Source code for causalpy.pymc_models

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"""Custom PyMC models for causal inference"""

from typing import Any, Dict, Optional

import arviz as az
import numpy as np
import pandas as pd
import pymc as pm
import pytensor.tensor as pt
import xarray as xr
from arviz import r2_score
from patsy import dmatrix

from causalpy.utils import round_num


[docs] class PyMCModel(pm.Model): """A wrapper class for PyMC models. This provides a scikit-learn like interface with methods like `fit`, `predict`, and `score`. It also provides other methods which are useful for causal inference. Example ------- >>> import causalpy as cp >>> import numpy as np >>> import pymc as pm >>> from causalpy.pymc_models import PyMCModel >>> class MyToyModel(PyMCModel): ... def build_model(self, X, y, coords): ... with self: ... self.add_coords(coords) ... X_ = pm.Data(name="X", value=X) ... y_ = pm.Data(name="y", value=y) ... beta = pm.Normal( ... "beta", mu=0, sigma=1, shape=(y.shape[1], X.shape[1]) ... ) ... sigma = pm.HalfNormal("sigma", sigma=1, shape=y.shape[1]) ... mu = pm.Deterministic( ... "mu", pm.math.dot(X_, beta.T), dims=["obs_ind", "treated_units"] ... ) ... pm.Normal("y_hat", mu=mu, sigma=sigma, observed=y_) >>> rng = np.random.default_rng(seed=42) >>> X = xr.DataArray( ... rng.normal(loc=0, scale=1, size=(20, 2)), ... dims=["obs_ind", "coeffs"], ... coords={"obs_ind": np.arange(20), "coeffs": ["coeff_0", "coeff_1"]}, ... ) >>> y = xr.DataArray( ... rng.normal(loc=0, scale=1, size=(20, 1)), ... dims=["obs_ind", "treated_units"], ... coords={"obs_ind": np.arange(20), "treated_units": ["unit_0"]}, ... ) >>> model = MyToyModel( ... sample_kwargs={ ... "chains": 2, ... "draws": 2000, ... "progressbar": False, ... "random_seed": 42, ... } ... ) >>> model.fit( ... X, ... y, ... coords={ ... "coeffs": ["coeff_0", "coeff_1"], ... "obs_ind": np.arange(20), ... "treated_units": ["unit_0"], ... }, ... ) Inference data... >>> model.score(X, y) # doctest: +ELLIPSIS unit_0_r2 ... unit_0_r2_std ... dtype: float64 >>> X_new = rng.normal(loc=0, scale=1, size=(20, 2)) >>> model.predict(X_new) Inference data... """
[docs] def __init__(self, sample_kwargs: Optional[Dict[str, Any]] = None): """ :param sample_kwargs: A dictionary of kwargs that get unpacked and passed to the :func:`pymc.sample` function. Defaults to an empty dictionary. """ super().__init__() self.idata = None self.sample_kwargs = sample_kwargs if sample_kwargs is not None else {}
[docs] def build_model(self, X, y, coords) -> None: """Build the model, must be implemented by subclass.""" raise NotImplementedError("This method must be implemented by a subclass")
def _data_setter(self, X: xr.DataArray) -> None: """ Set data for the model. This method is used internally to register new data for the model for prediction. NOTE: We are actively changing the `X`. Often, this matrix will have a different number of rows than the original data. So to make the shapes work, we need to update all data nodes in the model to have the correct shape. The values are not used, so we set them to 0. In our case, we just have data nodes X and y, but if in the future we get more complex models with more data nodes, then we'll need to update all of them - ideally programmatically. """ new_no_of_observations = X.shape[0] # Use integer indices for obs_ind to avoid datetime compatibility issues with PyMC obs_coords = np.arange(new_no_of_observations) with self: # Get the number of treated units from the model coordinates treated_units_coord = getattr(self, "coords", {}).get( "treated_units", ["unit_0"] ) n_treated_units = len(treated_units_coord) # Always use 2D format for consistency pm.set_data( {"X": X, "y": np.zeros((new_no_of_observations, n_treated_units))}, coords={"obs_ind": obs_coords}, )
[docs] def fit(self, X, y, coords: Optional[Dict[str, Any]] = None) -> None: """Draw samples from posterior, prior predictive, and posterior predictive distributions, placing them in the model's idata attribute. """ # Ensure random_seed is used in sample_prior_predictive() and # sample_posterior_predictive() if provided in sample_kwargs. random_seed = self.sample_kwargs.get("random_seed", None) self.build_model(X, y, coords) with self: self.idata = pm.sample(**self.sample_kwargs) self.idata.extend(pm.sample_prior_predictive(random_seed=random_seed)) self.idata.extend( pm.sample_posterior_predictive( self.idata, progressbar=False, random_seed=random_seed ) ) return self.idata
[docs] def predict(self, X: xr.DataArray): """ Predict data given input data `X` .. caution:: Results in KeyError if model hasn't been fit. """ # Ensure random_seed is used in sample_prior_predictive() and # sample_posterior_predictive() if provided in sample_kwargs. random_seed = self.sample_kwargs.get("random_seed", None) self._data_setter(X) with self: pp = pm.sample_posterior_predictive( self.idata, var_names=["y_hat", "mu"], progressbar=False, random_seed=random_seed, ) # Assign coordinates from input X to ensure xarray operations work correctly # This is necessary because PyMC uses integer indices internally, but we need # to preserve the original coordinates (e.g., datetime indices) for proper # alignment with other xarray operations like calculate_impact() if isinstance(X, xr.DataArray) and "obs_ind" in X.coords: pp["posterior_predictive"] = pp["posterior_predictive"].assign_coords( obs_ind=X.obs_ind ) return pp
[docs] def score(self, X: xr.DataArray, y: xr.DataArray) -> pd.Series: """Score the Bayesian :math:`R^2` given inputs ``X`` and outputs ``y``. Note that the score is based on a comparison of the observed data ``y`` and the model's expected value of the data, `mu`. .. caution:: The Bayesian :math:`R^2` is not the same as the traditional coefficient of determination, https://en.wikipedia.org/wiki/Coefficient_of_determination. """ mu = self.predict(X) mu_data = az.extract(mu, group="posterior_predictive", var_names="mu") scores = {} # Always iterate over treated_units dimension - no branching needed! for i, unit in enumerate(mu_data.coords["treated_units"].values): unit_mu = mu_data.sel(treated_units=unit).T # (sample, obs_ind) unit_y = y.sel(treated_units=unit).data unit_score = r2_score(unit_y, unit_mu.data) scores[f"unit_{i}_r2"] = unit_score["r2"] scores[f"unit_{i}_r2_std"] = unit_score["r2_std"] return pd.Series(scores)
[docs] def calculate_impact( self, y_true: xr.DataArray, y_pred: az.InferenceData ) -> xr.DataArray: impact = y_true - y_pred["posterior_predictive"]["y_hat"] return impact.transpose(..., "obs_ind")
[docs] def calculate_cumulative_impact(self, impact): return impact.cumsum(dim="obs_ind")
[docs] def print_coefficients(self, labels, round_to=None) -> None: def print_row( max_label_length: int, name: str, coeff_samples: xr.DataArray, round_to: int ) -> None: """Print one row of the coefficient table""" formatted_name = f" {name: <{max_label_length}}" formatted_val = f"{round_num(coeff_samples.mean().data, round_to)}, 94% HDI [{round_num(coeff_samples.quantile(0.03).data, round_to)}, {round_num(coeff_samples.quantile(1 - 0.03).data, round_to)}]" # noqa: E501 print(f" {formatted_name} {formatted_val}") def print_coefficients_for_unit( unit_coeffs: xr.DataArray, unit_sigma: xr.DataArray, labels: list, round_to: int, ) -> None: """Print coefficients for a single unit""" # Determine the width of the longest label max_label_length = max(len(name) for name in labels + ["sigma"]) for name in labels: coeff_samples = unit_coeffs.sel(coeffs=name) print_row(max_label_length, name, coeff_samples, round_to) # Add coefficient for measurement std print_row(max_label_length, "sigma", unit_sigma, round_to) print("Model coefficients:") coeffs = az.extract(self.idata.posterior, var_names="beta") # Always has treated_units dimension - no branching needed! treated_units = coeffs.coords["treated_units"].values for unit in treated_units: if len(treated_units) > 1: print(f"\nTreated unit: {unit}") unit_coeffs = coeffs.sel(treated_units=unit) unit_sigma = az.extract(self.idata.posterior, var_names="sigma").sel( treated_units=unit ) print_coefficients_for_unit(unit_coeffs, unit_sigma, labels, round_to or 2)
[docs] class LinearRegression(PyMCModel): r""" Custom PyMC model for linear regression. Defines the PyMC model .. math:: \beta &\sim \mathrm{Normal}(0, 50) \\ \sigma &\sim \mathrm{HalfNormal}(1) \\ \mu &= X \cdot \beta \\ y &\sim \mathrm{Normal}(\mu, \sigma) \\ Example -------- >>> import causalpy as cp >>> import numpy as np >>> import xarray as xr >>> from causalpy.pymc_models import LinearRegression >>> rd = cp.load_data("rd") >>> rd["treated"] = rd["treated"].astype(int) >>> coeffs = ["x", "treated"] >>> X = xr.DataArray( ... rd[coeffs].values, ... dims=["obs_ind", "coeffs"], ... coords={"obs_ind": rd.index, "coeffs": coeffs}, ... ) >>> y = xr.DataArray( ... rd["y"].values[:, None], ... dims=["obs_ind", "treated_units"], ... coords={"obs_ind": rd.index, "treated_units": ["unit_0"]}, ... ) >>> lr = LinearRegression(sample_kwargs={"progressbar": False}) >>> coords={"coeffs": coeffs, "obs_ind": np.arange(rd.shape[0]), "treated_units": ["unit_0"]} >>> lr.fit(X, y, coords=coords) Inference data... """ # noqa: W605
[docs] def build_model(self, X, y, coords): """ Defines the PyMC model """ with self: # Ensure treated_units coordinate exists for consistency if "treated_units" not in coords: coords = coords.copy() coords["treated_units"] = ["unit_0"] self.add_coords(coords) X = pm.Data("X", X, dims=["obs_ind", "coeffs"]) y = pm.Data("y", y, dims=["obs_ind", "treated_units"]) beta = pm.Normal("beta", 0, 50, dims=["treated_units", "coeffs"]) sigma = pm.HalfNormal("sigma", 1, dims="treated_units") mu = pm.Deterministic( "mu", pt.dot(X, beta.T), dims=["obs_ind", "treated_units"] ) pm.Normal("y_hat", mu, sigma, observed=y, dims=["obs_ind", "treated_units"])
[docs] class WeightedSumFitter(PyMCModel): r""" Used for synthetic control experiments. Defines the PyMC model: .. math:: \sigma &\sim \mathrm{HalfNormal}(1) \\ \beta &\sim \mathrm{Dirichlet}(1,...,1) \\ \mu &= X \cdot \beta \\ y &\sim \mathrm{Normal}(\mu, \sigma) \\ Example -------- >>> import causalpy as cp >>> import numpy as np >>> import xarray as xr >>> from causalpy.pymc_models import WeightedSumFitter >>> sc = cp.load_data("sc") >>> control_units = ['a', 'b', 'c', 'd', 'e', 'f', 'g'] >>> X = xr.DataArray( ... sc[control_units].values, ... dims=["obs_ind", "coeffs"], ... coords={"obs_ind": sc.index, "coeffs": control_units}, ... ) >>> y = xr.DataArray( ... sc['actual'].values.reshape((sc.shape[0], 1)), ... dims=["obs_ind", "treated_units"], ... coords={"obs_ind": sc.index, "treated_units": ["actual"]}, ... ) >>> coords = { ... "coeffs": control_units, ... "treated_units": ["actual"], ... "obs_ind": np.arange(sc.shape[0]), ... } >>> wsf = WeightedSumFitter(sample_kwargs={"progressbar": False}) >>> wsf.fit(X, y, coords=coords) Inference data... """ # noqa: W605
[docs] def build_model(self, X, y, coords): """ Defines the PyMC model """ with self: self.add_coords(coords) n_predictors = X.sizes["coeffs"] X = pm.Data("X", X, dims=["obs_ind", "coeffs"]) y = pm.Data("y", y, dims=["obs_ind", "treated_units"]) beta = pm.Dirichlet( "beta", a=np.ones(n_predictors), dims=["treated_units", "coeffs"] ) sigma = pm.HalfNormal("sigma", 1, dims="treated_units") mu = pm.Deterministic( "mu", pt.dot(X, beta.T), dims=["obs_ind", "treated_units"] ) pm.Normal("y_hat", mu, sigma, observed=y, dims=["obs_ind", "treated_units"])
[docs] class InstrumentalVariableRegression(PyMCModel): """Custom PyMC model for instrumental linear regression Example -------- >>> import causalpy as cp >>> import numpy as np >>> from causalpy.pymc_models import InstrumentalVariableRegression >>> N = 10 >>> e1 = np.random.normal(0, 3, N) >>> e2 = np.random.normal(0, 1, N) >>> Z = np.random.uniform(0, 1, N) >>> ## Ensure the endogeneity of the the treatment variable >>> X = -1 + 4 * Z + e2 + 2 * e1 >>> y = 2 + 3 * X + 3 * e1 >>> t = X.reshape(10, 1) >>> y = y.reshape(10, 1) >>> Z = np.asarray([[1, Z[i]] for i in range(0, 10)]) >>> X = np.asarray([[1, X[i]] for i in range(0, 10)]) >>> COORDS = {"instruments": ["Intercept", "Z"], "covariates": ["Intercept", "X"]} >>> sample_kwargs = { ... "tune": 5, ... "draws": 10, ... "chains": 2, ... "cores": 2, ... "target_accept": 0.95, ... "progressbar": False, ... } >>> iv_reg = InstrumentalVariableRegression(sample_kwargs=sample_kwargs) >>> iv_reg.fit( ... X, ... Z, ... y, ... t, ... COORDS, ... { ... "mus": [[-2, 4], [0.5, 3]], ... "sigmas": [1, 1], ... "eta": 2, ... "lkj_sd": 1, ... }, ... None, ... ) Inference data... """
[docs] def build_model(self, X, Z, y, t, coords, priors): """Specify model with treatment regression and focal regression data and priors :param X: A pandas dataframe used to predict our outcome y :param Z: A pandas dataframe used to predict our treatment variable t :param y: An array of values representing our focal outcome y :param t: An array of values representing the treatment t of which we're interested in estimating the causal impact :param coords: A dictionary with the coordinate names for our instruments and covariates :param priors: An optional dictionary of priors for the mus and sigmas of both regressions :code:`priors = {"mus": [0, 0], "sigmas": [1, 1], "eta": 2, "lkj_sd": 2}` """ # --- Priors --- with self: self.add_coords(coords) beta_t = pm.Normal( name="beta_t", mu=priors["mus"][0], sigma=priors["sigmas"][0], dims="instruments", ) beta_z = pm.Normal( name="beta_z", mu=priors["mus"][1], sigma=priors["sigmas"][1], dims="covariates", ) sd_dist = pm.Exponential.dist(priors["lkj_sd"], shape=2) chol, corr, sigmas = pm.LKJCholeskyCov( name="chol_cov", eta=priors["eta"], n=2, sd_dist=sd_dist, ) # compute and store the covariance matrix pm.Deterministic(name="cov", var=pt.dot(l=chol, r=chol.T)) # --- Parameterization --- mu_y = pm.Deterministic(name="mu_y", var=pt.dot(X, beta_z)) # focal regression mu_t = pm.Deterministic(name="mu_t", var=pt.dot(Z, beta_t)) # instrumental regression mu = pm.Deterministic(name="mu", var=pt.stack(tensors=(mu_y, mu_t), axis=1)) # --- Likelihood --- pm.MvNormal( name="likelihood", mu=mu, chol=chol, observed=np.stack(arrays=(y.flatten(), t.flatten()), axis=1), shape=(X.shape[0], 2), )
[docs] def sample_predictive_distribution(self, ppc_sampler="jax"): """Function to sample the Multivariate Normal posterior predictive Likelihood term in the IV class. This can be slow without using the JAX sampler compilation method. If using the JAX sampler it will sample only the posterior predictive distribution. If using the PYMC sampler if will sample both the prior and posterior predictive distributions.""" random_seed = self.sample_kwargs.get("random_seed", None) if ppc_sampler == "jax": with self: self.idata.extend( pm.sample_posterior_predictive( self.idata, random_seed=random_seed, compile_kwargs={"mode": "JAX"}, ) ) elif ppc_sampler == "pymc": with self: self.idata.extend(pm.sample_prior_predictive(random_seed=random_seed)) self.idata.extend( pm.sample_posterior_predictive( self.idata, random_seed=random_seed, ) )
[docs] def fit(self, X, Z, y, t, coords, priors, ppc_sampler=None): """Draw samples from posterior distribution and potentially from the prior and posterior predictive distributions. The fit call can take values for the ppc_sampler = ['jax', 'pymc', None] We default to None, so the user can determine if they wish to spend time sampling the posterior predictive distribution independently. """ # Ensure random_seed is used in sample_prior_predictive() and # sample_posterior_predictive() if provided in sample_kwargs. # Use JAX for ppc sampling of multivariate likelihood self.build_model(X, Z, y, t, coords, priors) with self: self.idata = pm.sample(**self.sample_kwargs) self.sample_predictive_distribution(ppc_sampler=ppc_sampler) return self.idata
[docs] class PropensityScore(PyMCModel): r""" Custom PyMC model for inverse propensity score models .. note: Generally, the `.fit()` method should be used rather than calling `.build_model()` directly. Defines the PyMC model .. math:: \beta &\sim \mathrm{Normal}(0, 1) \\ \sigma &\sim \mathrm{HalfNormal}(1) \\ \mu &= X \cdot \beta \\ p &= \text{logit}^{-1}(\mu) \\ t &\sim \mathrm{Bernoulli}(p) Example -------- >>> import causalpy as cp >>> import numpy as np >>> from causalpy.pymc_models import PropensityScore >>> df = cp.load_data('nhefs') >>> X = df[["age", "race"]] >>> t = np.asarray(df["trt"]) >>> ps = PropensityScore(sample_kwargs={"progressbar": False}) >>> ps.fit(X, t, coords={ ... 'coeffs': ['age', 'race'], ... 'obs_ind': np.arange(df.shape[0]) ... }, ... prior={'b': [0, 1]}, ... ) Inference... """ # noqa: W605
[docs] def build_model(self, X, t, coords, prior, noncentred): "Defines the PyMC propensity model" with self: self.add_coords(coords) X_data = pm.Data("X", X, dims=["obs_ind", "coeffs"]) t_data = pm.Data("t", t.flatten(), dims="obs_ind") if noncentred: mu_beta, sigma_beta = prior["b"] beta_std = pm.Normal("beta_std", 0, 1, dims="coeffs") b = pm.Deterministic( "beta_", mu_beta + sigma_beta * beta_std, dims="coeffs" ) else: b = pm.Normal("b", mu=prior["b"][0], sigma=prior["b"][1], dims="coeffs") mu = pm.math.dot(X_data, b) p = pm.Deterministic("p", pm.math.invlogit(mu)) pm.Bernoulli("t_pred", p=p, observed=t_data, dims="obs_ind")
[docs] def fit(self, X, t, coords, prior={"b": [0, 1]}, noncentred=True): """Draw samples from posterior, prior predictive, and posterior predictive distributions. We overwrite the base method because the base method assumes a variable y and we use t to indicate the treatment variable here. """ # Ensure random_seed is used in sample_prior_predictive() and # sample_posterior_predictive() if provided in sample_kwargs. random_seed = self.sample_kwargs.get("random_seed", None) self.build_model(X, t, coords, prior, noncentred) with self: self.idata = pm.sample(**self.sample_kwargs) self.idata.extend(pm.sample_prior_predictive(random_seed=random_seed)) self.idata.extend( pm.sample_posterior_predictive( self.idata, progressbar=False, random_seed=random_seed ) ) return self.idata
[docs] def fit_outcome_model( self, X_outcome, y, coords, priors={ "b_outcome": [0, 1], "sigma": 1, "beta_ps": [0, 1], }, noncentred=True, normal_outcome=True, spline_component=False, winsorize_boundary=0.0, ): """ Fit a Bayesian outcome model using covariates and previously estimated propensity scores. This function implements the second stage of a modular two-step causal inference procedure. It uses propensity scores extracted from a prior treatment model (via `self.fit()`) to adjust for confounding when estimating treatment effects on an outcome variable `y`. Parameters ---------- X_outcome : array-like, shape (n_samples, n_covariates) Covariate matrix for the outcome model. y : array-like, shape (n_samples,) Observed outcome variable. coords : dict Coordinate dictionary for named dimensions in the PyMC model. Should include a key "outcome_coeffs" for `X_outcome`. priors : dict, optional Dictionary specifying priors for outcome model parameters: - "b_outcome": list [mean, std] for regression coefficients. - "sigma": standard deviation of the outcome noise (default 1). noncentred : bool, default True If True, use a non-centred parameterization for the outcome coefficients. normal_outcome : bool, default True If True, assume a Normal likelihood for the outcome. If False, use a Student-t likelihood with unknown degrees of freedom. spline_component : bool, default False If True, include a spline basis expansion on the propensity score to allow flexible (nonlinear) adjustment. Uses B-splines with 30 internal knots. winsorize_boundary : float, default 0.0 If we wish to winsorize the propensity score this can be set to clip the high and low values of the propensity at 0 + winsorize_boundary and 1-winsorize_boundary Returns ------- idata_outcome : arviz.InferenceData The posterior and prior predictive samples from the outcome model. model_outcome : pm.Model The PyMC model object. Raises ------ AttributeError If the `self.idata` attribute is not available, which indicates that `fit()` (i.e., the treatment model) has not been called yet. Notes ----- - This model uses a sampled version of the propensity score (`p`) from the posterior of the treatment model, randomly selecting one posterior draw per call. This term is estimated initially in the InversePropensity class initialisation. - The term `beta_ps[0] * p` captures both main effects of the propensity score. - Including spline adjustment enables modeling nonlinear relationships between the propensity score and the outcome. """ if not hasattr(self, "idata"): raise AttributeError("""Object is missing required attribute 'idata' so cannot proceed. Call fit() first""") propensity_scores = az.extract(self.idata)["p"] random_seed = self.sample_kwargs.get("random_seed", None) with pm.Model(coords=coords) as model_outcome: X_data_outcome = pm.Data("X_outcome", X_outcome) Y_data_ = pm.Data("Y", y) if noncentred: mu_beta, sigma_beta = priors["b_outcome"] beta_std = pm.Normal("beta_std", 0, 1, dims="outcome_coeffs") beta = pm.Deterministic( "beta_", mu_beta + sigma_beta * beta_std, dims="outcome_coeffs" ) else: beta = pm.Normal( "beta_", priors["b_outcome"][0], priors["b_outcome"][1], dims="outcome_coeffs", ) beta_ps = pm.Normal("beta_ps", priors["beta_ps"][0], priors["beta_ps"][1]) chosen = np.random.choice(range(propensity_scores.shape[1])) p = propensity_scores[:, chosen].values p = np.clip(p, winsorize_boundary, 1 - winsorize_boundary) mu_outcome = pm.math.dot(X_data_outcome, beta) + beta_ps * p if spline_component: beta_ps_spline = pm.Normal( "beta_ps_spline", priors["beta_ps"][0], priors["beta_ps"][1], size=34, ) B = dmatrix( "bs(ps, knots=knots, degree=3, include_intercept=True, lower_bound=0, upper_bound=1) - 1", {"ps": p, "knots": np.linspace(0, 1, 30)}, ) B_f = np.asarray(B, order="F") splines_summed = pm.Deterministic( "spline_features", pm.math.dot(B_f, beta_ps_spline.T) ) mu_outcome = pm.math.dot(X_data_outcome, beta) + splines_summed sigma = pm.HalfNormal("sigma", priors["sigma"]) if normal_outcome: _ = pm.Normal("like", mu_outcome, sigma, observed=Y_data_) else: nu = pm.Exponential("nu", lam=1 / 10) _ = pm.StudentT( "like", nu=nu, mu=mu_outcome, sigma=sigma, observed=Y_data_ ) idata_outcome = pm.sample_prior_predictive(random_seed=random_seed) idata_outcome.extend(pm.sample(**self.sample_kwargs)) return idata_outcome, model_outcome