"""Evaluation metrics in physical units.""" from __future__ import annotations from typing import Dict, List import numpy as np from .data import TARGETS, TARGET_KEYS # Targets used for the headline macro average (see docs/data_card.md). # The 6 dislocation-type breakdown targets are reported separately: several are # annotated in only 3-6 of the 33 samples and have near-zero variance, which # makes R2 numerically meaningless as a macro-average component. PRIMARY = ("sigma", "xi_BCC", "xi_FCC", "xi_HCP", "xi_other", "rho_total", "twin") def _r2(y, p): if len(y) < 2: return float("nan") ss_res = float(np.sum((y - p) ** 2)) ss_tot = float(np.sum((y - y.mean()) ** 2)) if ss_tot < 1e-12: return float("nan") return 1.0 - ss_res / ss_tot def regression_metrics(raw_true: np.ndarray, raw_pred: np.ndarray, mask: np.ndarray) -> Dict[str, Dict[str, float]]: """raw_*: (N, Ft) physical units; mask: (N, Ft) 0/1.""" out = {} for j, t in enumerate(TARGETS): m = mask[:, j] > 0 n = int(m.sum()) if n == 0: out[t.key] = {"n": 0, "r2": float("nan"), "mae": float("nan"), "rmse": float("nan"), "unit": t.unit, "group": t.group} continue y, p = raw_true[m, j], raw_pred[m, j] sd = float(np.std(y)) mae = float(np.mean(np.abs(y - p))) r2_log = float("nan") if t.group in ("dislocation", "twin") or t.transform == "asinh": ly, lp = np.log1p(np.maximum(y, 0)), np.log1p(np.maximum(p, 0)) r2_log = _r2(ly, lp) out[t.key] = { "n": n, "r2": _r2(y, p), "r2_log": r2_log, "mae": mae, "nmae": mae / sd if sd > 1e-12 else float("nan"), "rmse": float(np.sqrt(np.mean((y - p) ** 2))), "bias": float(np.mean(p - y)), "y_std": sd, "unit": t.unit, "group": t.group, } return out def curve_metrics(strain: np.ndarray, sig_true: np.ndarray, sig_pred: np.ndarray, eps_list=(0.02, 0.05, 0.10)) -> Dict[str, float]: """Per-sample macroscopic curve descriptors.""" out = {} pk_t = float(np.max(sig_true)) pk_p = float(np.max(sig_pred)) out["peak_true"] = pk_t out["peak_pred"] = pk_p out["peak_rel_err"] = abs(pk_p - pk_t) / max(abs(pk_t), 1e-6) for e in eps_list: i = int(np.argmin(np.abs(strain - e))) out[f"sig@{e:g}_true"] = float(sig_true[i]) out[f"sig@{e:g}_pred"] = float(sig_pred[i]) out[f"sig@{e:g}_rel_err"] = abs(sig_pred[i] - sig_true[i]) / max(abs(sig_true[i]), 1e-6) out["curve_rmse"] = float(np.sqrt(np.mean((sig_pred - sig_true) ** 2))) return out def summarise(per_target: Dict[str, Dict[str, float]]) -> Dict[str, float]: """Macro-average R2 / MAE over the targets that actually have labels.""" r2s = [v["r2"] for v in per_target.values() if v["n"] > 0 and np.isfinite(v["r2"])] r2l = [v["r2_log"] for v in per_target.values() if v["n"] > 0 and np.isfinite(v.get("r2_log", float("nan")))] nm = [v["nmae"] for v in per_target.values() if v["n"] > 0 and np.isfinite(v.get("nmae", float("nan")))] core = [v["r2"] for v in per_target.values() if v["n"] >= 1500 and np.isfinite(v["r2"])] prim = [per_target[k]["r2"] for k in PRIMARY if k in per_target and per_target[k]["n"] > 0 and np.isfinite(per_target[k]["r2"])] return { "macro_r2": float(np.mean(r2s)) if r2s else float("nan"), "macro_r2_primary": float(np.mean(prim)) if prim else float("nan"), "n_primary": len(prim), "core_r2": float(np.mean(core)) if core else float("nan"), "median_r2": float(np.median(r2s)) if r2s else float("nan"), "macro_r2_log": float(np.mean(r2l)) if r2l else float("nan"), "macro_nmae": float(np.mean(nm)) if nm else float("nan"), "n_targets_scored": len(r2s), } def sigma_decomposition(raw_true, raw_pred, mask, sid, j=0): """Split stress accuracy into an alloy-level term and a curve-shape term. level_oracle_r2 : R2 of a predictor that knows each sample's *mean* stress exactly but has no shape -> upper bound of a level-only model. shape_r2 : R2 after removing each sample's own mean from both curves -> how well the *shape* (hardening/softening) is captured. """ m = mask[:, :, j] > 0 y, p = raw_true[:, :, j], raw_pred[:, :, j] yv, pv = y[m], p[m] if len(yv) < 4: return {} r2 = _r2(yv, pv) lv_t, lv_p = [], [] ys, ps = [], [] for i in range(y.shape[0]): s = m[i] if s.sum() < 4: continue lv_t.append(y[i, s].mean()); lv_p.append(p[i, s].mean()) ys.append(y[i, s] - y[i, s].mean()); ps.append(p[i, s] - p[i, s].mean()) lv_t, lv_p = np.array(lv_t), np.array(lv_p) ys, ps = np.concatenate(ys), np.concatenate(ps) return { "r2": r2, "level_oracle_r2": _r2(yv, np.concatenate([np.full(int(m[i].sum()), y[i, m[i]].mean()) for i in range(y.shape[0]) if m[i].sum() >= 4])), "shape_r2": _r2(ys, ps), "level_corr": float(np.corrcoef(lv_t, lv_p)[0, 1]) if len(lv_t) > 2 else float("nan"), "level_mae_GPa": float(np.mean(np.abs(lv_t - lv_p))), "level_bias_GPa": float(np.mean(lv_p - lv_t)), "n_samples": len(lv_t), }