"""Generate the result tables / figures / RESULTS.md from ``results/``. Run after the experiment suites have finished:: python -m pimamba.report """ from __future__ import annotations import json import os from pathlib import Path from typing import Dict, List import numpy as np import pandas as pd from . import analysis as A ROOT = Path(os.environ.get("PIMAMBA_ROOT") or Path(__file__).resolve().parents[2]) RUNS = ROOT / "results" / "runs" TABLES = ROOT / "results" / "tables" FIGS = ROOT / "results" / "figures" MAIN_ORDER = ["mlp", "gru", "lstm", "transformer", "mamba", "mamba2", "pimamba"] COLS = ["sigma_r2", "sigma_shape_r2", "sigma_level_corr", "macro_r2_primary", "rho_total_r2", "twin_r2", "xi_FCC_r2", "peak_rel_err"] def _pm(df: pd.DataFrame, key: str, col: str, nd: int = 3) -> str: g = df[df[key[0]] == key[1]][col] if not len(g): return "n/a" return A.fmt_pm(float(g.mean()), float(g.std()) if len(g) > 1 else float("nan"), nd) def _maybe_csv(path: Path) -> "pd.DataFrame | None": if path.exists(): return pd.read_csv(path) return None def table_main(df: pd.DataFrame) -> pd.DataFrame: """Per-fold mean+-sd *and* pooled out-of-fold metrics side by side.""" sub = df[df.suite == "main"].copy() ps = _maybe_csv(TABLES / "tab_pooled_sigma.csv") pt = _maybe_csv(TABLES / "tab_pooled_per_target.csv") if ps is not None: ps = ps.set_index("model") if pt is not None: pt = pt.set_index("model") rows = [] for m in MAIN_ORDER: g = sub[sub.model == m] if not len(g): continue r = {"model": A.MODEL_LABEL[m], "n": len(g)} r["应力 R²(逐折)"] = A.fmt_pm(float(g.sigma_r2.mean()), float(g.sigma_r2.std())) r["形状 R²(逐折)"] = A.fmt_pm(float(g.sigma_shape_r2.mean()), float(g.sigma_shape_r2.std())) if ps is not None and m in ps.index: r["池化应力 R²"] = f"{float(ps.loc[m, 'sigma_r2']):.3f}" r["池化形状 R²"] = f"{float(ps.loc[m, 'shape_r2']):.3f}" if pt is not None and m in pt.index: r["池化主指标 R²"] = f"{float(pt.loc[m, 'primary_mean']):.3f}" r["水平相关"] = A.fmt_pm(float(g.sigma_level_corr.mean()), float(g.sigma_level_corr.std())) # rare targets (twin: 6/33 labelled) have a meaningless per-fold R2 -- # a fold can contain a single labelled sample. Report pooled OOF. if pt is not None and m in pt.index: r["池化总位错 R²"] = f"{float(pt.loc[m, 'rho_total']):.3f}" r["池化孪晶 R²"] = f"{float(pt.loc[m, 'twin']):.3f}" r["池化FCC R²"] = f"{float(pt.loc[m, 'xi_FCC']):.3f}" else: r["总位错 R²"] = A.fmt_pm(float(g.rho_total_r2.mean()), float(g.rho_total_r2.std())) r["峰值相对误差"] = f"{g.peak_rel_err.mean():.3f}" r["曲线 RMSE/GPa"] = A.fmt_pm(float(g.curve_rmse.mean()), float(g.curve_rmse.std())) r["逐折宏平均 R²"] = A.fmt_pm(float(g.macro_r2_primary.mean()), float(g.macro_r2_primary.std())) r["参数量"] = f"{int(g.n_params.mean()):,}" rows.append(r) return pd.DataFrame(rows) NEXT_ORDER = ["llama", "xlstm", "gdn", "hymba", "koopman", "node", "rssm", "flow", "pimamba2"] def table_next(df: pd.DataFrame) -> pd.DataFrame: """Next-generation backbones: per-fold + pooled OOF, sorted by R2.""" sub = df[df.suite == "next"].copy() if not len(sub): return pd.DataFrame() ps = _maybe_csv(TABLES / "tab_pooled_next_sigma.csv") pt = _maybe_csv(TABLES / "tab_pooled_next_per_target.csv") if ps is not None: ps = ps.set_index("model") if pt is not None: pt = pt.set_index("model") rows = [] order = sub.groupby("model").sigma_r2.mean().sort_values(ascending=False).index for m in order: g = sub[sub.model == m] r = {"模型": A.MODEL_LABEL.get(m, m), "n": len(g), "应力 R²(逐折)": A.fmt_pm(float(g.sigma_r2.mean()), float(g.sigma_r2.std())), "形状 R²(逐折)": A.fmt_pm(float(g.sigma_shape_r2.mean()), float(g.sigma_shape_r2.std()))} if ps is not None and m in ps.index: r["池化应力"] = f"{float(ps.loc[m, 'sigma_r2']):.3f}" r["池化形状"] = f"{float(ps.loc[m, 'shape_r2']):.3f}" if pt is not None and m in pt.index: r["池化主指标"] = f"{float(pt.loc[m, 'primary_mean']):.3f}" r["峰值误差"] = f"{g.peak_rel_err.mean():.3f}" r["参数量"] = f"{int(g.n_params.mean()):,}" r["耗时/run(s)"] = f"{g.wall_time_s.mean():.0f}" rows.append(r) return pd.DataFrame(rows) def table_v2(df: pd.DataFrame) -> pd.DataFrame: """PI-Mamba v2 variants (Taylor coupling + peak loss).""" sub = df[df.suite == "v2"].copy() if not len(sub): return pd.DataFrame() ps = _maybe_csv(TABLES / "tab_pooled_v2_sigma.csv") pt = _maybe_csv(TABLES / "tab_pooled_v2_per_target.csv") if ps is not None: ps = ps.set_index("model") if pt is not None: pt = pt.set_index("model") rows = [] # reference = the main-suite PI-Mamba, so every variant is comparable to the # baseline it is meant to improve (the v2 suite has no "pimamba" row). bm = df[(df.suite == "main") & (df.model == "pimamba")].sigma_r2 base = float(bm.mean()) if len(bm) else float(sub.sigma_r2.max()) order = sub.groupby("variant").sigma_r2.mean().sort_values(ascending=False).index for v in order: g = sub[sub.variant == v] r = {"变体": v, "n": len(g), "应力 R²(逐折)": A.fmt_pm(float(g.sigma_r2.mean()), float(g.sigma_r2.std())), "形状 R²(逐折)": f"{g.sigma_shape_r2.mean():.3f}"} if ps is not None and v in ps.index: r["池化应力"] = f"{float(ps.loc[v, 'sigma_r2']):.3f}" r["池化形状"] = f"{float(ps.loc[v, 'shape_r2']):.3f}" if pt is not None and v in pt.index: r["池化主指标"] = f"{float(pt.loc[v, 'primary_mean']):.3f}" r["峰值误差"] = f"{g.peak_rel_err.mean():.3f}" r["ΔR²(vs PI-Mamba)"] = f"{g.sigma_r2.mean() - base:+.3f}" rows.append(r) return pd.DataFrame(rows) def table_loao(df: pd.DataFrame) -> pd.DataFrame: sub = df[df.suite == "loao"].copy() if not len(sub): return pd.DataFrame() rows = [] for al, g in sub.groupby("holdout"): r = {"留出合金体系": al, "n": len(g)} for m in ["mlp", "gru", "mamba", "pimamba"]: gg = g[g.model == m] r[A.MODEL_LABEL[m]] = (f"{gg.sigma_r2.mean():.3f}" if len(gg) else "n/a") rows.append(r) rows.append({"留出合金体系": "**平均**", "n": len(sub), **{A.MODEL_LABEL[m]: f"{sub[sub.model == m].sigma_r2.mean():.3f}" for m in ["mlp", "gru", "mamba", "pimamba"]}}) return pd.DataFrame(rows) def table_ablation(df: pd.DataFrame) -> pd.DataFrame: sub = df[df.suite == "ablation"].copy() if not len(sub): return pd.DataFrame() rows = [] base = sub[sub.variant == "pimamba"].sigma_r2.mean() order = sub.groupby("variant").sigma_r2.mean().sort_values(ascending=False).index for v in order: g = sub[sub.variant == v] rows.append({ "变体": A.MODEL_LABEL.get(v, v), "n": len(g), "应力 R²": A.fmt_pm(float(g.sigma_r2.mean()), float(g.sigma_r2.std())), "形状 R²": A.fmt_pm(float(g.sigma_shape_r2.mean()), float(g.sigma_shape_r2.std())), "总位错 R²": f"{g.rho_total_r2.mean():.3f}", "ΔR²(应力)": f"{g.sigma_r2.mean() - base:+.3f}", }) return pd.DataFrame(rows) def table_dataeff(df: pd.DataFrame) -> pd.DataFrame: sub = df[df.suite == "dataeff"].copy() if not len(sub): return pd.DataFrame() def _frac(v): f = float(str(v).split("@")[-1]) return f / 100.0 if f > 1.0 else f sub["frac"] = sub.variant.map(_frac) rows = [] for m, g in sub.groupby("model"): r = {"模型": A.MODEL_LABEL.get(m, m)} for fr, gg in sorted(g.groupby("frac")): r[f"{int(fr*100)}%"] = f"{gg.sigma_r2.mean():.3f}" r["n_train@100%"] = int(g[g.frac == 1.0].n_train.mean()) if len(g[g.frac == 1.0]) else np.nan rows.append(r) return pd.DataFrame(rows) def table_per_target(tag: str) -> pd.DataFrame: m = json.loads((RUNS / tag / "metrics.json").read_text()) rows = [] for k, v in m["per_target"].items(): if v["n"] == 0: continue rows.append({"目标": k, "组": v["group"], "n": v["n"], "R²": round(v["r2"], 3) if np.isfinite(v["r2"]) else "nan", "R²(log)": round(v["r2_log"], 3) if np.isfinite(v.get("r2_log", np.nan)) else "–", "nMAE": round(v["nmae"], 3) if np.isfinite(v["nmae"]) else "nan", "σ_y": f"{v['y_std']:.3g}", "单位": v["unit"]}) return pd.DataFrame(rows) def rebuild_summary(): """Reconstruct ``results/summary.csv`` from the individual run folders. Safety net: the orchestrator only flushes the summary at the end of a suite, so a crash would otherwise lose the table. """ from .run_experiments import _row rows = [] for d in sorted(RUNS.iterdir()): mp = d / "metrics.json" if not mp.exists(): continue res = json.loads(mp.read_text()) res["tag"] = d.name n = d.name if n.startswith("main_"): suite, var = "main", res["config"]["model"] elif n.startswith("abl_"): suite, var = "ablation", "_".join(n.split("_")[1:-2]) elif n.startswith("loao_"): suite, var = "loao", res["config"]["model"] elif n.startswith("de_"): frac = int(n.split("_")[2]) / 100.0 suite, var = "dataeff", f'{res["config"]["model"]}@{frac:.2f}' elif n.startswith("next_"): suite, var = "next", res["config"]["model"] elif n.startswith("v2_"): suite, var = "v2", "_".join(n.split("_")[1:-2]) else: continue try: rows.append(_row(res, suite, var, res["config"].get("fold", -1), res["config"].get("seed", 0))) except Exception as e: # noqa: BLE001 print("skip", n, e) if rows: df = pd.DataFrame(rows).drop_duplicates(subset=["tag"], keep="last") (ROOT / "results" / "summary.csv").parent.mkdir(parents=True, exist_ok=True) df.to_csv(ROOT / "results" / "summary.csv", index=False) print(f"rebuilt summary.csv: {len(df)} rows") def main(): import sys if "--rebuild" in sys.argv: rebuild_summary() TABLES.mkdir(parents=True, exist_ok=True) FIGS.mkdir(parents=True, exist_ok=True) df = A.load_summary() out: Dict[str, str] = {} tm = table_main(df) if len(tm): tm.to_csv(TABLES / "tab_main.csv", index=False) out["main"] = A.markdown_table(tm, list(tm.columns)) A.fig_model_comparison(df) tn = table_next(df) if len(tn): tn.to_csv(TABLES / "tab_next.csv", index=False) out["next"] = A.markdown_table(tn, list(tn.columns)) A.fig_next(df) tv = table_v2(df) if len(tv): tv.to_csv(TABLES / "tab_v2.csv", index=False) out["v2"] = A.markdown_table(tv, list(tv.columns)) tl = table_loao(df) if len(tl): tl.to_csv(TABLES / "tab_loao.csv", index=False) out["loao"] = A.markdown_table(tl, list(tl.columns)) ta = table_ablation(df) if len(ta): ta.to_csv(TABLES / "tab_ablation.csv", index=False) out["ablation"] = A.markdown_table(ta, list(ta.columns)) A.fig_ablation(df) td = table_dataeff(df) if len(td): td.to_csv(TABLES / "tab_dataeff.csv", index=False) out["dataeff"] = A.markdown_table(td, list(td.columns)) A.fig_dataeff(df) best = df[(df.suite == "main") & (df.model == "pimamba")].sort_values( "sigma_r2", ascending=False) if len(best): tag = str(best.iloc[0]["tag"]) if (RUNS / tag / "predictions.npz").exists(): A.fig_curves(tag) out["curve_tag"] = tag tp = table_per_target(tag) tp.to_csv(TABLES / "tab_per_target.csv", index=False) out["per_target"] = A.markdown_table(tp, list(tp.columns)) out["per_target_tag"] = tag lines = ["# 自动生成的结果汇总", "", "> 口径说明:`(逐折)` 为 5 折 × 2 种子的 mean ± sd;`池化` 为把 5 折测试预测\n" "> 拼成 33 个样本后统一计算的 out-of-fold 指标(更稳定,报告 §6 主用)。\n" "> `逐折宏平均 R²` 仍包含 `rho_perfect` / `rho_112_111` 等退化目标,\n" "> 数值大幅为负属正常,不可与池化主指标直接比较。", ""] for k, title in [("main", "主对比"), ("next", "新一代架构(2024–2026)"), ("v2", "PI-Mamba v2 改进"), ("loao", "跨合金(LOAO)"), ("ablation", "消融"), ("dataeff", "数据效率")]: if k in out: lines += [f"## {title}", "", out[k], ""] if "per_target" in out: lines += [f"## 逐目标指标({out['per_target_tag']})", "", out["per_target"], ""] (ROOT / "results" / "RESULTS.md").write_text("\n".join(lines), encoding="utf-8") print("\n".join(lines)) if __name__ == "__main__": main()