Merge remote-tracking branch 'origin/main' into 18-function-to-cast-i…

…nferencedata-into-tidy_draws-format

forecasttools/sbc.py

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+import arviz as az
+import jax.numpy as jnp
+import numpyro
+from jax import random
+from numpyro.infer import MCMC
+from numpyro.infer.mcmc import MCMCKernel
+from tqdm import tqdm
+
+from forecasttools.sbc_plots import plot_results
+
+
+class SBC:
+    def __init__(
+        self,
+        mcmc_kernel: MCMCKernel,
+        *args,
+        observed_vars: dict[str, str],
+        num_simulations=10,
+        sample_kwargs=None,
+        seed=None,
+        inspection_mode=False,
+        **kwargs,
+    ) -> None:
+        """
+        Set up class for doing SBC.
+        Based on simulation based calibration (Talts et. al. 2018) in PyMC.
+
+        Parameters
+        ----------
+        mcmc_kernel : numpyro.infer.mcmc.MCMCKernel
+            An instance of a numpyo MCMC kernel object.
+        observed_vars : dict[str, str]
+            A dictionary mapping observed/response variable name as a kwarg to
+            the numpyro model to the corresponding variable name sampled using
+            `numpyro.sample`.
+        args : tuple
+            Positional arguments passed to `numpyro.sample`.
+        num_simulations : int
+            How many simulations to run for SBC.
+        sample_kwargs : dict[str, Any]
+            Arguments passed to `numpyro.sample`. Defaults to
+            `dict(num_warmup=500, num_samples=100, progress_bar = False)`.
+            Which assumes a MCMC sampler e.g. NUTS.
+        seed : random.PRNGKey
+            Random seed.
+        kwargs : dict[str, Any]
+            Keyword arguments passed to `numpyro` models.
+        """
+        if sample_kwargs is None:
+            sample_kwargs = dict(
+                num_warmup=500, num_samples=100, progress_bar=False
+            )
+        if seed is None:
+            seed = random.PRNGKey(1234)
+        self.mcmc_kernel = mcmc_kernel
+        if not hasattr(mcmc_kernel, "model"):
+            raise ValueError(
+                "The `mcmc_kernel` must have a 'model' attribute."
+            )
+
+        self.model = mcmc_kernel.model
+        self.args = args
+        self.kwargs = kwargs
+        self.observed_vars = observed_vars
+
+        for key in self.observed_vars:
+            if key in self.kwargs and self.kwargs[key] is not None:
+                raise ValueError(
+                    f"The value for '{key}' in kwargs must be None for this to"
+                    " be a prior predictive check."
+                )
+
+        self.num_simulations = num_simulations
+        self.sample_kwargs = sample_kwargs
+        # Initialize the simulations and random seeds
+        self.simulations = {}
+        self._simulations_complete = 0
+        prior_pred_rng, sampler_rng = random.split(seed)
+        self._prior_pred_rng = prior_pred_rng
+        self._sampler_rng = sampler_rng
+        self.num_samples = None
+        # Set the inspection mode
+        # if in inspection mode, store all idata objects from fitting
+        self.inspection_mode = inspection_mode
+        if inspection_mode:
+            self.idatas = []
+
+    def _get_prior_predictive_samples(
+        self,
+    ) -> tuple[dict[str, any], dict[str, any]]:
+        """
+        Generate samples to use for the simulations by prior predictive
+        sampling. Then splits between observed and unobserved variables based
+        on the `observed_vars` attribute.
+
+        Returns
+        -------
+        tuple[dict[str, any], dict[str, any]]
+            The prior and prior predictive samples.
+        """
+        prior_predictive_fn = numpyro.infer.Predictive(
+            self.mcmc_kernel.model, num_samples=self.num_simulations
+        )
+        prior_predictions = prior_predictive_fn(
+            self._prior_pred_rng, *self.args, **self.kwargs
+        )
+        prior_pred = {
+            k: prior_predictions[v] for k, v in self.observed_vars.items()
+        }
+        prior = {
+            k: v
+            for k, v in prior_predictions.items()
+            if k not in self.observed_vars.values()
+        }
+        return prior, prior_pred
+
+    def _get_posterior_samples(
+        self, seed: random.PRNGKey, prior_predictive_draw: dict[str, any]
+    ) -> tuple[az.InferenceData, int]:
+        """
+        Generate posterior samples conditioned to a prior predictive sample.
+        This returns the posterior samples and the number of samples. The
+        number of samples are used in scaling plotting and checking that each
+        inference draw has the same number of samples.
+
+        Parameters
+        ----------
+        seed : random.PRNGKey
+            Random seed for MCMC sampling.
+        prior_predictive_draw : dict[str, any]
+            Prior predictive samples.
+
+        Returns
+        -------
+        tuple[az.InferenceData, int]
+            Posterior samples as an arviz InferenceData object, with the count
+            of posterior samples.
+        """
+        mcmc = MCMC(self.mcmc_kernel, **self.sample_kwargs)
+        obs_vars = {**self.kwargs, **prior_predictive_draw}
+        mcmc.run(seed, *self.args, **obs_vars)
+        num_samples = mcmc.num_samples
+        # Check that the number of samples is consistent
+        if self.num_samples is None:
+            self.num_samples = num_samples
+        if self.num_samples != num_samples:
+            raise ValueError(
+                "The number of samples from the posterior is not consistent."
+            )
+        idata = az.from_numpyro(mcmc)
+        return idata
+
+    def _increment_rank_statistics(self, prior_draw, posterior) -> None:
+        """
+        Increment the rank statistics for each parameter in the prior draw.
+
+        This method updates the `self.simulations` dictionary with the rank
+        statistics for each parameter in the `prior_draw` compared to the
+        `posterior`.
+
+        Returns:
+            None
+        """
+        for name in prior_draw:
+            num_dims = jnp.ndim(prior_draw[name])
+            if num_dims == 0:
+                rank_statistics = (
+                    (posterior[name].sel(chain=0) < prior_draw[name])
+                    .sum()
+                    .values
+                )
+                self.simulations[name].append(rank_statistics)
+            else:
+                rank_statistics = (
+                    (posterior[name].sel(chain=0) < prior_draw[name])
+                    .sum(axis=0)
+                    .values
+                )
+                self.simulations[name].append(rank_statistics)
+
+    def run_simulations(self) -> None:
+        """
+        The main method of `SBC` class that runs the simulations for
+        simulation based calibration and fills the `simulations` attribute
+        with the results.
+        """
+        prior, prior_pred = self._get_prior_predictive_samples()
+        sampler_seeds = random.split(self._sampler_rng, self.num_simulations)
+        self.simulations = {name: [] for name in prior}
+        progress = tqdm(
+            initial=self._simulations_complete,
+            total=self.num_simulations,
+        )
+        if self.inspection_mode:
+            self.prior = prior
+            self.prior_pred = prior_pred
+        try:
+            while self._simulations_complete < self.num_simulations:
+                idx = self._simulations_complete
+                prior_draw = {k: v[idx] for k, v in prior.items()}
+                prior_predictive_draw = {
+                    k: v[idx] for k, v in prior_pred.items()
+                }
+                idata = self._get_posterior_samples(
+                    sampler_seeds[idx], prior_predictive_draw
+                )
+                if self.inspection_mode:
+                    self.idatas.append(idata)
+                self._increment_rank_statistics(prior_draw, idata["posterior"])
+                self._simulations_complete += 1
+                progress.update()
+        finally:
+            self.simulations = {
+                k: v[: self._simulations_complete]
+                for k, v in self.simulations.items()
+            }
+            progress.close()
+
+    def plot_results(self, kind="ecdf", var_names=None, color="C0"):
+        """
+        Visual diagnostic for SBC.
+
+        Currently it support two options: `ecdf` for the empirical CDF plots
+        of the difference between prior and posterior. `hist` for the rank
+        histogram.
+
+        Parameters
+        ----------
+        simulations
+            The SBC.simulations dictionary.
+        kind : str
+            What kind of plot to make. Supported values are 'ecdf' (default)
+            and 'hist'
+        var_names : list[str]
+            Variables to plot (defaults to all)
+        figsize : tuple
+            Figure size for the plot. If None, it will be defined
+            automatically.
+        color : str
+            Color to use for the eCDF or histogram
+
+        Returns
+        -------
+        fig, axes
+            matplotlib figure and axes
+        """
+        return plot_results(
+            self.simulations,
+            self.num_samples,
+            kind=kind,
+            var_names=var_names,
+            color=color,
+        )

forecasttools/sbc_plots.py

@@ -0,0 +1,137 @@
+"""
+Plots for the simulation based calibration
+"""
+
+import itertools
+
+import arviz as az
+import matplotlib.pyplot as plt
+import numpy as np
+import numpyro.distributions as dist
+from scipy.special import bdtrik
+
+
+def plot_results(
+    simulations, ndraws, kind="ecdf", var_names=None, figsize=None, color="C0"
+):
+    """
+    Visual diagnostic for SBC.
+
+    Currently it support two options: `ecdf` for the empirical CDF plots
+    of the difference between prior and posterior. `hist` for the rank
+    histogram.
+
+    Parameters
+    ----------
+    simulations : dict[str, Any]
+        The SBC.simulations dictionary.
+    ndraws : int
+        Number of draws in each posterior predictive sample
+    kind : str
+        What kind of plot to make. Supported values are 'ecdf' (default)
+        and 'hist'
+    var_names : list[str]
+        Variables to plot (defaults to all)
+    figsize : tuple
+        Figure size for the plot. If None, it will be defined automatically.
+    color : str
+        Color to use for the eCDF or histogram
+
+    Returns
+    -------
+    fig, axes
+        matplotlib figure and axes
+    """
+
+    if kind not in ["ecdf", "hist"]:
+        raise ValueError(f"kind must be 'ecdf' or 'hist', not {kind}")
+
+    if var_names is None:
+        var_names = list(simulations.keys())
+
+    sims = {}
+    for k in var_names:
+        ary = np.array(simulations[k])
+        while ary.ndim < 2:
+            ary = np.expand_dims(ary, -1)
+        sims[k] = ary
+
+    n_plots = sum(np.prod(v.shape[1:]) for v in sims.values())
+
+    if n_plots > 1:
+        if figsize is None:
+            figsize = (8, n_plots * 1.0)
+
+        fig, axes = plt.subplots(
+            nrows=(n_plots + 1) // 2, ncols=2, figsize=figsize, sharex=True
+        )
+        axes = axes.flatten()
+    else:
+        if figsize is None:
+            figsize = (8, 1.5)
+
+        fig, axes = plt.subplots(nrows=1, ncols=1, figsize=figsize)
+        axes = [axes]
+
+    if kind == "ecdf":
+        cdf = dist.DiscreteUniform(high=ndraws).cdf
+
+    idx = 0
+    for var_name, var_data in sims.items():
+        plot_idxs = list(
+            itertools.product(*(np.arange(s) for s in var_data.shape[1:]))
+        )
+
+        for indices in plot_idxs:
+            if len(plot_idxs) > 1:  # has dims
+                dim_label = f"{var_name}[{']['.join(map(str, indices))}]"
+            else:
+                dim_label = var_name
+            ax = axes[idx]
+            ary = var_data[(...,) + indices]
+            if kind == "ecdf":
+                az.plot_ecdf(
+                    ary,
+                    cdf=cdf,
+                    difference=True,
+                    pit=True,
+                    confidence_bands="auto",
+                    plot_kwargs={"color": color},
+                    fill_kwargs={"color": color},
+                    ax=ax,
+                )
+            else:
+                hist(ary, color=color, ax=ax)
+            ax.set_title(dim_label)
+            ax.set_yticks([])
+            idx += 1
+
+    for extra_ax in range(n_plots, len(axes)):
+        fig.delaxes(axes[extra_ax])
+
+    return fig, axes
+
+
+def hist(ary, color, ax):
+    hist, bins = np.histogram(ary, bins="auto")
+    bin_centers = 0.5 * (bins[:-1] + bins[1:])
+    max_rank = np.ceil(bins[-1])
+    len_bins = len(bins)
+    n_sims = len(ary)
+
+    band = np.ceil(bdtrik([0.025, 0.5, 0.975], n_sims, 1 / len_bins))
+    ax.bar(
+        bin_centers,
+        hist,
+        width=bins[1] - bins[0],
+        color=color,
+        edgecolor="black",
+    )
+    ax.axhline(band[1], color="0.5", ls="--")
+    ax.fill_between(
+        np.linspace(0, max_rank, len_bins),
+        band[0],
+        band[2],
+        color="0.5",
+        alpha=0.5,
+    )