physix/verifier/metrics.py

"""Numerical metrics over (observed, predicted) trajectory pairs.

Responsibility: compute scalar fit quality (R-squared), per-variable
residuals, and lightweight diagnostic statistics. Does no parsing, no
simulation, no English-text generation.
"""

from __future__ import annotations

from collections.abc import Iterable

import numpy as np
from pydantic import BaseModel, ConfigDict, Field


class ResidualSummary(BaseModel):
    """Diagnostic statistics derived from per-variable residuals.

    Consumed exclusively by :mod:`physix.verifier.mismatch` to render the
    English residual summary surfaced to the agent.
    """

    model_config = ConfigDict(frozen=True)

    per_variable_max_abs_residual: dict[str, float] = Field(default_factory=dict)
    per_variable_t_of_max_residual: dict[str, float] = Field(default_factory=dict)
    per_variable_late_residual_mean: dict[str, float] = Field(default_factory=dict)
    overall_r2: float = 0.0


def compute_match(
    observed: dict[str, np.ndarray],
    predicted: dict[str, np.ndarray],
    state_variables: Iterable[str],
) -> float:
    """Compute the per-step R-squared used as the primary reward signal.

    Returns the **average** of per-variable R-squared values, clipped to
    ``[0, 1]``. This intentionally rewards models that get *some* variables
    right even if others diverge.
    """
    r2s = [
        _r_squared(observed[var], predicted[var])
        for var in state_variables
        if var in observed and var in predicted
    ]
    if not r2s:
        return 0.0
    avg = float(np.mean(r2s))
    return _clip01(avg)


def residual_summary(
    timestamps: np.ndarray,
    observed: dict[str, np.ndarray],
    predicted: dict[str, np.ndarray],
    state_variables: Iterable[str],
) -> ResidualSummary:
    """Build a structured residual summary used downstream by mismatch.py."""
    per_max: dict[str, float] = {}
    per_t_max: dict[str, float] = {}
    per_late_mean: dict[str, float] = {}
    r2_values: list[float] = []

    for var in state_variables:
        if var not in observed or var not in predicted:
            continue
        obs = observed[var]
        pred = predicted[var]
        residual = pred - obs

        r2_values.append(_r_squared(obs, pred))
        i_max = int(np.argmax(np.abs(residual)))
        per_max[var] = float(np.abs(residual[i_max]))
        per_t_max[var] = float(timestamps[i_max])

        # Mean residual magnitude over the last 25% of the trajectory; this
        # is the signal the mismatch summariser uses to detect drift /
        # plateau-mismatch.
        late_start = int(0.75 * len(timestamps))
        per_late_mean[var] = float(np.mean(np.abs(residual[late_start:])))

    overall = float(np.mean(r2_values)) if r2_values else 0.0

    return ResidualSummary(
        per_variable_max_abs_residual=per_max,
        per_variable_t_of_max_residual=per_t_max,
        per_variable_late_residual_mean=per_late_mean,
        overall_r2=_clip01(overall),
    )


def _r_squared(observed: np.ndarray, predicted: np.ndarray) -> float:
    """Coefficient of determination with a zero floor.

    Returns 0.0 when the observed series is constant (degenerate).
    Returns 0.0 when the model is worse than the observed mean.
    """
    if observed.shape != predicted.shape:
        return 0.0
    obs_mean = float(np.mean(observed))
    ss_res = float(np.sum((observed - predicted) ** 2))
    ss_tot = float(np.sum((observed - obs_mean) ** 2))
    if ss_tot <= 0.0:
        return 0.0
    return _clip01(1.0 - ss_res / ss_tot)


def _clip01(value: float) -> float:
    if value < 0.0:
        return 0.0
    if value > 1.0:
        return 1.0
    return value