6 +98,7 @@ def _build_base_smooth_term( by, knots, xt_rest, + outer_m, mode, # "fs" or "sz" select, constraint_mode, @@ -106,7 +108,7 @@ def _build_base_smooth_term( Build the per-level base smooth used inside fs/sz. Supported base smooth classes in the current codebase: - cr, cs, cc, cp, ps, tp, ts + bs, cr, cs, cc, cp, ps, tp, ts """ base_bs = str(base_bs).lower() metric_features = list(metric_features) @@ -123,9 +125,9 @@ def _build_base_smooth_term( f"for bs in {{'tp','ts'}}, got base bs={base_bs!r}." ) - if xt_rest is not None and base_bs not in {"tp", "ts", "ps", "cp"}: + if xt_rest is not None and base_bs not in {"bs", "tp", "ts", "ps", "cp"}: raise NotImplementedError( - "Extra xt options are currently only supported for tp/ts/ps/cp base " + "Extra xt options are currently only supported for bs/tp/ts/ps/cp base " "smooths, " f"got xt={xt_rest!r} with base bs={base_bs!r}." ) @@ -149,7 +151,9 @@ def _build_base_smooth_term( ) if base_bs in {"ps", "cp"}: - ps_m = None if xt_rest is None else xt_rest.get("m", None) + ps_m = outer_m + if ps_m is None and xt_rest is not None: + ps_m = xt_rest.get("m", None) # For fs/sz, mgcv keeps the outer basis dimension and uses xt mainly to # choose the base smoother family / order parameters. ps_k = k @@ -170,6 +174,26 @@ def _build_base_smooth_term( metadata=metadata, ) + if base_bs == "bs": + bs_m = outer_m + if bs_m is None and xt_rest is not None: + bs_m = xt_rest.get("m", None) + return DerivativeBSplineTerm1D( + feature=metric_features[0], + k=k, + m=bs_m, + label=label, + smoothing_id=None, + by=by, + sp=None, + select=bool(select), + fixed=bool(fixed), + constraint_mode=str(constraint_mode), + pc=None, + knots=knots, + metadata=metadata, + ) + if base_bs in {"tp", "ts"}: return make_smooth_term( base_bs, @@ -192,11 +216,13 @@ def _build_base_smooth_term( raise NotImplementedError( f"Current {mode} implementation supports base bs in " - f"{{'cr','cs','cc','cp','ps','tp','ts'}}, got {base_bs!r}." + f"{{'bs','cr','cs','cc','cp','ps','tp','ts'}}, got {base_bs!r}." ) def _penalty_rank_from_base_term(base_term, basis_matrix, penalty_matrix) -> int: + if isinstance(base_term, DerivativeBSplineTerm1D): + return int(base_term._setup.ranks[0]) if isinstance(base_term, PSplineTerm1D) and len(base_term.penalties) > 0: if str(base_term.basis_name).lower() == "cp": return int(base_term._setup.rank) @@ -286,6 +312,7 @@ def __init__( by=None, sp=None, select=False, + m=None, xt=None, fixed=False, knots=None, @@ -307,6 +334,7 @@ def __init__( self.term_type = term_type self.k = int(k) self.select = bool(select) + self.m = m self.xt = xt self.fixed = bool(fixed) self.knots = knots @@ -438,6 +466,7 @@ def _build_delegate_base_or_re(self, X, feature_names, *, default_bs, mode): by=self.by, knots=self.knots, xt_rest=base_spec.xt_rest, + outer_m=self.m, mode=mode, select=self.select, constraint_mode=("auto" if mode == "fs" else "never"), @@ -504,6 +533,7 @@ def __init__( by=None, sp=None, select=False, + m=None, xt=None, fixed=False, knots=None, @@ -520,6 +550,7 @@ def __init__( by=by, sp=sp, select=select, + m=m, xt=xt, fixed=fixed, knots=knots, @@ -558,6 +589,7 @@ def fit(self, X, feature_names): by=None, knots=self.knots, xt_rest=base_spec.xt_rest, + outer_m=self.m, mode="fs", select=False, constraint_mode=base_constraint, @@ -567,7 +599,7 @@ def fit(self, X, feature_names): if len(base_term.penalties) > 1: raise NotImplementedError( - 'bs="fs" currently requires a singly penalized base smooth.' + '"fs" smooth cannot use a multiply penalized basis (wrong basis in xt)' ) self._base_term = base_term @@ -789,6 +821,7 @@ def __init__( by=None, sp=None, select=False, + m=None, xt=None, fixed=False, knots=None, @@ -805,6 +838,7 @@ def __init__( by=by, sp=sp, select=select, + m=m, xt=xt, fixed=fixed, knots=knots, @@ -834,6 +868,7 @@ def fit(self, X, feature_names): by=None, knots=self.knots, xt_rest=base_spec.xt_rest, + outer_m=self.m, mode="sz", select=False, constraint_mode="never", @@ -843,7 +878,7 @@ def fit(self, X, feature_names): if len(base_term.penalties) > 1: raise NotImplementedError( - 'bs="sz" currently requires a singly penalized base smooth.' + '"sz" smooth cannot use a multiply penalized basis (wrong basis in xt)' ) self._base_term = base_term diff --git a/nampy/gam/smooths/tensor/marginals.py b/nampy/gam/smooths/tensor/marginals.py index dc11c7ce..04afb8fb 100644 --- a/nampy/gam/smooths/tensor/marginals.py +++ b/nampy/gam/smooths/tensor/marginals.py @@ -7,11 +7,12 @@ from ...penalties.tensor import normalize_tensor_marginal_penalty from ..algebra import rowwise_kronecker from ..smooth_base import column_as_float +from ..univariate.bs import DerivativeBSplineTerm1D from ..univariate.cr import CubicSplineTerm from ..univariate.ps import PSplineTerm1D from ..univariate.tp import ThinPlateSplineTerm -TENSOR_MARGINAL_BASES = frozenset({"cr", "cs", "cc", "cp", "ps", "tp", "ts"}) +TENSOR_MARGINAL_BASES = frozenset({"bs", "cr", "cs", "cc", "cp", "ps", "tp", "ts"}) def _as_marginal_features(feature): @@ -93,6 +94,23 @@ def make_tensor_marginal_term( metadata=metadata, ) + if basis == "bs": + if len(marginal_features) != 1: + raise ValueError("Tensor marginal basis 'bs' only handles one feature.") + return DerivativeBSplineTerm1D( + feature=marginal_features[0], + k=k, + m=m, + label=str(feature), + smoothing_id=None, + by=None, + select=False, + fixed=False, + constraint_mode=constraint_mode, + knots=knots, + metadata=metadata, + ) + if basis in {"tp", "ts"}: return ThinPlateSplineTerm( feature=marginal_features, diff --git a/nampy/gam/smooths/univariate/__init__.py b/nampy/gam/smooths/univariate/__init__.py index 3021ca13..98b81bf8 100644 --- a/nampy/gam/smooths/univariate/__init__.py +++ b/nampy/gam/smooths/univariate/__init__.py @@ -1,10 +1,17 @@ +from .bs import DerivativeBSplineTerm1D from .cr import CubicSplineTerm from .ps import PSplineTerm1D from .tp import ThinPlateSplineTerm +bs = DerivativeBSplineTerm1D cr = cs = cc = CubicSplineTerm cp = ps = PSplineTerm1D tp = ts = ThinPlateSplineTerm -__all__ = ["CubicSplineTerm", "PSplineTerm1D", "ThinPlateSplineTerm"] -__all__ += ["cr", "cs", "cc", "cp", "ps", "tp", "ts"] +__all__ = [ + "DerivativeBSplineTerm1D", + "CubicSplineTerm", + "PSplineTerm1D", + "ThinPlateSplineTerm", +] +__all__ += ["bs", "cr", "cs", "cc", "cp", "ps", "tp", "ts"] diff --git a/nampy/gam/smooths/univariate/bs.py b/nampy/gam/smooths/univariate/bs.py new file mode 100644 index 00000000..b7a86c7d --- /dev/null +++ b/nampy/gam/smooths/univariate/bs.py @@ -0,0 +1,352 @@ +"""Derivative-penalized B-spline smooth term (``bs='bs'``).""" + +from __future__ import annotations + +import numpy as np + +from ...constraints.absorption import ( + apply_linear_constraint, + should_apply_identifiability_constraint, +) +from ...penalties import ( + PenaltySpec, + normalize_penalty_spec, + penalty_id_for_local_index, +) +from ...penalties.algebra import penalty_rescale_factor, scale_penalty +from ...splines.univariate.bs import ( + build_derivative_bspline_setup, + normalize_bspline_orders, + predict_derivative_bspline, +) +from ..registry import register_smooth +from ..smooth_base import ( + BaseSmoothTerm, + _resolve_feature, + build_penalty_definition, + by_values_from_new_data, + column_as_numeric_array, + linear_functional_basis, + linear_functional_by_state, +) + + +@register_smooth("bs") +class DerivativeBSplineTerm1D(BaseSmoothTerm): + term_type = "smooth" + basis_name = "bs" + supports_tensor_marginal = False + + def __init__( + self, + feature, + k=-1, + m=None, + label=None, + term_id=None, + smoothing_id=None, + by=None, + sp=None, + select=False, + fixed=False, + constraint_mode="auto", + pc=None, + knots=None, + null_penalty_tol=1e-10, + metadata=None, + ): + super().__init__( + feature=feature, + label=label, + term_id=term_id, + smoothing_id=smoothing_id, + by=by, + sp=sp, + metadata=metadata, + ) + self.k = int(k) + self.m = normalize_bspline_orders(m) + self.select = bool(select) + self.fixed = bool(fixed) + self.constraint_mode = str(constraint_mode).lower() + self.pc = pc + self.knots = knots + self.null_penalty_tol = float(null_penalty_tol) + + if self.select and self.fixed: + raise ValueError("select=True and fixed=True are incompatible.") + if self.constraint_mode not in {"auto", "factor_by", "always", "never"}: + raise ValueError( + "constraint_mode must be one of " + "{'auto', 'factor_by', 'always', 'never'}." + ) + + self._feature_index = None + self._feature_name = None + self._by_state = None + self._basis_train = None + self._penalties = None + self._setup = None + self._linear_functional = False + + @property + def n_main_penalties(self): + return 0 if self.fixed else len(self.m) - 1 + + @property + def expected_linked_penalty_count(self): + return None if self.select else self.n_main_penalties + + def _fit_constraint_policy(self, base, setup_base, penalties): + penalties_in = [] if self.fixed else list(penalties) + mode = self.constraint_mode + if mode == "factor_by" and not self._by_state.is_present: + raise ValueError( + "constraint_mode='factor_by' requires a numeric indicator `by` column." + ) + should_constrain = ( + mode == "factor_by" + or should_apply_identifiability_constraint( + self._by_state, + mode, + default_when_auto=True, + ) + ) + if should_constrain: + _, transformed, transform = apply_linear_constraint( + setup_base, + penalties_in, + np.asarray(setup_base, dtype=np.float64).mean(axis=0), + ) + base_out = np.asarray(base, dtype=np.float64) @ transform + kind = "factor_by" if mode == "factor_by" else "sum_to_zero" + else: + transformed = penalties_in + transform = None + base_out = np.asarray(base, dtype=np.float64) + kind = None + base_out = self._apply_cached_by(base_out) + self._basis_train = np.asarray(base_out, dtype=np.float64) + self._penalties = [np.asarray(S, dtype=np.float64) for S in transformed] + self._record_constraint_result( + kind, + transform, + absorbed_by=("runtime" if transform is not None else None), + ) + + def fit(self, X, feature_names): + self._X_train = np.asarray(X, dtype=object).copy() + idx, feature_name = _resolve_feature(self.feature, feature_names) + self._feature_index = idx + self._feature_name = feature_name + self._set_resolved_features([feature_name]) + x_values = column_as_numeric_array(X, idx) + self._set_by_state(X, feature_names) + + self._linear_functional = np.asarray(x_values).ndim == 2 + if self._linear_functional: + if self._by_state is None or np.asarray(self._by_state.values).ndim != 2: + raise ValueError( + "B-spline linear-functional terms require matrix-valued by weights." + ) + by_weights = np.asarray(self._by_state.values, dtype=np.float64) + if by_weights.shape != np.asarray(x_values).shape: + raise ValueError( + "Linear-functional feature locations and by weights must have equal shape." + ) + setup_values = np.asarray(x_values, dtype=np.float64).reshape(-1) + self._by_state = linear_functional_by_state(self._by_state) + else: + setup_values = np.asarray(x_values, dtype=np.float64).reshape(-1) + + shared_X = self._linked_id_setup_matrix(feature_names) + pooled_setup = shared_X is not None + if pooled_setup: + if self._linear_functional: + raise NotImplementedError( + "Linked-id pooling is not available for linear-functional B-splines." + ) + setup_values = np.asarray( + column_as_numeric_array(shared_X, idx), dtype=np.float64 + ).reshape(-1) + + self._setup = build_derivative_bspline_setup( + setup_values, + feature_index=idx, + feature_name=feature_name, + bs_dim=self.k, + m=self.m, + knots=self.knots, + ) + point_base = np.asarray( + predict_derivative_bspline(x_values, self._setup), dtype=np.float64 + ) + if self._linear_functional: + base = linear_functional_basis( + x_values, + by_weights, + lambda values: predict_derivative_bspline(values, self._setup), + ) + setup_base = np.asarray(base, dtype=np.float64) + else: + base = point_base + setup_base = np.asarray(self._setup.basis_train, dtype=np.float64) + + raw_penalties = [np.asarray(S, dtype=np.float64) for S in self._setup.penalties] + scales = [penalty_rescale_factor(setup_base, S) for S in raw_penalties] + self._set_penalty_rescale_factors(scales) + scaled_penalties = [scale_penalty(setup_base, S) for S in raw_penalties] + + if self.pc is not None: + Bc, Sc, C, _ = self._apply_point_constraint( + base, + scaled_penalties, + self.pc, + feature_names=[self._feature_name], + point_basis_fn=lambda pts: predict_derivative_bspline(pts, self._setup)[ + 0 + ], + fixed=self.fixed, + ) + self._basis_train = np.asarray(Bc, dtype=np.float64) + self._penalties = Sc + self._record_constraint_result("pc", C, absorbed_by="runtime") + return self + + self._fit_constraint_policy(base, setup_base, scaled_penalties) + return self + + @property + def basis_train(self): + self._require_fitted() + return self._basis_train + + @property + def penalties(self): + self._require_fitted() + return self._penalties + + @property + def n_coef(self): + self._require_fitted() + return int(self._basis_train.shape[1]) + + def get_penalty_definitions(self): + self._require_fitted() + raw = list(self.penalties) + if not raw: + return [] + selection_defs = self._build_selection_penalty_definitions( + raw, + null_penalty_tol=self.null_penalty_tol, + ) + sp_vals = self._normalized_term_sp(len(raw) + len(selection_defs)) + definitions = [] + for j, penalty in enumerate(raw): + sid = ( + None + if self.smoothing_id is None + else penalty_id_for_local_index( + self.smoothing_id, j, n_penalties=len(raw) + ) + ) + sp_j = sp_vals[j] if j < len(sp_vals) else None + definitions.append( + build_penalty_definition( + self, + penalty, + kind="smooth", + smoothing_id=sid, + sp_value_in=sp_j, + metadata_extra={ + "term_sp": sp_j, + "m": self.m, + "derivative_order": self.m[j + 1], + "is_selection_penalty": False, + }, + local_penalty_index=j, + ) + ) + + for offset, selection in enumerate(selection_defs, start=len(raw)): + sp_j = sp_vals[offset] if offset < len(sp_vals) else None + if sp_j is None: + definitions.append(selection) + continue + definitions.append( + normalize_penalty_spec( + PenaltySpec( + matrix=np.asarray(selection.matrix, dtype=np.float64), + smoothing_id=selection.smoothing_id, + kind=selection.kind, + rank=selection.rank, + null_space_dim=selection.null_space_dim, + is_null_space_penalty=selection.is_null_space_penalty, + sp_mode="fixed" if sp_j >= 0 else "estimate", + sp_value=float(sp_j) if sp_j >= 0 else None, + metadata=dict(selection.metadata), + ) + ) + ) + return definitions + + def transform_new(self, X_new): + self._require_fitted() + x_values = column_as_numeric_array(X_new, self._feature_index) + if self._linear_functional: + basis = linear_functional_basis( + x_values, + by_values_from_new_data(X_new, self._by_state), + lambda values: predict_derivative_bspline(values, self._setup), + ) + if self.constraint_transform is not None: + basis = basis @ self.constraint_transform + return np.asarray(basis, dtype=np.float64) + basis = predict_derivative_bspline(x_values, self._setup) + return self._apply_constraint_transform_and_by(basis, X_new) + + def derivative_matrix(self, X_new=None, order=1): + self._require_fitted() + order = int(order) + if order < 1 or order > int(self._setup.degree): + raise ValueError(f"order must be between 1 and {self._setup.degree}.") + if self._linear_functional: + raise NotImplementedError( + "Derivatives of linear-functional B-spline terms require an " + "explicit functional derivative and are not inferred." + ) + source = self._X_train if X_new is None else X_new + x_values = column_as_numeric_array(source, self._feature_index) + basis = predict_derivative_bspline(x_values, self._setup, deriv=order) + return self._apply_constraint_transform_and_by(basis, source) + + def tensor_marginal_fit_matrices( + self, *, centered=False, apply_np=False, x_train=None + ): + del apply_np, x_train + if len(self._setup.penalties) != 1: + raise NotImplementedError( + "Sorry, tensor products of smooths with multiple penalties are not " + "supported." + ) + setup_base = np.asarray(self._setup.basis_train, dtype=np.float64) + raw_penalty = np.asarray(self._setup.penalties[0], dtype=np.float64) + if centered: + return super().tensor_marginal_fit_matrices(centered=True) + return setup_base, raw_penalty, None + + def tensor_marginal_predict_matrix( + self, X_new, *, centered=False, np_transform=None + ): + if centered: + basis = np.asarray(self.transform_new(X_new), dtype=np.float64) + else: + x_values = column_as_numeric_array(X_new, self._feature_index) + if np.asarray(x_values).ndim != 1: + raise NotImplementedError( + "Matrix-valued B-splines cannot be tensor marginals." + ) + basis = predict_derivative_bspline(x_values, self._setup) + if np_transform is not None: + basis = basis @ np.asarray(np_transform, dtype=np.float64) + return np.asarray(basis, dtype=np.float64) diff --git a/nampy/gam/specs/__init__.py b/nampy/gam/specs/__init__.py index bf4fdd49..b4835990 100644 --- a/nampy/gam/specs/__init__.py +++ b/nampy/gam/specs/__init__.py @@ -8,6 +8,7 @@ CubicRegressionSmoothSpec, CubicShrinkageSmoothSpec, CyclicCubicRegressionSmoothSpec, + DerivativeBSplineSmoothSpec, FactorSmoothInteractionSpec, PSplineSmoothSpec, RandomEffectSmoothSpec, @@ -29,6 +30,7 @@ "CubicRegressionSmoothSpec", "CubicShrinkageSmoothSpec", "CyclicCubicRegressionSmoothSpec", + "DerivativeBSplineSmoothSpec", "FactorSmoothInteractionSpec", "PSplineSmoothSpec", "RandomEffectSmoothSpec", diff --git a/nampy/gam/specs/modeling.py b/nampy/gam/specs/modeling.py index feee207f..0a77e08f 100644 --- a/nampy/gam/specs/modeling.py +++ b/nampy/gam/specs/modeling.py @@ -42,7 +42,7 @@ def make_predictor_specs(model, feature_names, *, knots=None): metadata={}, ) ) - elif basis in {"ps", "cp"}: + elif basis in {"bs", "ps", "cp"}: main_terms.append( TermSpec( kind="smooth", @@ -105,7 +105,7 @@ def make_predictor_specs(model, feature_names, *, knots=None): else: raise NotImplementedError( "Automatic main-effect construction currently supports " - "{'cr','cs','cc','cp','ps','tp','ts','re'}, " + "{'bs','cr','cs','cc','cp','ps','tp','ts','re'}, " f"got {model.basis!r}." ) diff --git a/nampy/gam/specs/smooth.py b/nampy/gam/specs/smooth.py index 3c8d1b09..299ac872 100644 --- a/nampy/gam/specs/smooth.py +++ b/nampy/gam/specs/smooth.py @@ -50,6 +50,14 @@ class PSplineSmoothSpec(BaseSmoothSpec): pc: Any = None +@dataclass(frozen=True) +class DerivativeBSplineSmoothSpec(BaseSmoothSpec): + bs: str = "bs" + m: Any = None + constraint_mode: str = "auto" + pc: Any = None + + @dataclass(frozen=True) class ShapeConstrainedSmoothSpec(BaseSmoothSpec): """SCAM SCOP-spline specification for a named shape basis code.""" @@ -86,6 +94,7 @@ class RandomEffectSmoothSpec(BaseSmoothSpec): @dataclass(frozen=True) class FactorSmoothInteractionSpec(BaseSmoothSpec): bs: str = "fs" + m: Any = None xt: Any = None constraint_mode: str = "auto" @@ -93,6 +102,7 @@ class FactorSmoothInteractionSpec(BaseSmoothSpec): @dataclass(frozen=True) class SumToZeroFactorSmoothSpec(BaseSmoothSpec): bs: str = "sz" + m: Any = None xt: Any = None constraint_mode: str = "auto" @@ -121,6 +131,7 @@ class TensorInteractionSmoothSpec(BaseSmoothSpec): SmoothSpec = Union[ CubicRegressionSmoothSpec, CyclicCubicRegressionSmoothSpec, + DerivativeBSplineSmoothSpec, CubicShrinkageSmoothSpec, PSplineSmoothSpec, ShapeConstrainedSmoothSpec, diff --git a/nampy/gam/specs/smooth_build.py b/nampy/gam/specs/smooth_build.py index d75339de..94a017a2 100644 --- a/nampy/gam/specs/smooth_build.py +++ b/nampy/gam/specs/smooth_build.py @@ -12,6 +12,7 @@ CubicRegressionSmoothSpec, CubicShrinkageSmoothSpec, CyclicCubicRegressionSmoothSpec, + DerivativeBSplineSmoothSpec, FactorSmoothInteractionSpec, PSplineSmoothSpec, RandomEffectSmoothSpec, @@ -98,6 +99,20 @@ def _build_s_ps(opts) -> PSplineSmoothSpec: ) +def _build_s_bs(opts) -> DerivativeBSplineSmoothSpec: + return DerivativeBSplineSmoothSpec( + special="s", + k=opts["k"], + fx=opts["fx"], + select=opts["select"], + sp=opts["sp"], + knots=opts["knots"], + m=opts["m"], + constraint_mode=opts["constraint_mode"], + pc=opts["pc"], + ) + + def _build_s_shape(opts) -> ShapeConstrainedSmoothSpec: return ShapeConstrainedSmoothSpec( special="s", @@ -162,6 +177,7 @@ def _build_s_fs(opts) -> FactorSmoothInteractionSpec: select=opts["select"], sp=opts["sp"], knots=opts["knots"], + m=opts["m"], xt=opts["xt"], ) @@ -174,6 +190,7 @@ def _build_s_sz(opts) -> SumToZeroFactorSmoothSpec: select=opts["select"], sp=opts["sp"], knots=opts["knots"], + m=opts["m"], xt=opts["xt"], ) @@ -184,6 +201,7 @@ def _build_s_sz(opts) -> SumToZeroFactorSmoothSpec: "cc": _build_s_cc, "ps": _build_s_ps, "cp": _build_s_ps, + "bs": _build_s_bs, "tp": _build_s_tp, "ts": _build_s_ts, "re": _build_s_re, @@ -276,7 +294,7 @@ def _is_vector_fx(fx) -> bool: return fx is not None and not np.isscalar(fx) -_PC_SUPPORTED_S_BASES = {"cc", "cp", "cr", "cs", "ps", "tp", "ts"} +_PC_SUPPORTED_S_BASES = {"bs", "cc", "cp", "cr", "cs", "ps", "tp", "ts"} def _dispatch_smooth_spec_from_options(opts) -> SmoothSpec: @@ -292,7 +310,7 @@ def _dispatch_smooth_spec_from_options(opts) -> SmoothSpec: raise NotImplementedError( f"pc= is not supported for s(..., bs={merged['bs']!r}); " "point constraints are only supported for bs in " - "{'cc', 'cp', 'cr', 'cs', 'ps', 'tp', 'ts'}." + "{'bs', 'cc', 'cp', 'cr', 'cs', 'ps', 'tp', 'ts'}." ) return builder(merged) if has_pc and special_key not in {"te", "ti"}: @@ -490,7 +508,7 @@ def _default_k_for_smooth(kind, basis, features, default_k): # mgcv::te()/ti() default k to 5^d per marginal. The current # Python tensor surface supports one feature per marginal, so d = 1. return [5] * len(features) - if str(basis).lower() in {"tp", "ts"}: + if str(basis).lower() in {"bs", "tp", "ts"}: # mgcv/R/smooth.r::s() leaves k = -1; smooth.construct.tp.smooth.spec # resolves the d-dependent default M + c(8, 27, 100)[min(d, 3)] at # construction time (mgcv/R/smooth.r:1316-1318). A flat default here diff --git a/nampy/gam/splines/univariate/__init__.py b/nampy/gam/splines/univariate/__init__.py index 65e53898..75026dc4 100644 --- a/nampy/gam/splines/univariate/__init__.py +++ b/nampy/gam/splines/univariate/__init__.py @@ -1,5 +1,14 @@ """Canonical univariate spline setup surface.""" +from .bs import ( + DerivativeBSplineSetup, + build_derivative_bspline_setup, + derivative_bspline_design, + derivative_bspline_knots, + derivative_penalty_root, + normalize_bspline_orders, + predict_derivative_bspline, +) from .cr import ( CubicSplines, add_full_rank_shrinkage, @@ -24,6 +33,13 @@ from .tp import build_tprs_term_setup, predict_tprs_term __all__ = [ + "DerivativeBSplineSetup", + "build_derivative_bspline_setup", + "derivative_bspline_design", + "derivative_bspline_knots", + "derivative_penalty_root", + "normalize_bspline_orders", + "predict_derivative_bspline", "add_full_rank_shrinkage", "bspline_design_matrix", "cyclic_cubic_bd", diff --git a/nampy/gam/splines/univariate/bs.py b/nampy/gam/splines/univariate/bs.py new file mode 100644 index 00000000..c24950f4 --- /dev/null +++ b/nampy/gam/splines/univariate/bs.py @@ -0,0 +1,307 @@ +"""Derivative-penalized B-spline primitives for ``mgcv``'s ``bs='bs'``.""" + +from __future__ import annotations + +import warnings +from dataclasses import dataclass + +import numpy as np +from scipy.linalg import cholesky_banded, solve + +from ...linalg import symmetrize_matrix +from .ps import bspline_design_matrix, pspline_predict_matrix + + +def _is_missing_order(value) -> bool: + if value is None: + return True + if isinstance(value, str) and value.strip().upper() == "NA": + return True + try: + return bool(np.asarray(value).ndim == 0 and np.isnan(float(value))) + except (TypeError, ValueError): + return False + + +def _integer_order(value, *, position: int) -> int: + try: + numeric = float(value) + except (TypeError, ValueError) as exc: + raise ValueError( + "For bs='bs', m entries must be non-negative integers or NA." + ) from exc + if not np.isfinite(numeric) or numeric != np.rint(numeric) or numeric < 0: + raise ValueError("For bs='bs', m entries must be non-negative integers or NA.") + del position + return int(numeric) + + +def normalize_bspline_orders(m) -> tuple[int, ...]: + """Normalize ``m`` exactly as ``smooth.construct.bs.smooth.spec``.""" + if m is None: + return (3, 2) + if np.isscalar(m): + if _is_missing_order(m): + return (3, 2) + degree = _integer_order(m, position=0) + return (degree, max(0, degree - 1)) + + values = list(np.asarray(m, dtype=object).ravel()) + if len(values) == 0: + raise ValueError("For bs='bs', m must contain a spline degree.") + if len(values) == 1: + return normalize_bspline_orders(values[0]) + + if _is_missing_order(values[0]): + if _is_missing_order(values[1]): + return (3, 2) + values[0] = _integer_order(values[1], position=1) + 1 + if _is_missing_order(values[1]): + values[1] = max(0, _integer_order(values[0], position=0) - 1) + + orders = tuple(_integer_order(value, position=i) for i, value in enumerate(values)) + derivative_orders = orders[1:] + if len(set(derivative_orders)) < len(derivative_orders): + raise ValueError("multiple penalties of the same order is silly") + if any(order > orders[0] for order in derivative_orders): + raise ValueError("requested non-existent derivative in B-spline penalty") + return orders + + +def derivative_bspline_knots(x, bs_dim, degree, supplied_knots=None): + """Port the automatic, endpoint, full, and four-knot constructor rules.""" + values = np.asarray(x, dtype=np.float64).ravel() + degree = int(degree) + bs_dim = int(bs_dim) + nk = bs_dim - degree + 1 + if nk <= 0: + raise ValueError("basis dimension too small for b-spline order") + expected = nk + 2 * degree + + knots = None + if supplied_knots is not None: + knots = np.asarray(supplied_knots, dtype=np.float64).ravel() + + if knots is not None and knots.size == 4 and knots.size < expected: + limits = np.sort(knots) + if nk <= 1: + raise ValueError( + "basis dimension too small for automatic knot construction" + ) + dx = (limits[3] - limits[0]) / float(nk - 1) + lower_outer = limits[0] - dx * degree + upper_outer = limits[3] + dx * degree + lower = np.linspace(lower_outer, limits[0], degree + 1) + middle = ( + np.linspace(limits[1], limits[2], max(0, nk - 2)) + if nk > 2 + else np.empty(0, dtype=np.float64) + ) + upper = np.linspace(limits[3], upper_outer, degree + 1) + return np.concatenate([lower, middle, upper]) + + if knots is None or knots.size == 2: + if knots is None: + lower = float(np.min(values)) + upper = float(np.max(values)) + else: + lower = float(np.min(knots)) + upper = float(np.max(knots)) + if lower > np.min(values) or upper < np.max(values): + raise ValueError("knot range does not include data") + if nk <= 1: + raise ValueError( + "basis dimension too small for automatic knot construction" + ) + width = upper - lower + lower -= width * 0.001 + upper += width * 0.001 + dx = (upper - lower) / float(nk - 1) + return np.linspace( + lower - dx * degree, + upper + dx * degree, + expected, + ) + + if knots.size != expected: + raise ValueError(f"there should be {expected} supplied knots") + if np.any(np.diff(knots) < 0): + raise ValueError("supplied bs knots must be nondecreasing") + return knots + + +def derivative_bspline_design(x, knots, degree, deriv=0): + """Evaluate the constructor basis inside its effective knot interval.""" + values = np.asarray(x, dtype=np.float64).ravel() + knots = np.asarray(knots, dtype=np.float64).ravel() + degree = int(degree) + deriv = int(deriv) + if deriv < 0 or deriv > degree: + raise ValueError("requested non-existent derivative in B-spline penalty") + lower = float(knots[degree]) + upper = float(knots[knots.size - degree - 1]) + if np.min(values) < lower or np.max(values) > upper: + raise ValueError("x out of range") + return bspline_design_matrix( + values, + knots, + degree=degree, + deriv=deriv, + extrapolate=True, + ) + + +def derivative_penalty_root(knots, degree, derivative_order): + """Port mgcv's exact band-Cholesky integrated-derivative penalty root.""" + knots = np.asarray(knots, dtype=np.float64).ravel() + degree = int(degree) + derivative_order = int(derivative_order) + polynomial_degree = degree - derivative_order + if polynomial_degree < 0: + raise ValueError("requested non-existent derivative in B-spline penalty") + + n_basis = int(knots.size - degree - 1) + interior = knots[degree : n_basis + 1] + widths = np.diff(interior) + if np.any(widths < 0): + raise ValueError("supplied bs knots must be nondecreasing") + + if polynomial_degree == 0: + points = 0.5 * (interior[:-1] + interior[1:]) + design = derivative_bspline_design( + points, + knots, + degree=degree, + deriv=derivative_order, + ) + return np.sqrt(widths)[:, None] * design + + steps = np.repeat(widths / polynomial_degree, polynomial_degree) + points = np.cumsum(np.concatenate(([interior[0]], steps)), dtype=np.float64) + points = np.clip(points, interior[0], interior[-1]) + design = derivative_bspline_design( + points, + knots, + degree=degree, + deriv=derivative_order, + ) + + local_nodes = np.linspace(-1.0, 1.0, polynomial_degree + 1) + vandermonde = local_nodes[:, None] ** np.arange(polynomial_degree + 1)[None, :] + inverse_vandermonde = solve( + vandermonde, + np.eye(polynomial_degree + 1), + assume_a="gen", + check_finite=True, + ) + powers = np.add.outer( + np.arange(polynomial_degree + 1), + np.arange(polynomial_degree + 1), + ) + gram = np.where(powers % 2 == 0, 2.0 / (powers + 1.0), 0.0) + local_weight = inverse_vandermonde.T @ gram @ inverse_vandermonde + + n_nodes = widths.size * polynomial_degree + 1 + band = np.zeros((polynomial_degree + 1, n_nodes), dtype=np.float64) + for interval, width in enumerate(widths): + base = interval * polynomial_degree + scale = float(width) / 2.0 + for column in range(polynomial_degree + 1): + for row in range(column, polynomial_degree + 1): + band[row - column, base + column] += scale * local_weight[column, row] + + factor = cholesky_banded( + band, + lower=True, + overwrite_ab=False, + check_finite=True, + ) + root = factor[0, :, None] * design + for offset in range(1, polynomial_degree + 1): + root[:-offset, :] += factor[offset, :-offset, None] * design[offset:, :] + return np.asarray(root, dtype=np.float64) + + +@dataclass +class DerivativeBSplineSetup: + feature_index: int + feature_name: str + degree: int + derivative_orders: tuple[int, ...] + knots: np.ndarray + basis_train: np.ndarray + penalty_roots: tuple[np.ndarray, ...] + penalties: tuple[np.ndarray, ...] + ranks: tuple[int, ...] + null_space_dim: int + bs_dim: int + orders: tuple[int, ...] + + +def build_derivative_bspline_setup( + x, + *, + feature_index, + feature_name, + bs_dim, + m=None, + knots=None, +): + """Build raw ``Bspline.smooth`` basis and integrated derivative penalties.""" + values = np.asarray(x, dtype=np.float64).ravel() + orders = normalize_bspline_orders(m) + degree = int(orders[0]) + derivative_orders = tuple(int(value) for value in orders[1:]) + resolved_bs_dim = max(10, degree) if int(bs_dim) < 0 else int(bs_dim) + full_knots = derivative_bspline_knots( + values, + bs_dim=resolved_bs_dim, + degree=degree, + supplied_knots=knots, + ) + basis = derivative_bspline_design(values, full_knots, degree, deriv=0) + if np.any(np.sum(basis, axis=0) == 0.0): + warnings.warn( + "there is *no* information about some basis coefficients", + stacklevel=2, + ) + if np.unique(values).size < resolved_bs_dim: + warnings.warn( + "basis dimension is larger than number of unique covariates", + stacklevel=2, + ) + + roots = tuple( + derivative_penalty_root(full_knots, degree, order) + for order in derivative_orders + ) + penalties = tuple(symmetrize_matrix(root.T @ root) for root in roots) + ranks = tuple(int(resolved_bs_dim - order) for order in derivative_orders) + null_space_dim = int(min(derivative_orders)) + return DerivativeBSplineSetup( + feature_index=int(feature_index), + feature_name=str(feature_name), + degree=degree, + derivative_orders=derivative_orders, + knots=np.asarray(full_knots, dtype=np.float64), + basis_train=np.asarray(basis, dtype=np.float64), + penalty_roots=roots, + penalties=penalties, + ranks=ranks, + null_space_dim=null_space_dim, + bs_dim=int(resolved_bs_dim), + orders=orders, + ) + + +def predict_derivative_bspline(x_new, setup: DerivativeBSplineSetup, deriv=0): + """Match ``Predict.matrix.Bspline.smooth`` including linear extrapolation.""" + return np.asarray( + pspline_predict_matrix( + x_new, + setup.knots, + basis_order=int(setup.degree) - 1, + deriv=int(deriv), + ), + dtype=np.float64, + ) diff --git a/pyproject.toml b/pyproject.toml index 9b18482a..628bc0f9 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -205,6 +205,7 @@ markers = [ "smooth_cr: tests covering cubic regression smooths", "smooth_cs: tests covering shrinkage cubic regression smooths", "smooth_cc: tests covering cyclic cubic smooths", + "smooth_bs: tests covering integrated-derivative B-spline smooths", "smooth_cp: tests covering cyclic P-spline smooths", "smooth_ps: tests covering P-spline smooths", "smooth_tp: tests covering thin plate smooths", diff --git a/tests/SUBSYSTEM_COVERAGE.md b/tests/SUBSYSTEM_COVERAGE.md index 86b2501e..67225661 100644 --- a/tests/SUBSYSTEM_COVERAGE.md +++ b/tests/SUBSYSTEM_COVERAGE.md @@ -15,7 +15,7 @@ local development notes rather than duplicated here. | Subsystem | Primary owner(s) | Primary tests | Notes | | --- | --- | --- | --- | | Formula/spec parsing | `nampy/gam/formula/`, `nampy/gam/specs/` | `tests/parity/test_mgcv_formula_parse_parity.py` | Direct formula parity vs `mgcv`. | -| Smooth constructors / raw basis owners | `nampy/gam/smooths/`, `nampy/gam/splines/` | `tests/smooths/test_mgcv_raw_constructor_parity.py`, `tests/smooths/test_mgcv_smoothcon_parity.py`, `tests/parity/test_gam_spec_build_owner_contracts.py`, `tests/parity/test_mgcv_cp_combinations_parity.py` | Basis, penalty, constructor, and smoothCon surfaces, including cyclic P-splines (`cp`) across wrapped prediction, tensor/factor-smooth combinations, and the upstream tensor-`m` wrong-length warning and zero fallback. | +| Smooth constructors / raw basis owners | `nampy/gam/smooths/`, `nampy/gam/splines/` | `tests/smooths/test_mgcv_raw_constructor_parity.py`, `tests/smooths/test_mgcv_smoothcon_parity.py`, `tests/parity/test_gam_spec_build_owner_contracts.py`, `tests/parity/test_mgcv_cp_combinations_parity.py`, `tests/parity/test_mgcv_bs_combinations_parity.py` | Basis, penalty, constructor, and smoothCon surfaces, including cyclic P-splines (`cp`) and integrated-derivative B-splines (`bs`) across prediction, multi-penalty, tensor/factor-smooth combinations, and the upstream tensor-`m` wrong-length warning and zero fallback. | | `pc=` / linked `id=` routing | smooth metadata + linked basis owners | `tests/smooths/test_mgcv_pc_id_parity.py` | Localizes shared-smoothing and point-constraint issues, including `te`/`ti` point constraints. | | Design / pre-fit assembly | `nampy/gam/compiler/`, `nampy/gam/fit/penalized_system.py` | `tests/optimization/test_mgcv_gam_setup_assembly_parity.py`, `tests/optimization/test_mgcv_preoptimization_blocks_parity.py`, `tests/optimization/test_mgcv_preoptimization_reparam_parity.py` | Setup, blocks, and reparameterization parity, including one global shared-component block with overlapping linear-predictor indices. | | Term wrapping / by-variable / offset routing | predictor wrapping + compiled term owners | `tests/optimization/test_gam_term_wrapping_owner_contracts.py` | Localizes wrapped predictor blocks, offset routing, and general-family block ownership before broader prediction parity. | diff --git a/tests/TAXONOMY.md b/tests/TAXONOMY.md index 8694bedc..0c4e6aec 100644 --- a/tests/TAXONOMY.md +++ b/tests/TAXONOMY.md @@ -12,7 +12,7 @@ The GAM test suite is intentionally overlapping. The goal is fast subset runs an - `tests/`: shared helpers, marker inference, taxonomy registry, static reference fixtures, and parity-generation R scripts ## Taxonomy Axes -- `smooth_`: `cr`, `cs`, `cc`, `cp`, `ps`, `tp`, `ts`, `te`, `ti`, `fs`, `sz`, `re` +- `smooth_`: `bs`, `cr`, `cs`, `cc`, `cp`, `ps`, `tp`, `ts`, `te`, `ti`, `fs`, `sz`, `re` - `family_`: `gaussian`, `binomial`, `poisson`, `gamma`, `negbin`, `gaulss`, `gammals`, `general` - `method_`: `fixed`, `reml`, `ml`, `laml`, `gcv`, `ubre` - `link_`: `identity`, `log`, `inverse`, `logit`, `probit`, `cloglog`, `cauchit`, `sqrt` diff --git a/tests/_taxonomy_registry.py b/tests/_taxonomy_registry.py index 0ca0c388..d949bb36 100644 --- a/tests/_taxonomy_registry.py +++ b/tests/_taxonomy_registry.py @@ -14,6 +14,7 @@ def _leaf(leaf_id: str, *nodeid_parts: str) -> LeafCoverageExpectation: _SMOOTH_MARK_NAMES = { + "bs": "smooth_bs", "cr": "smooth_cr", "cs": "smooth_cs", "cc": "smooth_cc", @@ -124,6 +125,11 @@ def _leaf(leaf_id: str, *nodeid_parts: str) -> LeafCoverageExpectation: } _PRIMARY_COVERAGE_BY_MARK = { + "smooth_bs": ( + "tests/parity/test_mgcv_bs_combinations_parity.py", + "tests/smooths/test_mgcv_raw_constructor_parity.py", + "tests/smooths/test_mgcv_smoothcon_parity.py", + ), "smooth_cr": ( "tests/parity/test_mgcv_snapshot_core_matrix.py", "tests/smooths/test_mgcv_smoothcon_parity.py", diff --git a/tests/conftest.py b/tests/conftest.py index ef31dc19..3bc32726 100644 --- a/tests/conftest.py +++ b/tests/conftest.py @@ -236,6 +236,10 @@ def _infer_marks_from_text(texts: list[str]) -> set[str]: for token, mark in _SMOOTH_MARK_NAMES.items(): if token in {"te", "ti"}: continue + if token == "bs": + if f'bs="{token}"' in joined or f"bs='{token}'" in joined: + marks.add(mark) + continue if ( f'bs="{token}"' in joined or f"bs='{token}'" in joined diff --git a/tests/diagnostics/test_mgcv_k_check_parity.py b/tests/diagnostics/test_mgcv_k_check_parity.py index 15d8d321..d1900f3d 100644 --- a/tests/diagnostics/test_mgcv_k_check_parity.py +++ b/tests/diagnostics/test_mgcv_k_check_parity.py @@ -269,6 +269,14 @@ class TestKCheckParity: {"x0", "x1"}, 1e-4, ), + ( + lambda: _make_gaussian_data(seed=602, n=180), + 'y ~ s(x0, bs="bs", k=8) + s(x1, bs="bs", k=8)', + "gaussian", + "REML", + {"x0", "x1"}, + 1e-4, + ), ( lambda: _make_gaussian_data(seed=123, n=180), 'y ~ te(x0, x1, bs=["cr","cr"], k=[5,5])', @@ -283,6 +291,7 @@ class TestKCheckParity: "gaussian_cr_fixed", "gaussian_ps", "gaussian_cp", + "gaussian_bs", "gaussian_te", ], ) diff --git a/tests/mgcv_parity_utils.py b/tests/mgcv_parity_utils.py index 48eb9ce8..fbd3c993 100644 --- a/tests/mgcv_parity_utils.py +++ b/tests/mgcv_parity_utils.py @@ -1608,6 +1608,11 @@ def _run_mgcv_raw_constructor( knots = pack_vector(sm$knots, "numeric"), m = pack_vector(sm$m, "integer") ), + "Bspline.smooth" = list( + knots = pack_vector(sm$knots, "numeric"), + m = pack_vector(sm$m, "numeric"), + D = if (is.null(sm$D)) list() else lapply(sm$D, pack_matrix) + ), "tprs.smooth" = list( Xu = pack_matrix(sm$Xu), UZ = pack_matrix(sm$UZ), @@ -1857,12 +1862,11 @@ def _run_mgcv_smoothcon_predict_matrix( knots: dict | None = None, absorb_cons: bool = True, scale_penalty: bool = True, + deriv: int | None = None, ): smooth_expr_r = _normalize_python_formula_text(smooth_expr) knots_payload = _normalize_raw_constructor_knots(knots) - _cache_key = _mgcv_fixture_key( - "smoothcon_predict_matrix", - { + cache_parts = { "version": _SMOOTHCON_PREDICT_MATRIX_FIXTURE_VERSION, "data": _df_fixture_repr(data), "newdata": _df_fixture_repr(newdata), @@ -1870,8 +1874,10 @@ def _run_mgcv_smoothcon_predict_matrix( "knots": json.dumps(knots_payload, sort_keys=True, default=str), "absorb_cons": bool(absorb_cons), "scale_penalty": bool(scale_penalty), - }, - ) + } + if deriv is not None: + cache_parts["deriv"] = int(deriv) + _cache_key = _mgcv_fixture_key("smoothcon_predict_matrix", cache_parts) cached = _mgcv_fixture_load(_cache_key) if cached is not None: return _decode_packed_matrix_payload(cached) @@ -1892,8 +1898,8 @@ def _run_mgcv_smoothcon_predict_matrix( } out <- args[[3]] kn <- NULL -if (length(args) >= 8 && nzchar(args[[8]])) { - kraw <- fromJSON(args[[8]], simplifyVector = FALSE) +if (length(args) >= 7 && nzchar(args[[7]])) { + kraw <- fromJSON(args[[7]], simplifyVector = FALSE) kn <- lapply(kraw, function(v) { if (is.null(v)) return(NULL) vals <- unlist(v, recursive = TRUE, use.names = FALSE) @@ -1923,6 +1929,7 @@ def _run_mgcv_smoothcon_predict_matrix( absorb.cons = absorb_cons, scale.penalty = scale_penalty )[[1]] +if (length(args) >= 8 && nzchar(args[[8]])) sm$deriv <- as.integer(args[[8]]) pm <- PredictMat(sm, newd) write_json( list(X = pack_matrix(pm)), @@ -1957,6 +1964,7 @@ def _run_mgcv_smoothcon_predict_matrix( "true" if absorb_cons else "false", "true" if scale_penalty else "false", knots_json, + "" if deriv is None else str(int(deriv)), ), check=True, cwd=_REPO_ROOT, diff --git a/tests/parity/test_gam_pipeline_combination_matrix.py b/tests/parity/test_gam_pipeline_combination_matrix.py index 3b2022b9..1df32e62 100644 --- a/tests/parity/test_gam_pipeline_combination_matrix.py +++ b/tests/parity/test_gam_pipeline_combination_matrix.py @@ -200,7 +200,7 @@ def test_stage_1_supported_numeric_factor_interactions_rebuild_on_newdata_like_m np.testing.assert_allclose(actual_se, np.asarray(expected["se"]).ravel(), atol=2e-8, rtol=2e-8) -@pytest.mark.parametrize("basis", ["cr", "cs", "cc", "cp", "ps", "tp", "ts"]) +@pytest.mark.parametrize("basis", ["bs", "cr", "cs", "cc", "cp", "ps", "tp", "ts"]) def test_stage_2_univariate_runtime_boundary_predictions_and_se_match_mgcv(basis): """Every supported univariate runtime matches behavior at and beyond fit bounds.""" data = _formula_data(seed=903, n=90)[["y", "x0"]].rename(columns={"x0": "x"}) diff --git a/tests/parity/test_mgcv_bs_combinations_parity.py b/tests/parity/test_mgcv_bs_combinations_parity.py new file mode 100644 index 00000000..97c4561d --- /dev/null +++ b/tests/parity/test_mgcv_bs_combinations_parity.py @@ -0,0 +1,198 @@ +"""Integrated parity coverage for derivative-penalized B-splines (``bs='bs'``).""" + +from __future__ import annotations + +import numpy as np +import pandas as pd +import pytest + +from nampy.gam import GAM +from nampy.gam.splines.univariate.bs import build_derivative_bspline_setup +from tests.mgcv_parity_utils import ( + _assert_basic_mgcv_parity, + _fit_nampy_model, + _fit_nampy_snapshot, + _run_mgcv_snapshot, +) + + +def _bs_data(seed=251, n=190): + rng = np.random.default_rng(seed) + x0 = rng.uniform(-2.0, 2.0, size=n) + x1 = rng.uniform(-1.5, 2.5, size=n) + z = 0.8 + rng.uniform(-0.4, 0.7, size=n) + f = np.asarray(["a", "b", "c"], dtype=object)[np.arange(n) % 3] + f1 = np.asarray(["u", "v"], dtype=object)[np.arange(n) % 2] + y = ( + 0.2 + + z * np.sin(1.2 * x0) + + 0.35 * x1**2 + + 0.2 * (f == "b") + - 0.15 * (f1 == "v") + + rng.normal(scale=0.12, size=n) + ) + return pd.DataFrame({"y": y, "x0": x0, "x1": x1, "z": z, "f": f, "f1": f1}) + + +def _assert_snapshot_fit(actual, expected, *, atol=4e-8): + for key in ("response", "link"): + np.testing.assert_allclose( + actual["predictions"][key], + expected["predictions"][key], + atol=atol, + rtol=atol, + ) + np.testing.assert_allclose( + actual["fit"]["edf_total"], expected["fit"]["edf_total"], atol=atol, rtol=atol + ) + + +def test_bs_numeric_by_select_true_matches_mgcv(): + data = _bs_data(seed=252) + formula = 'y ~ s(x0, by=z, bs="bs", k=9)' + actual = _fit_nampy_snapshot(data, formula, "gaussian", "REML", select=True) + expected = _run_mgcv_snapshot(data, formula, "gaussian", "REML", select=True) + assert len(actual["fit"]["smoothing_params"]) == 2 + _assert_basic_mgcv_parity( + actual, + expected, + pred_atol=3e-6, + pred_rtol=3e-6, + sp_log_atol=5e-5, + criterion_atol=4e-8, + ) + + +def test_bs_factor_by_fixed_sp_matches_mgcv(): + data = _bs_data(seed=253) + formula = 'y ~ s(x0, by=f, bs="bs", k=8, sp=0.7)' + actual = _fit_nampy_snapshot(data, formula, "gaussian", "fixed") + expected = _run_mgcv_snapshot(data, formula, "gaussian", "REML") + _assert_snapshot_fit(actual, expected) + + +def test_bs_linked_multi_penalty_terms_pool_basis_and_share_two_sp(): + data = _bs_data(seed=254) + formula = ( + 'y ~ s(x0, bs="bs", k=9, m=[3,2,0], id="derivative", sp=[0.6,0.8])' + ' + s(x1, bs="bs", k=9, m=[3,2,0], id="derivative")' + ) + model = _fit_nampy_model(data, formula, "gaussian", "fixed") + expected = _run_mgcv_snapshot(data, formula, "gaussian", "REML") + assert len(model.smoothing_params) == 2 + runtimes = [ + term.predict_fn.__self__ + for term in model.gam_result_.compiled_model.compiled_terms + if term.term_type == "smooth" + ] + assert len(runtimes) == 2 + np.testing.assert_allclose(runtimes[0]._setup.knots, runtimes[1]._setup.knots) + pooled = np.concatenate([data["x0"].to_numpy(), data["x1"].to_numpy()]) + assert runtimes[0]._setup.knots[3] <= np.min(pooled) + assert runtimes[0]._setup.knots[-4] >= np.max(pooled) + actual = model.parity_snapshot(X=data, include_covariances=True) + _assert_snapshot_fit(actual, expected, atol=8e-8) + + +def test_bs_fixed_term_has_no_penalty_and_matches_mgcv(): + data = _bs_data(seed=255) + formula = 'y ~ s(x0, bs="bs", k=8, fx=True)' + model = _fit_nampy_model(data, formula, "gaussian", "fixed") + assert model.gam_result_.compiled_model.compiled_penalties == () + actual = model.parity_snapshot(X=data, include_covariances=True) + expected = _run_mgcv_snapshot(data, formula, "gaussian", "REML") + _assert_snapshot_fit(actual, expected) + + +@pytest.mark.parametrize( + "formula", + [ + 'y ~ te(x0, x1, bs=["bs","bs"], k=[5,6], m=[2,1], sp=[0.6,0.8])', + 'y ~ ti(x0, x1, bs=["bs","bs"], k=[5,6], m=[2,1], sp=[0.6,0.8])', + ], + ids=["te", "ti"], +) +def test_bs_tensor_marginal_fixed_sp_fit_matches_mgcv(formula): + data = _bs_data(seed=256, n=170) + actual = _fit_nampy_snapshot(data, formula, "gaussian", "fixed") + expected = _run_mgcv_snapshot(data, formula, "gaussian", "REML") + _assert_snapshot_fit(actual, expected, atol=3e-7) + + +def test_bs_multiply_penalized_tensor_margin_is_rejected(): + data = _bs_data(seed=257, n=80) + formula = 'y ~ te(x0, x1, bs=["bs","bs"], k=[6,6], m=[[3,2,1],[3,2]])' + with pytest.raises(NotImplementedError, match="multiple penalties"): + GAM(formula=formula).fit(data=data) + + +@pytest.mark.parametrize( + "formula", + [ + 'y ~ s(f, x0, bs="fs", k=6, xt="bs", m=[3,2], sp=[0.7,0.9,1.1])', + 'y ~ s(f, f1, x0, bs="sz", k=6, xt="bs", m=[3,2], id="shared", sp=0.7)', + ], + ids=["fs", "sz"], +) +def test_bs_factor_smooth_base_fixed_sp_fit_matches_mgcv(formula): + data = _bs_data(seed=258, n=180) + actual = _fit_nampy_snapshot(data, formula, "gaussian", "fixed") + expected = _run_mgcv_snapshot(data, formula, "gaussian", "REML") + _assert_snapshot_fit(actual, expected, atol=4e-7) + + +@pytest.mark.parametrize("basis", ["fs", "sz"]) +def test_bs_multiply_penalized_factor_smooth_base_is_rejected(basis): + data = _bs_data(seed=259, n=80) + formula = f'y ~ s(f, x0, bs="{basis}", k=6, xt="bs", m=[3,2,1])' + with pytest.raises(NotImplementedError, match="multiply penalized basis"): + GAM(formula=formula).fit(data=data) + + +def test_bs_array_api_and_persistence_preserve_extrapolated_prediction(tmp_path): + data = _bs_data(seed=260, n=150) + features = data[["x0", "x1"]] + model = GAM( + family="gaussian", + basis="bs", + k=8, + optimize_smoothing=False, + smoothing_params=[0.5, 0.8], + ).fit(X=features, y=data["y"].to_numpy(dtype=np.float64)) + newdata = pd.DataFrame({"x0": [-4.0, 0.0, 4.0], "x1": [-3.0, 1.0, 5.0]}) + expected = model.predict(newdata, type="link") + path = tmp_path / "bs.pkl" + model.save_model(path) + restored = GAM.load_model(path) + np.testing.assert_allclose(restored.predict(newdata, type="link"), expected) + + +@pytest.mark.parametrize( + "formula,message", + [ + ('y ~ s(x0, bs="bs", k=2, m=[3,2])', "basis dimension too small"), + ('y ~ s(x0, bs="bs", k=6, m=[3,4])', "non-existent derivative"), + ('y ~ s(x0, bs="bs", k=6, m=[3,2,2])', "multiple penalties"), + ('y ~ s(x0, bs="bs", k=6, m=[3.5,2])', "non-negative integers"), + ], +) +def test_bs_invalid_orders_fail_loudly(formula, message): + data = _bs_data(seed=261, n=40) + with pytest.raises(ValueError, match=message): + GAM(formula=formula).fit(data=data) + + +def test_bs_knot_validation_and_unique_covariate_warning(): + x = np.linspace(0.0, 1.0, 30) + kwargs = { + "feature_index": 0, + "feature_name": "x", + "bs_dim": 8, + "m": (3, 2), + } + with pytest.raises(ValueError, match="knot range does not include data"): + build_derivative_bspline_setup(x, knots=[0.2, 0.8], **kwargs) + with pytest.raises(ValueError, match="there should be 12 supplied knots"): + build_derivative_bspline_setup(x, knots=np.linspace(0.0, 1.0, 11), **kwargs) + with pytest.warns(UserWarning, match="larger than number of unique"): + 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