"""A/B evaluate the unified HMM features across ALL four phenotype targets. For each phenotype (T_opt, pH_opt, oxygen, salt), trains XGBoost twice on the same rows — once without HMM features (arm A), once with (arm B) — and reports the per-target lift. This is the dashboard you check after each iteration of the marker library. Restricts to rows that have HMM coverage so arms A and B see identical data. Usage: python scripts/25_evaluate_all_targets.py """ from __future__ import annotations import time import numpy as np import pandas as pd from microbe_model import config from microbe_model.train.baseline import train_target PHENOTYPE_TARGETS = { "optimal_temperature_c": "regression", "optimal_ph": "regression", "oxygen_requirement": "classification", "salt_tolerance_pct": "regression", } def derive_group(row: pd.Series) -> str: for col in ("family", "genus"): val = row.get(col) if isinstance(val, str) and val: return val species = row.get("species") if isinstance(species, str) and species: return species.split()[0] return "__unknown__" def encode_isolation_categories(df: pd.DataFrame, *, min_count: int = 5) -> tuple[pd.DataFrame, list[str]]: import re from collections import Counter new_cols: list[str] = [] for level in ("isolation_cat1", "isolation_cat2"): if level not in df.columns: continue tag_counts: Counter[str] = Counter() for v in df[level].dropna(): tag_counts.update(v.split("|")) kept = [t for t, n in tag_counts.items() if n >= min_count] for tag in sorted(kept): slug = tag.lower().replace(">", "gt").replace("<", "lt") slug = re.sub(r"[^a-z0-9]+", "_", slug).strip("_") col = f"iso_{level.split('_')[1]}_{slug}" if col in df.columns: continue df[col] = df[level].fillna("").apply(lambda v, t=tag: int(t in v.split("|"))) new_cols.append(col) return df, new_cols def main() -> None: t0 = time.time() pheno = pd.read_parquet(config.DATA / "bacdive_phenotypes.parquet") feats = pd.read_parquet(config.DATA / "features.parquet") hmm_path = config.DATA / "hmm_features.parquet" if not hmm_path.exists(): raise SystemExit("data/hmm_features.parquet not found — run scripts/24 first.") hmm = pd.read_parquet(hmm_path) print(f"Loaded: pheno={len(pheno):,}, feats={len(feats):,}, hmm={len(hmm):,} unique genomes") pheno["bacdive_id"] = pheno["bacdive_id"].astype(int) feats["bacdive_id"] = feats["bacdive_id"].astype(int) df = pheno.merge(feats, on=["bacdive_id", "genome_accession"], how="inner") df = df[df["genome_accession"].isin(hmm["genome_accession"])].copy() df = df.merge(hmm, on="genome_accession", how="left") print(f"Restricted to {len(df):,} strains with HMM coverage") df["group"] = df.apply(derive_group, axis=1) df, iso_cols = encode_isolation_categories(df) md_path = config.DATA / "mediadive_features.parquet" md_cols: list[str] = [] if md_path.exists(): md = pd.read_parquet(md_path) md["bacdive_id"] = md["bacdive_id"].astype(int) md_cols = [c for c in md.columns if c != "bacdive_id"] df = df.merge(md, on="bacdive_id", how="left") base_cols = [c for c in feats.columns if c not in {"bacdive_id", "genome_accession"}] hmm_cols = [c for c in hmm.columns if c != "genome_accession"] arm_a_cols = base_cols + iso_cols + md_cols arm_b_cols = arm_a_cols + hmm_cols print(f"\nFeature counts: arm A = {len(arm_a_cols)} | arm B = {len(arm_b_cols)} (+{len(hmm_cols)} HMM)") print(f"Distinct families (groups): {df['group'].nunique():,}") print() rows: list[dict] = [] for target, task in PHENOTYPE_TARGETS.items(): if target not in df.columns: continue n = df[target].notna().sum() if n < 50: print(f"--- {target}: skipping ({n} labeled rows)") continue print(f"--- {target} ({task}, n={n})") res_a = train_target(df, target, task, feature_cols=arm_a_cols, group_col="group", n_splits=5) res_b = train_target(df, target, task, feature_cols=arm_b_cols, group_col="group", n_splits=5) a, b = res_a.mean(), res_b.mean() if task == "regression": # MAE — lower is better. direction = "↓" if b < a else "↑" print(f" arm A MAE = {a:.3f} | arm B MAE = {b:.3f} | Δ = {b - a:+.3f} {direction}") else: # F1 — higher is better. direction = "↑" if b > a else "↓" print(f" arm A F1 = {a:.3f} | arm B F1 = {b:.3f} | Δ = {b - a:+.3f} {direction}") print(f" fold A: {[round(f.value, 3) for f in res_a.folds]}") print(f" fold B: {[round(f.value, 3) for f in res_b.folds]}") print() rows.append({ "target": target, "task": task, "n": int(n), "arm_a": a, "arm_b": b, "delta": b - a, }) summary = pd.DataFrame(rows) out = config.ARTIFACTS / "hmm_lift_summary.csv" out.parent.mkdir(parents=True, exist_ok=True) summary.to_csv(out, index=False) print(f"Wrote {out}") print(f"\nDone in {time.time() - t0:.1f}s") if __name__ == "__main__": main()