examples/example_regression.py

"""
Example 1 — Regression: Process Parameters → Steady-State Melt-Pool Width

Three models compared via leave-one-out cross-validation:
  1. Ridge          (linear baseline)
  2. PolyRidge-2    (degree-2 polynomial features + Ridge)
  3. GPR            (RBF + white-noise kernel, uncertainty-aware)

Target: mean melt-pool width (ymax − ymin) over the last N_STABLE valid
timesteps of monitor/position-bounds_melt.dat.
Rows with sentinel values (|val| > 1e30) are excluded (Initial Emptiness).

Set N_SUBSET to a small number (e.g. 30) for a quick reviewer run.
Set N_SUBSET = None to use the full dataset.

Outputs saved to runs/regression_<timestamp>/:
  regression_diagnostics.png   — LOO parity plots + feature relevance
  run.log

This is a proof-of-concept, not a benchmark.
"""

import logging
import random
import sys
from datetime import datetime
from pathlib import Path

import numpy as np
from sklearn.base import clone
from sklearn.gaussian_process import GaussianProcessRegressor
from sklearn.gaussian_process.kernels import RBF, WhiteKernel
from sklearn.inspection import permutation_importance
from sklearn.linear_model import Ridge
from sklearn.metrics import r2_score
from sklearn.model_selection import LeaveOneOut
from sklearn.pipeline import make_pipeline
from sklearn.preprocessing import PolynomialFeatures, StandardScaler
import matplotlib.pyplot as plt

# ------------------------------------------------------------------
# Config  ← edit DATA_DIRS to point at your data directories
# ------------------------------------------------------------------

DATA_DIRS = [
    Path(__file__).parent.parent / "rnl" / "final_data_processed",
    Path(__file__).parent.parent / "rnl" / "lrz_data_new_format",
]
OUT_ROOT  = Path(__file__).parent.parent / "runs"

N_SUBSET    = 30      # reviewer-friendly subset size (None = full dataset)
N_STABLE    = 50      # last N valid timesteps for steady-state width estimate
RANDOM_SEED = 42
INPUT_PARAMS = ["laser_power", "scan_speed", "laser_spot_size", "substrate_temp"]
MODEL_NAMES  = ["Ridge", "PolyRidge-2", "GPR"]

# ------------------------------------------------------------------
# Logger
# ------------------------------------------------------------------

class _ColorFormatter(logging.Formatter):
    _COLORS = {logging.INFO: "\033[32m", logging.WARNING: "\033[33m", logging.ERROR: "\033[31m"}
    _RESET = "\033[0m"; _BOLD = "\033[1m"

    def format(self, record):
        color = self._COLORS.get(record.levelno, self._RESET)
        t = self.formatTime(record, "%H:%M:%S")
        return f"{self._BOLD}{t}{self._RESET}  {color}{record.levelname:<8}{self._RESET}  {record.getMessage()}"


run_id  = datetime.now().strftime("%Y%m%d_%H%M%S")
out_dir = OUT_ROOT / f"regression_{run_id}"
out_dir.mkdir(parents=True, exist_ok=True)

log = logging.getLogger("reg")
log.setLevel(logging.DEBUG)
_ch = logging.StreamHandler(sys.stdout); _ch.setFormatter(_ColorFormatter()); log.addHandler(_ch)
_fh = logging.FileHandler(out_dir / "run.log")
_fh.setFormatter(logging.Formatter("%(asctime)s  %(levelname)-8s  %(message)s", datefmt="%H:%M:%S"))
log.addHandler(_fh)

log.info("=" * 60)
log.info(f"Run ID  : {run_id}")
log.info(f"Results : {out_dir}")
log.info("=" * 60)

# ------------------------------------------------------------------
# 1. Load experiments
# ------------------------------------------------------------------

def load_params(sim_dir: Path) -> dict | None:
    pjson = sim_dir / "parameters.json"
    if not pjson.exists():
        return None
    try:
        raw = __import__("json").loads(pjson.read_text())
        return {
            "laser_power":           float(raw["laser_power"]["value"]),
            "scan_speed":            float(raw["scan_speed_x"]["value"]),
            "laser_spot_size":       float(raw["laser_spot_size"]["value"]),
            "substrate_temperature": float(raw["substrate_temperature"]["value"]),
        }
    except Exception:
        return None


def melt_width(sim_dir: Path, n_stable: int) -> float | None:
    """Mean melt-pool width (ymax − ymin) over the last n_stable valid rows.
    Rows where any |value| > 1e30 are Initial Emptiness sentinels → excluded.
    """
    dat = sim_dir / "monitor" / "position-bounds_melt.dat"
    if not dat.exists():
        return None
    try:
        b = np.loadtxt(dat, delimiter=",")
        if b.ndim == 1:
            b = b.reshape(1, -1)
        b = b[~np.any(np.abs(b) > 1e30, axis=1)]   # drop Initial Emptiness rows
        if len(b) < 10:
            return None
        width = (b[-n_stable:, 3] - b[-n_stable:, 2]).mean()   # ymax - ymin
        return width if width > 0 else None
    except Exception:
        return None


all_sims = []
for data_dir in DATA_DIRS:
    sims = sorted(data_dir.iterdir()) if data_dir.is_dir() else []
    log.info(f"Scanning {data_dir} → {len(sims)} dirs")
    all_sims.extend(sims)
log.info(f"Total simulation directories: {len(all_sims)}")

X_list, y_list, skipped = [], [], 0
for sim_dir in all_sims:
    if not sim_dir.is_dir():
        continue
    params = load_params(sim_dir)
    if params is None:
        skipped += 1; continue
    w = melt_width(sim_dir, N_STABLE)
    if w is None:
        skipped += 1; continue
    X_list.append(list(params.values()))
    y_list.append(w)

log.info(f"Valid experiments: {len(X_list)}  (skipped {skipped})")

X_all = np.array(X_list)
y_all = np.array(y_list)
log.info(f"Width range: [{y_all.min()*1e6:.1f}, {y_all.max()*1e6:.1f}] µm")

# ------------------------------------------------------------------
# 2. Optional subset for reviewer
# ------------------------------------------------------------------

if N_SUBSET is not None and N_SUBSET < len(X_all):
    rng = random.Random(RANDOM_SEED)
    idx = list(range(len(X_all)))
    rng.shuffle(idx)
    idx = sorted(idx[:N_SUBSET])
    X, y = X_all[idx], y_all[idx]
    log.info(f"Reviewer subset: {len(y)} experiments")
else:
    X, y = X_all, y_all
    log.info("Using full dataset")

# ------------------------------------------------------------------
# 3. Models
# ------------------------------------------------------------------

def make_models():
    return [
        make_pipeline(StandardScaler(), Ridge(alpha=1.0)),
        make_pipeline(PolynomialFeatures(degree=2, include_bias=False),
                      StandardScaler(), Ridge(alpha=1.0)),
        make_pipeline(StandardScaler(), GaussianProcessRegressor(
            kernel=RBF() + WhiteKernel(), normalize_y=True, n_restarts_optimizer=5,
        )),
    ]

# ------------------------------------------------------------------
# 4. LOO cross-validation
# ------------------------------------------------------------------

splits  = list(LeaveOneOut().split(X))
n_folds = len(splits)
y_preds = {}

for name, base_pipe in zip(MODEL_NAMES, make_models()):
    preds = np.empty(n_folds)
    log.info(f"[{name}] LOO CV ({n_folds} folds)")

    for fold, (train_idx, test_idx) in enumerate(splits):
        pipe = clone(base_pipe)
        pipe.fit(X[train_idx], y[train_idx])
        preds[test_idx] = pipe.predict(X[test_idx])
        if (fold + 1) % 10 == 0 or fold == n_folds - 1:
            running_r2 = r2_score(y[:fold+1], preds[:fold+1])
            log.info(f"  fold {fold+1:3d}/{n_folds}  running R² = {running_r2:.3f}")

    log.info(f"[{name}] Final LOO R²: {r2_score(y, preds):.3f}")
    y_preds[name] = preds

# ------------------------------------------------------------------
# 5. Fit on full subset for importance plots
# ------------------------------------------------------------------

log.info("Fitting on full subset for feature importance ...")
fitted = {}
for name, pipe in zip(MODEL_NAMES, make_models()):
    pipe.fit(X, y)
    fitted[name] = pipe


def feature_importances(name, pipe):
    if name == "Ridge":
        return pipe.named_steps["ridge"].coef_
    if name == "PolyRidge-2":
        poly   = pipe.named_steps["polynomialfeatures"]
        coef   = pipe.named_steps["ridge"].coef_
        powers = poly.powers_
        imp = np.array([np.sum(np.abs(coef[powers[:, i] > 0])) for i in range(X.shape[1])])
        return imp / imp.max()
    result = permutation_importance(pipe, X, y, n_repeats=30, random_state=0)
    imp = result.importances_mean
    return imp / (np.abs(imp).max() or 1)

# ------------------------------------------------------------------
# 6. Plots — 2 rows × 3 columns
# ------------------------------------------------------------------

log.info("Generating plots ...")
fig, axes = plt.subplots(2, 3, figsize=(13, 8))
colors = [plt.get_cmap("tab20")(i / len(y)) for i in range(len(y))]

for col, name in enumerate(MODEL_NAMES):
    yt, yp = y * 1e6, y_preds[name] * 1e6
    r2 = r2_score(y, y_preds[name])

    ax = axes[0, col]
    ax.scatter(yt, yp, s=35, alpha=0.85, color=colors)
    lo, hi = min(yt.min(), yp.min()), max(yt.max(), yp.max())
    ax.plot([lo, hi], [lo, hi], "k--", lw=0.8)
    ax.set_title(f"{name}  (R²={r2:.3f})")
    ax.set_xlabel("True width (µm)")
    if col == 0:
        ax.set_ylabel("Predicted width (µm)")

    ax = axes[1, col]
    imp = feature_importances(name, fitted[name])
    bar_colors = ["#e06c75" if v < 0 else "#61afef" for v in imp]
    ax.barh(INPUT_PARAMS, imp, color=bar_colors)
    ax.axvline(0, color="k", lw=0.6)
    ax.set_xlabel("Standardised coef." if name != "GPR" else "Permutation importance (norm.)")
    ax.set_title(f"{name} — input relevance")

subset_note = f"N={len(y)} (reviewer subset)" if N_SUBSET else f"N={len(y)} (full)"
plt.suptitle(
    f"LOO parity and input relevance — steady-state melt-pool width  [{subset_note}]",
    y=1.01,
)
plt.tight_layout()

plot_path = out_dir / "regression_diagnostics.png"
plt.savefig(plot_path, dpi=150, bbox_inches="tight")
log.info(f"Plot saved → {plot_path}")
plt.show()
log.info("Done.")