"""Inference / deployment: run a trained checkpoint on new alloy conditions. Two use cases ------------- 1. *Re-score* held-out samples with a published checkpoint:: python -m pimamba.predict --run results/runs/main_pimamba_f2_s0 2. *What-if* on new compositions / conditions: give a CSV with the same columns as ``data/processed/samples_meta.csv`` (one row per condition):: python -m pimamba.predict --run results/runs/main_pimamba_f0_s0 \ --meta my_alloys.csv --out my_preds.csv Only the *static* columns are used for a new sample; the strain grid is synthesised (0 -> eps_max), because the dynamic input channels depend only on strain, strain rate, T0 and load mode. Every column of ``samples_meta.csv`` must be present (missing optional ones may be left empty / NaN). Output: long-format CSV with ``sample_id, strain, <13 targets>``. """ from __future__ import annotations import argparse import json from pathlib import Path import numpy as np import pandas as pd from .data import (PROC, TARGETS, Normalizer, PackedDataset, build_static_frame, collate) from .models import build_model ROOT = Path(__file__).resolve().parents[2] def synth_traj(sids, n_points: int = 401, eps_max: float = 0.2) -> pd.DataFrame: """Strain grid with all targets missing -> the loss mask is all-zero.""" eps = np.linspace(0.0, eps_max, n_points) frames = [] for s in sids: d = {"sample_id": int(s), "strain": eps} for t in TARGETS: d[t.name] = np.nan frames.append(pd.DataFrame(d)) return pd.concat(frames, ignore_index=True) def load_run(run_dir: Path, device="cpu"): import torch ck = torch.load(run_dir / "model.pt", map_location=device, weights_only=False) meta = json.loads((run_dir / "metrics.json").read_text()) cfg = ck["cfg"] model = build_model(cfg["model"], n_static=int(np.sum(ck["keep_mask"])), n_out=len(TARGETS), d_model=cfg["d_model"], n_layers=cfg["n_layers"], d_state=cfg["d_state"], dropout=cfg["dropout"], coupling=cfg["coupling"]).to(device) model.load_state_dict(ck["state"]) model.eval() return model, cfg, meta, ck def predict(run_dir: Path, meta: pd.DataFrame, sids, n_points: int = 401, eps_max: float = 0.2, device="cpu") -> pd.DataFrame: import torch model, cfg, run_meta, ck = load_run(run_dir, device) names = ck["names"] km = np.asarray(ck["keep_mask"], dtype=bool) kinds = build_static_frame(meta)[2] norm = Normalizer.from_json(run_meta["normalizer"]) mtab = meta.reset_index(drop=True) traj = synth_traj(sids, n_points, eps_max) ds = PackedDataset(sids, mtab, traj, norm, names, kinds, km) dl = torch.utils.data.DataLoader(ds, batch_size=8, shuffle=False, collate_fn=collate) preds, used = [], [] with torch.no_grad(): for st, x, _Y, _M, sid in dl: out = model(st.to(device), x.to(device)) preds.append(out["pred"].cpu().numpy()) used.extend([int(v) for v in sid]) raw = norm.inverse_targets(np.concatenate(preds, 0)) # (N, T, 13) eps = np.linspace(0.0, eps_max, n_points) frames = [] for i, s in enumerate(used): d = {"sample_id": s, "strain": eps} for k, t in enumerate(TARGETS): d[t.name] = raw[i, :, k] frames.append(pd.DataFrame(d)) return pd.concat(frames, ignore_index=True) def main(): ap = argparse.ArgumentParser("pimamba.predict") ap.add_argument("--run", default="results/runs/main_pimamba_f2_s0", help="run directory containing model.pt + metrics.json") ap.add_argument("--meta", default=None, help="CSV of new samples (same columns as samples_meta.csv)") ap.add_argument("--sids", default=None, help="comma separated sample_ids of data/processed/samples_meta.csv") ap.add_argument("--n-points", type=int, default=401) ap.add_argument("--eps-max", type=float, default=0.2) ap.add_argument("--out", default="predictions.csv") ap.add_argument("--device", default="cpu") a = ap.parse_args() run_dir = Path(a.run) if not run_dir.is_absolute(): run_dir = ROOT / run_dir run_meta = json.loads((run_dir / "metrics.json").read_text()) if a.meta: meta = pd.read_csv(a.meta) else: meta = pd.read_csv(PROC / "samples_meta.csv") if a.sids: sids = [int(s) for s in a.sids.split(",") if s.strip()] elif a.meta: # a new alloy table: predict every row it contains sids = [int(s) for s in meta.sample_id] else: sids = [int(s) for s in run_meta["test_ids"]] missing = set(sids) - set(meta.sample_id.astype(int)) if missing: raise SystemExit(f"sample_id not found in meta table: {sorted(missing)}") df = predict(run_dir, meta, sids, a.n_points, a.eps_max, a.device) df.to_csv(a.out, index=False) print(f"wrote {a.out}: {df.shape[0]} rows x {df.shape[1]} cols " f"({len(sids)} samples, {a.n_points} strain points)") print(df.head(3).to_string(index=False)) if __name__ == "__main__": main()