diff --git a/training_classifiers/.ipynb_checkpoints/binding_affinity_iptm-checkpoint.py b/training_classifiers/.ipynb_checkpoints/binding_affinity_iptm-checkpoint.py deleted file mode 100644 index 7c84d020db4b8cdfa82a93e341768f620faafdcd..0000000000000000000000000000000000000000 --- a/training_classifiers/.ipynb_checkpoints/binding_affinity_iptm-checkpoint.py +++ /dev/null @@ -1,132 +0,0 @@ -#!/usr/bin/env python3 -""" -extract_iptm_affinity_csv_all.py - -Writes: - - out_dir/wt_iptm_affinity_all.csv - - out_dir/smiles_iptm_affinity_all.csv - -Also prints: - - N - - Spearman rho (affinity vs iptm) - - Pearson r (affinity vs iptm) -""" - -from pathlib import Path -import numpy as np -import pandas as pd - - -def corr_stats(df: pd.DataFrame, x: str, y: str): - # pandas handles NaNs if we already dropped them; still be safe - xx = pd.to_numeric(df[x], errors="coerce") - yy = pd.to_numeric(df[y], errors="coerce") - m = xx.notna() & yy.notna() - xx = xx[m] - yy = yy[m] - n = int(m.sum()) - - # Pearson r - pearson_r = float(xx.corr(yy, method="pearson")) if n > 1 else float("nan") - # Spearman rho - spearman_rho = float(xx.corr(yy, method="spearman")) if n > 1 else float("nan") - - return {"n": n, "pearson_r": pearson_r, "spearman_rho": spearman_rho} - - -def clean_one( - in_csv: Path, - out_csv: Path, - iptm_col: str, - affinity_col: str = "affinity", - keep_cols=(), -): - df = pd.read_csv(in_csv) - - # affinity + iptm must exist - need = [affinity_col, iptm_col] - missing = [c for c in need if c not in df.columns] - if missing: - raise ValueError(f"{in_csv} missing columns: {missing}. Found: {list(df.columns)}") - - # coerce numeric - df[affinity_col] = pd.to_numeric(df[affinity_col], errors="coerce") - df[iptm_col] = pd.to_numeric(df[iptm_col], errors="coerce") - - # drop NaNs in either - df = df.dropna(subset=[affinity_col, iptm_col]).reset_index(drop=True) - - # output cols (standardize names) - out = pd.DataFrame({ - "affinity": df[affinity_col].astype(float), - "iptm": df[iptm_col].astype(float), - }) - - # keep split if present (handy for coloring later, but not used for corr) - if "split" in df.columns: - out.insert(0, "split", df["split"].astype(str)) - - # optional extras for labeling/debug - for c in keep_cols: - if c in df.columns: - out[c] = df[c] - - out_csv.parent.mkdir(parents=True, exist_ok=True) - out.to_csv(out_csv, index=False) - - stats = corr_stats(out, "iptm", "affinity") - print(f"[write] {out_csv}") - print(f" N={stats['n']} | Pearson r={stats['pearson_r']:.4f} | Spearman rho={stats['spearman_rho']:.4f}") - - # also save stats json next to csv - stats_path = out_csv.with_suffix(".stats.json") - with open(stats_path, "w") as f: - import json - json.dump( - { - "input_csv": str(in_csv), - "output_csv": str(out_csv), - "iptm_col": iptm_col, - "affinity_col": affinity_col, - **stats, - }, - f, - indent=2, - ) - - -def main(): - import argparse - ap = argparse.ArgumentParser() - ap.add_argument("--wt_meta_csv", type=str, required=True) - ap.add_argument("--smiles_meta_csv", type=str, required=True) - ap.add_argument("--out_dir", type=str, required=True) - - ap.add_argument("--wt_iptm_col", type=str, default="wt_iptm_score") - ap.add_argument("--smiles_iptm_col", type=str, default="smiles_iptm_score") - ap.add_argument("--affinity_col", type=str, default="affinity") - args = ap.parse_args() - - out_dir = Path(args.out_dir) - - clean_one( - Path(args.wt_meta_csv), - out_dir / "wt_iptm_affinity_all.csv", - iptm_col=args.wt_iptm_col, - affinity_col=args.affinity_col, - keep_cols=("seq1", "seq2", "Fasta2SMILES", "REACT_SMILES"), - ) - - clean_one( - Path(args.smiles_meta_csv), - out_dir / "smiles_iptm_affinity_all.csv", - iptm_col=args.smiles_iptm_col, - affinity_col=args.affinity_col, - keep_cols=("seq1", "seq2", "Fasta2SMILES", "REACT_SMILES", "smiles_sequence"), - ) - - print(f"\n[DONE] CSVs + stats JSONs in: {out_dir}") - - -if __name__ == "__main__": - main() diff --git a/training_classifiers/.ipynb_checkpoints/binding_affinity_split-checkpoint.py b/training_classifiers/.ipynb_checkpoints/binding_affinity_split-checkpoint.py deleted file mode 100644 index f47d3028ce47a4e4ef70be3b43fe49f9e94c977e..0000000000000000000000000000000000000000 --- a/training_classifiers/.ipynb_checkpoints/binding_affinity_split-checkpoint.py +++ /dev/null @@ -1,847 +0,0 @@ -#!/usr/bin/env python3 -import os -import math -from pathlib import Path -import sys -from contextlib import contextmanager - -import numpy as np -import pandas as pd -import torch - -# tqdm is optional; we’ll disable it by default in notebooks -from tqdm import tqdm - -sys.path.append("/vast/projects/pranam/lab/yz927/projects/Classifier_Weight") -from tokenizer.my_tokenizers import SMILES_SPE_Tokenizer - -from datasets import Dataset, DatasetDict, Features, Value, Sequence as HFSequence -from transformers import AutoTokenizer, EsmModel, AutoModelForMaskedLM - -# ------------------------- -# Config -# ------------------------- -CSV_PATH = Path("/vast/projects/pranam/lab/yz927/projects/Classifier_Weight/c-binding_with_openfold_scores.csv") - -OUT_ROOT = Path( - "/vast/projects/pranam/lab/yz927/projects/Classifier_Weight/training_data_cleaned/binding_affinity" -) - -# WT (seq) embedding model -WT_MODEL_NAME = "facebook/esm2_t33_650M_UR50D" -WT_MAX_LEN = 1022 -WT_BATCH = 32 - -# SMILES embedding model + tokenizer -SMI_MODEL_NAME = "aaronfeller/PeptideCLM-23M-all" -TOKENIZER_VOCAB = "/vast/projects/pranam/lab/yz927/projects/Classifier_Weight/tokenizer/new_vocab.txt" -TOKENIZER_SPLITS = "/vast/projects/pranam/lab/yz927/projects/Classifier_Weight/tokenizer/new_splits.txt" -SMI_MAX_LEN = 768 -SMI_BATCH = 128 - -# Split config -TRAIN_FRAC = 0.80 -RANDOM_SEED = 1986 -AFFINITY_Q_BINS = 30 - -# Columns expected in CSV -COL_SEQ1 = "seq1" -COL_SEQ2 = "seq2" -COL_AFF = "affinity" -COL_F2S = "Fasta2SMILES" -COL_REACT = "REACT_SMILES" -COL_WT_IPTM = "wt_iptm_score" -COL_SMI_IPTM = "smiles_iptm_score" - -# Device -DEVICE = torch.device("cuda:0" if torch.cuda.is_available() else "cpu") - -# ------------------------- -# Quiet / notebook-safe output controls -# ------------------------- -QUIET = True # suppress most prints -USE_TQDM = False # disable tqdm bars (recommended in Jupyter to avoid crashing) -LOG_FILE = None # optionally: OUT_ROOT / "build.log" - -def log(msg: str): - if LOG_FILE is not None: - Path(LOG_FILE).parent.mkdir(parents=True, exist_ok=True) - with open(LOG_FILE, "a") as f: - f.write(msg.rstrip() + "\n") - if not QUIET: - print(msg) - -def pbar(it, **kwargs): - return tqdm(it, **kwargs) if USE_TQDM else it - -@contextmanager -def section(title: str): - log(f"\n=== {title} ===") - yield - log(f"=== done: {title} ===") - - -# ------------------------- -# Helpers -# ------------------------- -def has_uaa(seq: str) -> bool: - return "X" in str(seq).upper() - -def affinity_to_class(a: float) -> str: - # High: >= 9 ; Moderate: [7, 9) ; Low: < 7 - if a >= 9.0: - return "High" - elif a >= 7.0: - return "Moderate" - else: - return "Low" - -def make_distribution_matched_split(df: pd.DataFrame) -> pd.DataFrame: - df = df.copy() - - df[COL_AFF] = pd.to_numeric(df[COL_AFF], errors="coerce") - df = df.dropna(subset=[COL_AFF]).reset_index(drop=True) - - df["affinity_class"] = df[COL_AFF].apply(affinity_to_class) - - try: - df["aff_bin"] = pd.qcut(df[COL_AFF], q=AFFINITY_Q_BINS, duplicates="drop") - strat_col = "aff_bin" - except Exception: - df["aff_bin"] = df["affinity_class"] - strat_col = "aff_bin" - - rng = np.random.RandomState(RANDOM_SEED) - - df["split"] = None - for _, g in df.groupby(strat_col, observed=True): - idx = g.index.to_numpy() - rng.shuffle(idx) - n_train = int(math.floor(len(idx) * TRAIN_FRAC)) - df.loc[idx[:n_train], "split"] = "train" - df.loc[idx[n_train:], "split"] = "val" - - df["split"] = df["split"].fillna("train") - return df - -def _summ(x): - x = np.asarray(x, dtype=float) - x = x[~np.isnan(x)] - if len(x) == 0: - return {"n": 0, "mean": np.nan, "std": np.nan, "p50": np.nan, "p95": np.nan} - return { - "n": int(len(x)), - "mean": float(np.mean(x)), - "std": float(np.std(x)), - "p50": float(np.quantile(x, 0.50)), - "p95": float(np.quantile(x, 0.95)), - } - -def _len_stats(seqs): - lens = np.asarray([len(str(s)) for s in seqs], dtype=float) - if len(lens) == 0: - return {"n": 0, "mean": np.nan, "std": np.nan, "p50": np.nan, "p95": np.nan} - return { - "n": int(len(lens)), - "mean": float(lens.mean()), - "std": float(lens.std()), - "p50": float(np.quantile(lens, 0.50)), - "p95": float(np.quantile(lens, 0.95)), - } - -def verify_split_before_embedding( - df2: pd.DataFrame, - affinity_col: str, - split_col: str, - seq_col: str, - iptm_col: str, - aff_class_col: str = "affinity_class", - aff_bins: int = 30, - save_report_prefix: str | None = None, - verbose: bool = False, -): - """ - Notebook-safe: by default prints only ONE line via `log()`. - Optionally writes CSV reports (stats + class proportions). - """ - df2 = df2.copy() - df2[affinity_col] = pd.to_numeric(df2[affinity_col], errors="coerce") - df2[iptm_col] = pd.to_numeric(df2[iptm_col], errors="coerce") - - assert split_col in df2.columns, f"Missing split col: {split_col}" - assert set(df2[split_col].dropna().unique()).issubset({"train", "val"}), f"Unexpected split values: {df2[split_col].unique()}" - assert df2[affinity_col].notna().any(), "No valid affinity values after coercion." - - try: - df2["_aff_bin_dbg"] = pd.qcut(df2[affinity_col], q=aff_bins, duplicates="drop") - except Exception: - df2["_aff_bin_dbg"] = df2[aff_class_col].astype(str) - - tr = df2[df2[split_col] == "train"].reset_index(drop=True) - va = df2[df2[split_col] == "val"].reset_index(drop=True) - - tr_aff = _summ(tr[affinity_col].to_numpy()) - va_aff = _summ(va[affinity_col].to_numpy()) - tr_len = _len_stats(tr[seq_col].tolist()) - va_len = _len_stats(va[seq_col].tolist()) - - # bin drift - bin_ct = ( - df2.groupby([split_col, "_aff_bin_dbg"]) - .size() - .groupby(level=0) - .apply(lambda s: s / s.sum()) - ) - tr_bins = bin_ct.loc["train"] - va_bins = bin_ct.loc["val"] - all_bins = tr_bins.index.union(va_bins.index) - tr_bins = tr_bins.reindex(all_bins, fill_value=0.0) - va_bins = va_bins.reindex(all_bins, fill_value=0.0) - max_bin_diff = float(np.max(np.abs(tr_bins.values - va_bins.values))) - - msg = ( - f"[split-check] rows={len(df2)} train={len(tr)} val={len(va)} | " - f"aff(mean±std) train={tr_aff['mean']:.3f}±{tr_aff['std']:.3f} val={va_aff['mean']:.3f}±{va_aff['std']:.3f} | " - f"len(p50/p95) train={tr_len['p50']:.1f}/{tr_len['p95']:.1f} val={va_len['p50']:.1f}/{va_len['p95']:.1f} | " - f"max_bin_diff={max_bin_diff:.4f}" - ) - log(msg) - - if verbose and (not QUIET): - class_ct = df2.groupby([split_col, aff_class_col]).size().unstack(fill_value=0) - class_prop = class_ct.div(class_ct.sum(axis=1), axis=0) - print("\n[verbose] affinity_class counts:\n", class_ct) - print("\n[verbose] affinity_class proportions:\n", class_prop.round(4)) - - if save_report_prefix is not None: - out = Path(save_report_prefix) - out.parent.mkdir(parents=True, exist_ok=True) - - stats_df = pd.DataFrame([ - {"split": "train", **{f"aff_{k}": v for k, v in tr_aff.items()}, **{f"len_{k}": v for k, v in tr_len.items()}}, - {"split": "val", **{f"aff_{k}": v for k, v in va_aff.items()}, **{f"len_{k}": v for k, v in va_len.items()}}, - ]) - class_ct = df2.groupby([split_col, aff_class_col]).size().unstack(fill_value=0) - class_prop = class_ct.div(class_ct.sum(axis=1), axis=0).reset_index() - - stats_df.to_csv(out.with_suffix(".stats.csv"), index=False) - class_prop.to_csv(out.with_suffix(".class_prop.csv"), index=False) - - -# ------------------------- -# WT pooled (ESM2) -# ------------------------- -@torch.no_grad() -def wt_pooled_embeddings(seqs, tokenizer, model, batch_size=32, max_length=1022): - embs = [] - for i in pbar(range(0, len(seqs), batch_size)): - batch = seqs[i:i + batch_size] - inputs = tokenizer( - batch, - padding=True, - truncation=True, - max_length=max_length, - return_tensors="pt", - ) - inputs = {k: v.to(DEVICE) for k, v in inputs.items()} - out = model(**inputs) - h = out.last_hidden_state # (B, L, H) - - attn = inputs["attention_mask"].unsqueeze(-1) # (B, L, 1) - summed = (h * attn).sum(dim=1) # (B, H) - denom = attn.sum(dim=1).clamp(min=1e-9) # (B, 1) - pooled = (summed / denom).detach().cpu().numpy() - embs.append(pooled) - - return np.vstack(embs) - - -# ------------------------- -# WT unpooled (ESM2) -# ------------------------- -@torch.no_grad() -def wt_unpooled_one(seq, tokenizer, model, cls_id, eos_id, max_length=1022): - tok = tokenizer(seq, padding=False, truncation=True, max_length=max_length, return_tensors="pt") - tok = {k: v.to(DEVICE) for k, v in tok.items()} - out = model(**tok) - h = out.last_hidden_state[0] # (L, H) - attn = tok["attention_mask"][0].bool() # (L,) - ids = tok["input_ids"][0] - - keep = attn.clone() - if cls_id is not None: - keep &= (ids != cls_id) - if eos_id is not None: - keep &= (ids != eos_id) - - return h[keep].detach().cpu().to(torch.float16).numpy() - -def build_wt_unpooled_dataset(df_split: pd.DataFrame, out_dir: Path, tokenizer, model): - """ - Expects df_split to have: - - target_sequence (seq1) - - sequence (binder seq2; WT binder) - - label, affinity_class, COL_AFF, COL_WT_IPTM - Saves a dataset where each row contains BOTH: - - target_embedding (Lt,H), target_attention_mask, target_length - - binder_embedding (Lb,H), binder_attention_mask, binder_length - """ - cls_id = tokenizer.cls_token_id - eos_id = tokenizer.eos_token_id - H = model.config.hidden_size - - features = Features({ - "target_sequence": Value("string"), - "sequence": Value("string"), - "label": Value("float32"), - "affinity": Value("float32"), - "affinity_class": Value("string"), - - "target_embedding": HFSequence(HFSequence(Value("float16"), length=H)), - "target_attention_mask": HFSequence(Value("int8")), - "target_length": Value("int64"), - - "binder_embedding": HFSequence(HFSequence(Value("float16"), length=H)), - "binder_attention_mask": HFSequence(Value("int8")), - "binder_length": Value("int64"), - - COL_WT_IPTM: Value("float32"), - COL_AFF: Value("float32"), - }) - - def gen_rows(df: pd.DataFrame): - for r in pbar(df.itertuples(index=False), total=len(df)): - tgt = str(getattr(r, "target_sequence")).strip() - bnd = str(getattr(r, "sequence")).strip() - - y = float(getattr(r, "label")) - aff = float(getattr(r, COL_AFF)) - acls = str(getattr(r, "affinity_class")) - - iptm = getattr(r, COL_WT_IPTM) - iptm = float(iptm) if pd.notna(iptm) else np.nan - - # token embeddings for target + binder (both ESM) - t_emb = wt_unpooled_one(tgt, tokenizer, model, cls_id, eos_id, max_length=WT_MAX_LEN) # (Lt,H) - b_emb = wt_unpooled_one(bnd, tokenizer, model, cls_id, eos_id, max_length=WT_MAX_LEN) # (Lb,H) - - t_list = t_emb.tolist() - b_list = b_emb.tolist() - Lt = len(t_list) - Lb = len(b_list) - - yield { - "target_sequence": tgt, - "sequence": bnd, - "label": np.float32(y), - "affinity": np.float32(aff), - "affinity_class": acls, - - "target_embedding": t_list, - "target_attention_mask": [1] * Lt, - "target_length": int(Lt), - - "binder_embedding": b_list, - "binder_attention_mask": [1] * Lb, - "binder_length": int(Lb), - - COL_WT_IPTM: np.float32(iptm) if not np.isnan(iptm) else np.float32(np.nan), - COL_AFF: np.float32(aff), - } - - out_dir.mkdir(parents=True, exist_ok=True) - ds = Dataset.from_generator(lambda: gen_rows(df_split), features=features) - ds.save_to_disk(str(out_dir), max_shard_size="1GB") - return ds - -def build_smiles_unpooled_paired_dataset(df_split: pd.DataFrame, out_dir: Path, wt_tokenizer, wt_model_unpooled, - smi_tok, smi_roformer): - """ - df_split must have: - - target_sequence (seq1) - - sequence (binder smiles string) - - label, affinity_class, COL_AFF, COL_SMI_IPTM - Saves rows with: - target_embedding (Lt,Ht) from ESM - binder_embedding (Lb,Hb) from PeptideCLM - """ - cls_id = wt_tokenizer.cls_token_id - eos_id = wt_tokenizer.eos_token_id - Ht = wt_model_unpooled.config.hidden_size - - # Infer Hb from one forward pass? easiest: run one mini batch outside in main if you want. - # Here: we’ll infer from model config if available. - Hb = getattr(smi_roformer.config, "hidden_size", None) - if Hb is None: - Hb = getattr(smi_roformer.config, "dim", None) - if Hb is None: - raise ValueError("Cannot infer Hb from smi_roformer config; print(smi_roformer.config) and set Hb manually.") - - features = Features({ - "target_sequence": Value("string"), - "sequence": Value("string"), - "label": Value("float32"), - "affinity": Value("float32"), - "affinity_class": Value("string"), - - "target_embedding": HFSequence(HFSequence(Value("float16"), length=Ht)), - "target_attention_mask": HFSequence(Value("int8")), - "target_length": Value("int64"), - - "binder_embedding": HFSequence(HFSequence(Value("float16"), length=Hb)), - "binder_attention_mask": HFSequence(Value("int8")), - "binder_length": Value("int64"), - - COL_SMI_IPTM: Value("float32"), - COL_AFF: Value("float32"), - }) - - def gen_rows(df: pd.DataFrame): - for r in pbar(df.itertuples(index=False), total=len(df)): - tgt = str(getattr(r, "target_sequence")).strip() - bnd = str(getattr(r, "sequence")).strip() - - y = float(getattr(r, "label")) - aff = float(getattr(r, COL_AFF)) - acls = str(getattr(r, "affinity_class")) - - iptm = getattr(r, COL_SMI_IPTM) - iptm = float(iptm) if pd.notna(iptm) else np.nan - - # target token embeddings (ESM) - t_emb = wt_unpooled_one(tgt, wt_tokenizer, wt_model_unpooled, cls_id, eos_id, max_length=WT_MAX_LEN) - t_list = t_emb.tolist() - Lt = len(t_list) - - # binder token embeddings (PeptideCLM) — single-item batch - _, tok_list, mask_list, lengths = smiles_embed_batch_return_both( - [bnd], smi_tok, smi_roformer, max_length=SMI_MAX_LEN - ) - b_emb = tok_list[0] # np.float16 (Lb, Hb) - b_list = b_emb.tolist() - Lb = int(lengths[0]) - b_mask = mask_list[0].astype(np.int8).tolist() - - yield { - "target_sequence": tgt, - "sequence": bnd, - "label": np.float32(y), - "affinity": np.float32(aff), - "affinity_class": acls, - - "target_embedding": t_list, - "target_attention_mask": [1] * Lt, - "target_length": int(Lt), - - "binder_embedding": b_list, - "binder_attention_mask": [int(x) for x in b_mask], - "binder_length": int(Lb), - - COL_SMI_IPTM: np.float32(iptm) if not np.isnan(iptm) else np.float32(np.nan), - COL_AFF: np.float32(aff), - } - - out_dir.mkdir(parents=True, exist_ok=True) - ds = Dataset.from_generator(lambda: gen_rows(df_split), features=features) - ds.save_to_disk(str(out_dir), max_shard_size="1GB") - return ds - - -# ------------------------- -# SMILES pooled + unpooled (PeptideCLM) -# ------------------------- -def get_special_ids(tokenizer_obj): - cand = [ - getattr(tokenizer_obj, "pad_token_id", None), - getattr(tokenizer_obj, "cls_token_id", None), - getattr(tokenizer_obj, "sep_token_id", None), - getattr(tokenizer_obj, "bos_token_id", None), - getattr(tokenizer_obj, "eos_token_id", None), - getattr(tokenizer_obj, "mask_token_id", None), - ] - return sorted({x for x in cand if x is not None}) - -@torch.no_grad() -def smiles_embed_batch_return_both(batch_sequences, tokenizer_obj, model_roformer, max_length): - tok = tokenizer_obj( - batch_sequences, - return_tensors="pt", - padding=True, - truncation=True, - max_length=max_length, - ) - input_ids = tok["input_ids"].to(DEVICE) - attention_mask = tok["attention_mask"].to(DEVICE) - - outputs = model_roformer(input_ids=input_ids, attention_mask=attention_mask) - last_hidden = outputs.last_hidden_state # (B, L, H) - - special_ids = get_special_ids(tokenizer_obj) - valid = attention_mask.bool() - if len(special_ids) > 0: - sid = torch.tensor(special_ids, device=DEVICE, dtype=torch.long) - if hasattr(torch, "isin"): - valid = valid & (~torch.isin(input_ids, sid)) - else: - m = torch.zeros_like(valid) - for s in special_ids: - m |= (input_ids == s) - valid = valid & (~m) - - valid_f = valid.unsqueeze(-1).float() - summed = torch.sum(last_hidden * valid_f, dim=1) - denom = torch.clamp(valid_f.sum(dim=1), min=1e-9) - pooled = (summed / denom).detach().cpu().numpy() - - token_emb_list, mask_list, lengths = [], [], [] - for b in range(last_hidden.shape[0]): - emb = last_hidden[b, valid[b]] # (Li, H) - token_emb_list.append(emb.detach().cpu().to(torch.float16).numpy()) - li = emb.shape[0] - lengths.append(int(li)) - mask_list.append(np.ones((li,), dtype=np.int8)) - - return pooled, token_emb_list, mask_list, lengths - -def smiles_generate_embeddings_batched_both(seqs, tokenizer_obj, model_roformer, batch_size, max_length): - pooled_all = [] - token_emb_all = [] - mask_all = [] - lengths_all = [] - - for i in pbar(range(0, len(seqs), batch_size)): - batch = seqs[i:i + batch_size] - pooled, tok_list, m_list, lens = smiles_embed_batch_return_both( - batch, tokenizer_obj, model_roformer, max_length - ) - pooled_all.append(pooled) - token_emb_all.extend(tok_list) - mask_all.extend(m_list) - lengths_all.extend(lens) - - return np.vstack(pooled_all), token_emb_all, mask_all, lengths_all - -# ------------------------- -# Target embedding cache (NO extra ESM runs) -# We will compute target pooled embeddings ONCE from WT view, then reuse for SMILES. -# ------------------------- -def build_target_cache_from_wt_view(wt_view_train: pd.DataFrame, wt_view_val: pd.DataFrame): - wt_tok = AutoTokenizer.from_pretrained(WT_MODEL_NAME) - wt_model = EsmModel.from_pretrained(WT_MODEL_NAME).to(DEVICE).eval() - - # compute target pooled embeddings once - tgt_wt_train = wt_view_train["target_sequence"].astype(str).tolist() - tgt_wt_val = wt_view_val["target_sequence"].astype(str).tolist() - - wt_train_tgt_emb = wt_pooled_embeddings( - tgt_wt_train, wt_tok, wt_model, batch_size=WT_BATCH, max_length=WT_MAX_LEN - ) - wt_val_tgt_emb = wt_pooled_embeddings( - tgt_wt_val, wt_tok, wt_model, batch_size=WT_BATCH, max_length=WT_MAX_LEN - ) - - # build dict: target_sequence -> embedding (float32 array) - # if duplicates exist, last wins; you can add checks if needed - train_map = {s: e for s, e in zip(tgt_wt_train, wt_train_tgt_emb)} - val_map = {s: e for s, e in zip(tgt_wt_val, wt_val_tgt_emb)} - return wt_tok, wt_model, wt_train_tgt_emb, wt_val_tgt_emb, train_map, val_map -# ------------------------- -# Main -# ------------------------- -def main(): - log(f"[INFO] DEVICE: {DEVICE}") - OUT_ROOT.mkdir(parents=True, exist_ok=True) - - # 1) Load - with section("load csv + dedup"): - df = pd.read_csv(CSV_PATH) - for c in [COL_SEQ1, COL_SEQ2, COL_F2S, COL_REACT]: - if c in df.columns: - df[c] = df[c].apply(lambda x: x.strip() if isinstance(x, str) else x) - - # Dedup on the full identity tuple you want - DEDUP_COLS = [COL_SEQ1, COL_SEQ2, COL_F2S, COL_REACT] - df = df.drop_duplicates(subset=DEDUP_COLS).reset_index(drop=True) - - print("Rows after dedup on", DEDUP_COLS, ":", len(df)) - - need = [COL_SEQ1, COL_SEQ2, COL_AFF, COL_F2S, COL_REACT, COL_WT_IPTM, COL_SMI_IPTM] - missing = [c for c in need if c not in df.columns] - if missing: - raise ValueError(f"Missing required columns: {missing}") - - # numeric affinity for both branches - df[COL_AFF] = pd.to_numeric(df[COL_AFF], errors="coerce") - - # 2) Build WT subset + SMILES subset separately (NO global dropping) - with section("prepare wt/smiles subsets"): - # WT: requires a canonical peptide sequence (no X) + affinity - df_wt = df.copy() - df_wt["wt_sequence"] = df_wt[COL_SEQ2].astype(str).str.strip() - df_wt = df_wt.dropna(subset=[COL_AFF]).reset_index(drop=True) - df_wt = df_wt[df_wt["wt_sequence"].notna() & (df_wt["wt_sequence"] != "")] - df_wt = df_wt[~df_wt["wt_sequence"].str.contains("X", case=False, na=False)].reset_index(drop=True) - - # SMILES: requires affinity + a usable picked SMILES (UAA->REACT, else->Fasta2SMILES) - df_smi = df.copy() - df_smi = df_smi.dropna(subset=[COL_AFF]).reset_index(drop=True) - df_smi = df_smi[ - pd.to_numeric(df_smi[COL_SMI_IPTM], errors="coerce").notna() - ].reset_index(drop=True) # empty iptm means sth wrong with their smiles sequenc - - is_uaa = df_smi[COL_SEQ2].astype(str).str.contains("X", case=False, na=False) - df_smi["smiles_sequence"] = np.where(is_uaa, df_smi[COL_REACT], df_smi[COL_F2S]) - df_smi["smiles_sequence"] = df_smi["smiles_sequence"].astype(str).str.strip() - df_smi = df_smi[df_smi["smiles_sequence"].notna() & (df_smi["smiles_sequence"] != "")] - df_smi = df_smi[~df_smi["smiles_sequence"].isin(["nan", "None"])].reset_index(drop=True) - - log(f"[counts] WT rows={len(df_wt)} | SMILES rows={len(df_smi)} (after per-branch filtering)") - - # 3) Split separately (different sizes and memberships are expected) - with section("split wt and smiles separately"): - df_wt2 = make_distribution_matched_split(df_wt) - df_smi2 = make_distribution_matched_split(df_smi) - - # save split tables - wt_split_csv = OUT_ROOT / "binding_affinity_wt_meta_with_split.csv" - smi_split_csv = OUT_ROOT / "binding_affinity_smiles_meta_with_split.csv" - df_wt2.to_csv(wt_split_csv, index=False) - df_smi2.to_csv(smi_split_csv, index=False) - log(f"Saved WT split meta: {wt_split_csv}") - log(f"Saved SMILES split meta: {smi_split_csv}") - - # lightweight double-check (one-line) - verify_split_before_embedding( - df2=df_wt2, - affinity_col=COL_AFF, - split_col="split", - seq_col="wt_sequence", - iptm_col=COL_WT_IPTM, - aff_class_col="affinity_class", - aff_bins=AFFINITY_Q_BINS, - save_report_prefix=str(OUT_ROOT / "wt_split_doublecheck_report"), - verbose=False, - ) - verify_split_before_embedding( - df2=df_smi2, - affinity_col=COL_AFF, - split_col="split", - seq_col="smiles_sequence", - iptm_col=COL_SMI_IPTM, - aff_class_col="affinity_class", - aff_bins=AFFINITY_Q_BINS, - save_report_prefix=str(OUT_ROOT / "smiles_split_doublecheck_report"), - verbose=False, - ) - - # Prepare split views - def prep_view(df_in: pd.DataFrame, binder_seq_col: str, iptm_col: str) -> pd.DataFrame: - out = df_in.copy() - out["target_sequence"] = out[COL_SEQ1].astype(str).str.strip() # <-- NEW - out["sequence"] = out[binder_seq_col].astype(str).str.strip() # binder - out["label"] = pd.to_numeric(out[COL_AFF], errors="coerce") - out[iptm_col] = pd.to_numeric(out[iptm_col], errors="coerce") - out[COL_AFF] = pd.to_numeric(out[COL_AFF], errors="coerce") - out = out.dropna(subset=["target_sequence", "sequence", "label"]).reset_index(drop=True) - return out[["target_sequence", "sequence", "label", "split", iptm_col, COL_AFF, "affinity_class"]] - - wt_view = prep_view(df_wt2, "wt_sequence", COL_WT_IPTM) - smi_view = prep_view(df_smi2, "smiles_sequence", COL_SMI_IPTM) - - # ------------------------- - # Split views - # ------------------------- - wt_train = wt_view[wt_view["split"] == "train"].reset_index(drop=True) - wt_val = wt_view[wt_view["split"] == "val"].reset_index(drop=True) - smi_train = smi_view[smi_view["split"] == "train"].reset_index(drop=True) - smi_val = smi_view[smi_view["split"] == "val"].reset_index(drop=True) - - - # ========================= - # TARGET pooled embeddings (ESM) — SEPARATE per branch - # ========================= - with section("TARGET pooled embeddings (ESM) — WT + SMILES separately"): - wt_tok = AutoTokenizer.from_pretrained(WT_MODEL_NAME) - wt_esm = EsmModel.from_pretrained(WT_MODEL_NAME).to(DEVICE).eval() - - # ---- WT targets ---- - wt_train_tgt_emb = wt_pooled_embeddings( - wt_train["target_sequence"].astype(str).str.strip().tolist(), - wt_tok, wt_esm, - batch_size=WT_BATCH, - max_length=WT_MAX_LEN, - ).astype(np.float32) - - wt_val_tgt_emb = wt_pooled_embeddings( - wt_val["target_sequence"].astype(str).str.strip().tolist(), - wt_tok, wt_esm, - batch_size=WT_BATCH, - max_length=WT_MAX_LEN, - ).astype(np.float32) - - # ---- SMILES targets (independent; may include UAA-only targets) ---- - smi_train_tgt_emb = wt_pooled_embeddings( - smi_train["target_sequence"].astype(str).str.strip().tolist(), - wt_tok, wt_esm, - batch_size=WT_BATCH, - max_length=WT_MAX_LEN, - ).astype(np.float32) - - smi_val_tgt_emb = wt_pooled_embeddings( - smi_val["target_sequence"].astype(str).str.strip().tolist(), - wt_tok, wt_esm, - batch_size=WT_BATCH, - max_length=WT_MAX_LEN, - ).astype(np.float32) - - - # ========================= - # WT pooled binder embeddings (binder = WT peptide) - # ========================= - with section("WT pooled binder embeddings + save"): - wt_train_emb = wt_pooled_embeddings( - wt_train["sequence"].astype(str).str.strip().tolist(), - wt_tok, wt_esm, - batch_size=WT_BATCH, - max_length=WT_MAX_LEN, - ).astype(np.float32) - - wt_val_emb = wt_pooled_embeddings( - wt_val["sequence"].astype(str).str.strip().tolist(), - wt_tok, wt_esm, - batch_size=WT_BATCH, - max_length=WT_MAX_LEN, - ).astype(np.float32) - - wt_train_ds = Dataset.from_dict({ - "target_sequence": wt_train["target_sequence"].tolist(), - "sequence": wt_train["sequence"].tolist(), - "label": wt_train["label"].astype(float).tolist(), - "target_embedding": wt_train_tgt_emb, - "embedding": wt_train_emb, - COL_WT_IPTM: wt_train[COL_WT_IPTM].astype(float).tolist(), - COL_AFF: wt_train[COL_AFF].astype(float).tolist(), - "affinity_class": wt_train["affinity_class"].tolist(), - }) - - wt_val_ds = Dataset.from_dict({ - "target_sequence": wt_val["target_sequence"].tolist(), - "sequence": wt_val["sequence"].tolist(), - "label": wt_val["label"].astype(float).tolist(), - "target_embedding": wt_val_tgt_emb, - "embedding": wt_val_emb, - COL_WT_IPTM: wt_val[COL_WT_IPTM].astype(float).tolist(), - COL_AFF: wt_val[COL_AFF].astype(float).tolist(), - "affinity_class": wt_val["affinity_class"].tolist(), - }) - - wt_pooled_dd = DatasetDict({"train": wt_train_ds, "val": wt_val_ds}) - wt_pooled_out = OUT_ROOT / "pair_wt_wt_pooled" - wt_pooled_dd.save_to_disk(str(wt_pooled_out)) - log(f"Saved WT pooled -> {wt_pooled_out}") - - - # ========================= - # SMILES pooled binder embeddings (binder = SMILES via PeptideCLM) - # ========================= - with section("SMILES pooled binder embeddings + save"): - smi_tok = SMILES_SPE_Tokenizer(TOKENIZER_VOCAB, TOKENIZER_SPLITS) - smi_roformer = ( - AutoModelForMaskedLM - .from_pretrained(SMI_MODEL_NAME) - .roformer - .to(DEVICE) - .eval() - ) - - smi_train_pooled, _, _, _ = smiles_generate_embeddings_batched_both( - smi_train["sequence"].astype(str).str.strip().tolist(), - smi_tok, smi_roformer, - batch_size=SMI_BATCH, - max_length=SMI_MAX_LEN, - ) - - smi_val_pooled, _, _, _ = smiles_generate_embeddings_batched_both( - smi_val["sequence"].astype(str).str.strip().tolist(), - smi_tok, smi_roformer, - batch_size=SMI_BATCH, - max_length=SMI_MAX_LEN, - ) - - smi_train_ds = Dataset.from_dict({ - "target_sequence": smi_train["target_sequence"].tolist(), - "sequence": smi_train["sequence"].tolist(), - "label": smi_train["label"].astype(float).tolist(), - "target_embedding": smi_train_tgt_emb, - "embedding": smi_train_pooled.astype(np.float32), - COL_SMI_IPTM: smi_train[COL_SMI_IPTM].astype(float).tolist(), - COL_AFF: smi_train[COL_AFF].astype(float).tolist(), - "affinity_class": smi_train["affinity_class"].tolist(), - }) - - smi_val_ds = Dataset.from_dict({ - "target_sequence": smi_val["target_sequence"].tolist(), - "sequence": smi_val["sequence"].tolist(), - "label": smi_val["label"].astype(float).tolist(), - "target_embedding": smi_val_tgt_emb, - "embedding": smi_val_pooled.astype(np.float32), - COL_SMI_IPTM: smi_val[COL_SMI_IPTM].astype(float).tolist(), - COL_AFF: smi_val[COL_AFF].astype(float).tolist(), - "affinity_class": smi_val["affinity_class"].tolist(), - }) - - smi_pooled_dd = DatasetDict({"train": smi_train_ds, "val": smi_val_ds}) - smi_pooled_out = OUT_ROOT / "pair_wt_smiles_pooled" - smi_pooled_dd.save_to_disk(str(smi_pooled_out)) - log(f"Saved SMILES pooled -> {smi_pooled_out}") - - - # ========================= - # WT unpooled paired (ESM target + ESM binder) + save - # ========================= - with section("WT unpooled paired embeddings + save"): - wt_tok_unpooled = wt_tok # reuse tokenizer - wt_esm_unpooled = wt_esm # reuse model - - wt_unpooled_out = OUT_ROOT / "pair_wt_wt_unpooled" - wt_unpooled_dd = DatasetDict({ - "train": build_wt_unpooled_dataset(wt_train, wt_unpooled_out / "train", - wt_tok_unpooled, wt_esm_unpooled), - "val": build_wt_unpooled_dataset(wt_val, wt_unpooled_out / "val", - wt_tok_unpooled, wt_esm_unpooled), - }) - # (Optional) also save as DatasetDict root if you want a single load_from_disk path: - wt_unpooled_dd.save_to_disk(str(wt_unpooled_out)) - log(f"Saved WT unpooled -> {wt_unpooled_out}") - - - # ========================= - # SMILES unpooled paired (ESM target + PeptideCLM binder) + save - # ========================= - with section("SMILES unpooled paired embeddings + save"): - # reuse already-loaded smi_tok/smi_roformer from pooled section if still in scope; - # otherwise re-init here: - # smi_tok = SMILES_SPE_Tokenizer(TOKENIZER_VOCAB, TOKENIZER_SPLITS) - # smi_roformer = AutoModelForMaskedLM.from_pretrained(SMI_MODEL_NAME).roformer.to(DEVICE).eval() - - smi_unpooled_out = OUT_ROOT / "pair_wt_smiles_unpooled" - smi_unpooled_dd = DatasetDict({ - "train": build_smiles_unpooled_paired_dataset( - smi_train, smi_unpooled_out / "train", - wt_tok, wt_esm, - smi_tok, smi_roformer - ), - "val": build_smiles_unpooled_paired_dataset( - smi_val, smi_unpooled_out / "val", - wt_tok, wt_esm, - smi_tok, smi_roformer - ), - }) - smi_unpooled_dd.save_to_disk(str(smi_unpooled_out)) - log(f"Saved SMILES unpooled -> {smi_unpooled_out}") - - log(f"\n[DONE] All datasets saved under: {OUT_ROOT}") - - -if __name__ == "__main__": - main() diff --git a/training_classifiers/.ipynb_checkpoints/binding_training-checkpoint.py b/training_classifiers/.ipynb_checkpoints/binding_training-checkpoint.py deleted file mode 100644 index 3878674bd2a7b3abd93dda88168886f332334226..0000000000000000000000000000000000000000 --- a/training_classifiers/.ipynb_checkpoints/binding_training-checkpoint.py +++ /dev/null @@ -1,414 +0,0 @@ -import os, json -from pathlib import Path -import numpy as np -import torch -import torch.nn as nn -from torch.utils.data import DataLoader -import optuna -from datasets import load_from_disk, DatasetDict -from scipy.stats import spearmanr -from lightning.pytorch import seed_everything -seed_everything(1986) - -DEVICE = torch.device("cuda:0" if torch.cuda.is_available() else "cpu") - - -def safe_spearmanr(y_true: np.ndarray, y_pred: np.ndarray) -> float: - rho = spearmanr(y_true, y_pred).correlation - if rho is None or np.isnan(rho): - return 0.0 - return float(rho) - - -# ----------------------------- -# Affinity class thresholds (final spec) -# High >= 9 ; Moderate 7-9 ; Low < 7 -# 0=High, 1=Moderate, 2=Low -# ----------------------------- -def affinity_to_class_tensor(y: torch.Tensor) -> torch.Tensor: - high = y >= 9.0 - low = y < 7.0 - mid = ~(high | low) - cls = torch.zeros_like(y, dtype=torch.long) - cls[mid] = 1 - cls[low] = 2 - return cls - - -# ----------------------------- -# Load paired DatasetDict -# ----------------------------- -def load_split_paired(path: str): - dd = load_from_disk(path) - if not isinstance(dd, DatasetDict): - raise ValueError(f"Expected DatasetDict at {path}") - if "train" not in dd or "val" not in dd: - raise ValueError(f"DatasetDict missing train/val at {path}") - return dd["train"], dd["val"] - - -# ----------------------------- -# Collate: pooled paired -# ----------------------------- -def collate_pair_pooled(batch): - Pt = torch.tensor([x["target_embedding"] for x in batch], dtype=torch.float32) # (B,Ht) - Pb = torch.tensor([x["binder_embedding"] for x in batch], dtype=torch.float32) # (B,Hb) - y = torch.tensor([float(x["label"]) for x in batch], dtype=torch.float32) - return Pt, Pb, y - - -# ----------------------------- -# Collate: unpooled paired -# ----------------------------- -def collate_pair_unpooled(batch): - B = len(batch) - Ht = len(batch[0]["target_embedding"][0]) - Hb = len(batch[0]["binder_embedding"][0]) - Lt_max = max(int(x["target_length"]) for x in batch) - Lb_max = max(int(x["binder_length"]) for x in batch) - - Pt = torch.zeros(B, Lt_max, Ht, dtype=torch.float32) - Pb = torch.zeros(B, Lb_max, Hb, dtype=torch.float32) - Mt = torch.zeros(B, Lt_max, dtype=torch.bool) - Mb = torch.zeros(B, Lb_max, dtype=torch.bool) - y = torch.tensor([float(x["label"]) for x in batch], dtype=torch.float32) - - for i, x in enumerate(batch): - t = torch.tensor(x["target_embedding"], dtype=torch.float32) - b = torch.tensor(x["binder_embedding"], dtype=torch.float32) - lt, lb = t.shape[0], b.shape[0] - Pt[i, :lt] = t - Pb[i, :lb] = b - Mt[i, :lt] = torch.tensor(x["target_attention_mask"][:lt], dtype=torch.bool) - Mb[i, :lb] = torch.tensor(x["binder_attention_mask"][:lb], dtype=torch.bool) - - return Pt, Mt, Pb, Mb, y - - -# ----------------------------- -# Cross-attention models -# ----------------------------- -class CrossAttnPooled(nn.Module): - """ - pooled vectors -> treat as single-token sequences for cross attention - """ - def __init__(self, Ht, Hb, hidden=512, n_heads=8, n_layers=3, dropout=0.1): - super().__init__() - self.t_proj = nn.Sequential(nn.Linear(Ht, hidden), nn.LayerNorm(hidden)) - self.b_proj = nn.Sequential(nn.Linear(Hb, hidden), nn.LayerNorm(hidden)) - - self.layers = nn.ModuleList([]) - for _ in range(n_layers): - self.layers.append(nn.ModuleDict({ - "attn_tb": nn.MultiheadAttention(hidden, n_heads, dropout=dropout, batch_first=False), - "attn_bt": nn.MultiheadAttention(hidden, n_heads, dropout=dropout, batch_first=False), - "n1t": nn.LayerNorm(hidden), - "n2t": nn.LayerNorm(hidden), - "n1b": nn.LayerNorm(hidden), - "n2b": nn.LayerNorm(hidden), - "fft": nn.Sequential(nn.Linear(hidden, 4*hidden), nn.GELU(), nn.Dropout(dropout), nn.Linear(4*hidden, hidden)), - "ffb": nn.Sequential(nn.Linear(hidden, 4*hidden), nn.GELU(), nn.Dropout(dropout), nn.Linear(4*hidden, hidden)), - })) - - self.shared = nn.Sequential(nn.Linear(2*hidden, hidden), nn.GELU(), nn.Dropout(dropout)) - self.reg = nn.Linear(hidden, 1) - self.cls = nn.Linear(hidden, 3) - - def forward(self, t_vec, b_vec): - # (B,Ht),(B,Hb) - t = self.t_proj(t_vec).unsqueeze(0) # (1,B,H) - b = self.b_proj(b_vec).unsqueeze(0) # (1,B,H) - - for L in self.layers: - t_attn, _ = L["attn_tb"](t, b, b) - t = L["n1t"]((t + t_attn).transpose(0,1)).transpose(0,1) - t = L["n2t"]((t + L["fft"](t)).transpose(0,1)).transpose(0,1) - - b_attn, _ = L["attn_bt"](b, t, t) - b = L["n1b"]((b + b_attn).transpose(0,1)).transpose(0,1) - b = L["n2b"]((b + L["ffb"](b)).transpose(0,1)).transpose(0,1) - - t0 = t[0] - b0 = b[0] - z = torch.cat([t0, b0], dim=-1) - h = self.shared(z) - return self.reg(h).squeeze(-1), self.cls(h) - - -class CrossAttnUnpooled(nn.Module): - """ - token sequences with masks; alternating cross attention. - """ - def __init__(self, Ht, Hb, hidden=512, n_heads=8, n_layers=3, dropout=0.1): - super().__init__() - self.t_proj = nn.Sequential(nn.Linear(Ht, hidden), nn.LayerNorm(hidden)) - self.b_proj = nn.Sequential(nn.Linear(Hb, hidden), nn.LayerNorm(hidden)) - - self.layers = nn.ModuleList([]) - for _ in range(n_layers): - self.layers.append(nn.ModuleDict({ - "attn_tb": nn.MultiheadAttention(hidden, n_heads, dropout=dropout, batch_first=True), - "attn_bt": nn.MultiheadAttention(hidden, n_heads, dropout=dropout, batch_first=True), - "n1t": nn.LayerNorm(hidden), - "n2t": nn.LayerNorm(hidden), - "n1b": nn.LayerNorm(hidden), - "n2b": nn.LayerNorm(hidden), - "fft": nn.Sequential(nn.Linear(hidden, 4*hidden), nn.GELU(), nn.Dropout(dropout), nn.Linear(4*hidden, hidden)), - "ffb": nn.Sequential(nn.Linear(hidden, 4*hidden), nn.GELU(), nn.Dropout(dropout), nn.Linear(4*hidden, hidden)), - })) - - self.shared = nn.Sequential(nn.Linear(2*hidden, hidden), nn.GELU(), nn.Dropout(dropout)) - self.reg = nn.Linear(hidden, 1) - self.cls = nn.Linear(hidden, 3) - - def masked_mean(self, X, M): - Mf = M.unsqueeze(-1).float() - denom = Mf.sum(dim=1).clamp(min=1.0) - return (X * Mf).sum(dim=1) / denom - - def forward(self, T, Mt, B, Mb): - # T:(B,Lt,Ht), Mt:(B,Lt) ; B:(B,Lb,Hb), Mb:(B,Lb) - T = self.t_proj(T) - Bx = self.b_proj(B) - - kp_t = ~Mt # key_padding_mask True = pad - kp_b = ~Mb - - for L in self.layers: - # T attends to B - T_attn, _ = L["attn_tb"](T, Bx, Bx, key_padding_mask=kp_b) - T = L["n1t"](T + T_attn) - T = L["n2t"](T + L["fft"](T)) - - # B attends to T - B_attn, _ = L["attn_bt"](Bx, T, T, key_padding_mask=kp_t) - Bx = L["n1b"](Bx + B_attn) - Bx = L["n2b"](Bx + L["ffb"](Bx)) - - t_pool = self.masked_mean(T, Mt) - b_pool = self.masked_mean(Bx, Mb) - z = torch.cat([t_pool, b_pool], dim=-1) - h = self.shared(z) - return self.reg(h).squeeze(-1), self.cls(h) - - -# ----------------------------- -# Train/eval -# ----------------------------- -@torch.no_grad() -def eval_spearman_pooled(model, loader): - model.eval() - ys, ps = [], [] - for t, b, y in loader: - t = t.to(DEVICE, non_blocking=True) - b = b.to(DEVICE, non_blocking=True) - pred, _ = model(t, b) - ys.append(y.numpy()) - ps.append(pred.detach().cpu().numpy()) - return safe_spearmanr(np.concatenate(ys), np.concatenate(ps)) - -@torch.no_grad() -def eval_spearman_unpooled(model, loader): - model.eval() - ys, ps = [], [] - for T, Mt, B, Mb, y in loader: - T = T.to(DEVICE, non_blocking=True) - Mt = Mt.to(DEVICE, non_blocking=True) - B = B.to(DEVICE, non_blocking=True) - Mb = Mb.to(DEVICE, non_blocking=True) - pred, _ = model(T, Mt, B, Mb) - ys.append(y.numpy()) - ps.append(pred.detach().cpu().numpy()) - return safe_spearmanr(np.concatenate(ys), np.concatenate(ps)) - -def train_one_epoch_pooled(model, loader, opt, loss_reg, loss_cls, cls_w=1.0, clip=1.0): - model.train() - for t, b, y in loader: - t = t.to(DEVICE, non_blocking=True) - b = b.to(DEVICE, non_blocking=True) - y = y.to(DEVICE, non_blocking=True) - y_cls = affinity_to_class_tensor(y) - - opt.zero_grad(set_to_none=True) - pred, logits = model(t, b) - L = loss_reg(pred, y) + cls_w * loss_cls(logits, y_cls) - L.backward() - if clip is not None: - torch.nn.utils.clip_grad_norm_(model.parameters(), clip) - opt.step() - -def train_one_epoch_unpooled(model, loader, opt, loss_reg, loss_cls, cls_w=1.0, clip=1.0): - model.train() - for T, Mt, B, Mb, y in loader: - T = T.to(DEVICE, non_blocking=True) - Mt = Mt.to(DEVICE, non_blocking=True) - B = B.to(DEVICE, non_blocking=True) - Mb = Mb.to(DEVICE, non_blocking=True) - y = y.to(DEVICE, non_blocking=True) - y_cls = affinity_to_class_tensor(y) - - opt.zero_grad(set_to_none=True) - pred, logits = model(T, Mt, B, Mb) - L = loss_reg(pred, y) + cls_w * loss_cls(logits, y_cls) - L.backward() - if clip is not None: - torch.nn.utils.clip_grad_norm_(model.parameters(), clip) - opt.step() - - -# ----------------------------- -# Optuna objective -# ----------------------------- -def objective_crossattn(trial: optuna.Trial, mode: str, train_ds, val_ds) -> float: - lr = trial.suggest_float("lr", 1e-5, 3e-3, log=True) - wd = trial.suggest_float("weight_decay", 1e-10, 1e-2, log=True) - dropout = trial.suggest_float("dropout", 0.0, 0.4) - hidden = trial.suggest_categorical("hidden_dim", [256, 384, 512, 768]) - n_heads = trial.suggest_categorical("n_heads", [4, 8]) - n_layers = trial.suggest_int("n_layers", 1, 4) - cls_w = trial.suggest_float("cls_weight", 0.1, 2.0, log=True) - batch = trial.suggest_categorical("batch_size", [16, 32, 64, 128]) - - # infer dims from first row - if mode == "pooled": - Ht = len(train_ds[0]["target_embedding"]) - Hb = len(train_ds[0]["binder_embedding"]) - collate = collate_pair_pooled - model = CrossAttnPooled(Ht, Hb, hidden=hidden, n_heads=n_heads, n_layers=n_layers, dropout=dropout).to(DEVICE) - train_loader = DataLoader(train_ds, batch_size=batch, shuffle=True, num_workers=4, pin_memory=True, collate_fn=collate) - val_loader = DataLoader(val_ds, batch_size=batch, shuffle=False, num_workers=4, pin_memory=True, collate_fn=collate) - eval_fn = eval_spearman_pooled - train_fn = train_one_epoch_pooled - - else: - Ht = len(train_ds[0]["target_embedding"][0]) - Hb = len(train_ds[0]["binder_embedding"][0]) - collate = collate_pair_unpooled - model = CrossAttnUnpooled(Ht, Hb, hidden=hidden, n_heads=n_heads, n_layers=n_layers, dropout=dropout).to(DEVICE) - train_loader = DataLoader(train_ds, batch_size=batch, shuffle=True, num_workers=4, pin_memory=True, collate_fn=collate) - val_loader = DataLoader(val_ds, batch_size=batch, shuffle=False, num_workers=4, pin_memory=True, collate_fn=collate) - eval_fn = eval_spearman_unpooled - train_fn = train_one_epoch_unpooled - - opt = torch.optim.AdamW(model.parameters(), lr=lr, weight_decay=wd) - loss_reg = nn.MSELoss() - loss_cls = nn.CrossEntropyLoss() - - best = -1e9 - bad = 0 - patience = 10 - - for ep in range(1, 61): - train_fn(model, train_loader, opt, loss_reg, loss_cls, cls_w=cls_w) - rho = eval_fn(model, val_loader) - - trial.report(rho, ep) - if trial.should_prune(): - raise optuna.TrialPruned() - - if rho > best + 1e-6: - best = rho - bad = 0 - else: - bad += 1 - if bad >= patience: - break - - return float(best) - - -# ----------------------------- -# Run: optuna + refit best -# ----------------------------- -def run(dataset_path: str, out_dir: str, mode: str, n_trials: int = 50): - out_dir = Path(out_dir) - out_dir.mkdir(parents=True, exist_ok=True) - - train_ds, val_ds = load_split_paired(dataset_path) - print(f"[Data] Train={len(train_ds)} Val={len(val_ds)} | mode={mode}") - - study = optuna.create_study(direction="maximize", pruner=optuna.pruners.MedianPruner()) - study.optimize(lambda t: objective_crossattn(t, mode, train_ds, val_ds), n_trials=n_trials) - - study.trials_dataframe().to_csv(out_dir / "optuna_trials.csv", index=False) - best = study.best_trial - best_params = dict(best.params) - - # refit longer - lr = float(best_params["lr"]) - wd = float(best_params["weight_decay"]) - dropout = float(best_params["dropout"]) - hidden = int(best_params["hidden_dim"]) - n_heads = int(best_params["n_heads"]) - n_layers = int(best_params["n_layers"]) - cls_w = float(best_params["cls_weight"]) - batch = int(best_params["batch_size"]) - - loss_reg = nn.MSELoss() - loss_cls = nn.CrossEntropyLoss() - - if mode == "pooled": - Ht = len(train_ds[0]["target_embedding"]) - Hb = len(train_ds[0]["binder_embedding"]) - model = CrossAttnPooled(Ht, Hb, hidden=hidden, n_heads=n_heads, n_layers=n_layers, dropout=dropout).to(DEVICE) - collate = collate_pair_pooled - train_loader = DataLoader(train_ds, batch_size=batch, shuffle=True, num_workers=4, pin_memory=True, collate_fn=collate) - val_loader = DataLoader(val_ds, batch_size=batch, shuffle=False, num_workers=4, pin_memory=True, collate_fn=collate) - eval_fn = eval_spearman_pooled - train_fn = train_one_epoch_pooled - else: - Ht = len(train_ds[0]["target_embedding"][0]) - Hb = len(train_ds[0]["binder_embedding"][0]) - model = CrossAttnUnpooled(Ht, Hb, hidden=hidden, n_heads=n_heads, n_layers=n_layers, dropout=dropout).to(DEVICE) - collate = collate_pair_unpooled - train_loader = DataLoader(train_ds, batch_size=batch, shuffle=True, num_workers=4, pin_memory=True, collate_fn=collate) - val_loader = DataLoader(val_ds, batch_size=batch, shuffle=False, num_workers=4, pin_memory=True, collate_fn=collate) - eval_fn = eval_spearman_unpooled - train_fn = train_one_epoch_unpooled - - opt = torch.optim.AdamW(model.parameters(), lr=lr, weight_decay=wd) - - best_rho = -1e9 - bad = 0 - patience = 20 - best_state = None - - for ep in range(1, 201): - train_fn(model, train_loader, opt, loss_reg, loss_cls, cls_w=cls_w) - rho = eval_fn(model, val_loader) - - if rho > best_rho + 1e-6: - best_rho = rho - bad = 0 - best_state = {k: v.detach().cpu().clone() for k, v in model.state_dict().items()} - else: - bad += 1 - if bad >= patience: - break - - if best_state is not None: - model.load_state_dict(best_state) - - # save - torch.save({"mode": mode, "best_params": best_params, "state_dict": model.state_dict()}, out_dir / "best_model.pt") - with open(out_dir / "best_params.json", "w") as f: - json.dump(best_params, f, indent=2) - - print(f"[DONE] {out_dir} | best_optuna_rho={study.best_value:.4f} | refit_best_rho={best_rho:.4f}") - - -if __name__ == "__main__": - import argparse - ap = argparse.ArgumentParser() - ap.add_argument("--dataset_path", type=str, required=True, help="Paired DatasetDict path (pair_*)") - ap.add_argument("--mode", type=str, choices=["pooled", "unpooled"], required=True) - ap.add_argument("--out_dir", type=str, required=True) - ap.add_argument("--n_trials", type=int, default=50) - args = ap.parse_args() - - run( - dataset_path=args.dataset_path, - out_dir=args.out_dir, - mode=args.mode, - n_trials=args.n_trials, - ) diff --git a/training_classifiers/.ipynb_checkpoints/binding_wt-checkpoint.bash b/training_classifiers/.ipynb_checkpoints/binding_wt-checkpoint.bash deleted file mode 100644 index 61712f35dd37a3f9ae662f900bbd0e5200eecf88..0000000000000000000000000000000000000000 --- a/training_classifiers/.ipynb_checkpoints/binding_wt-checkpoint.bash +++ /dev/null @@ -1,31 +0,0 @@ -#!/bin/bash -#SBATCH --job-name=b-data -#SBATCH --partition=dgx-b200 -#SBATCH --gpus=1 -#SBATCH --cpus-per-task=10 -#SBATCH --mem=100G -#SBATCH --time=48:00:00 -#SBATCH --output=%x_%j.out - -HOME_LOC=/vast/projects/pranam/lab/yz927 -SCRIPT_LOC=$HOME_LOC/projects/Classifier_Weight/training_classifiers -DATA_LOC=$HOME_LOC/projects/Classifier_Weight/training_data_cleaned -OBJECTIVE='binding_affinity' -WT='smiles' #wt/smiles -STATUS='pooled' #pooled/unpooled -DATA_FILE="pair_wt_${WT}_${STATUS}" -LOG_LOC=$SCRIPT_LOC -DATE=$(date +%m_%d) -SPECIAL_PREFIX="binding_affinity_data_generation" - -# Create log directory if it doesn't exist -mkdir -p $LOG_LOC - -cd $SCRIPT_LOC -source /vast/projects/pranam/lab/shared/miniconda3/etc/profile.d/conda.sh -conda activate /vast/projects/pranam/lab/shared/miniconda3/envs/metal - -python -u binding_affinity_split.py > "${LOG_LOC}/${DATE}_${SPECIAL_PREFIX}.log" 2>&1 - -echo "Script completed at $(date)" -conda deactivate diff --git a/training_classifiers/.ipynb_checkpoints/finetune_boost-checkpoint.py b/training_classifiers/.ipynb_checkpoints/finetune_boost-checkpoint.py deleted file mode 100644 index 7e02e6ceb0cc7064159f00f7c29378db6528b464..0000000000000000000000000000000000000000 --- a/training_classifiers/.ipynb_checkpoints/finetune_boost-checkpoint.py +++ /dev/null @@ -1,508 +0,0 @@ -#!/usr/bin/env python3 -# finetune_xgb_halflife_cv_optuna.py - -import os -import json -import math -import hashlib -from dataclasses import dataclass -from typing import Dict, Any, Optional, Tuple, List - -import numpy as np -import pandas as pd -import optuna - -from sklearn.model_selection import KFold -from sklearn.metrics import mean_squared_error, mean_absolute_error, r2_score -from scipy.stats import spearmanr - -import torch -from transformers import AutoTokenizer, AutoModel - -import xgboost as xgb - - -# ----------------------------- -# Repro -# ----------------------------- -SEED = 1986 -np.random.seed(SEED) -torch.manual_seed(SEED) - - -# ----------------------------- -# Metrics (mirrors your stability script style) -# ----------------------------- -def safe_spearmanr(y_true: np.ndarray, y_pred: np.ndarray) -> float: - rho = spearmanr(y_true, y_pred).correlation - if rho is None or np.isnan(rho): - return 0.0 - return float(rho) - -def eval_regression(y_true: np.ndarray, y_pred: np.ndarray) -> Dict[str, float]: - rmse = float(np.sqrt(mean_squared_error(y_true, y_pred))) - mae = float(mean_absolute_error(y_true, y_pred)) - r2 = float(r2_score(y_true, y_pred)) - rho = float(safe_spearmanr(y_true, y_pred)) - return {"rmse": rmse, "mae": mae, "r2": r2, "spearman_rho": rho} - - -# ----------------------------- -# ESM-2 embeddings (cached) -# ----------------------------- -@dataclass -class ESMEmbedderConfig: - model_name: str = "facebook/esm2_t33_650M_UR50D" - batch_size: int = 8 - max_length: int = 1024 # truncate very long proteins - fp16: bool = True - -class ESM2Embedder: - """ - Mean-pooled last hidden state (excluding special tokens) -> (H,) per sequence. - """ - def __init__(self, cfg: ESMEmbedderConfig, device: str = "cuda"): - self.cfg = cfg - self.device = device if (device == "cuda" and torch.cuda.is_available()) else "cpu" - self.tokenizer = AutoTokenizer.from_pretrained(cfg.model_name, do_lower_case=False) - self.model = AutoModel.from_pretrained(cfg.model_name) - self.model.eval() - self.model.to(self.device) - - # Turn off gradients - for p in self.model.parameters(): - p.requires_grad = False - - @torch.inference_mode() - def embed(self, seqs: List[str]) -> np.ndarray: - out = [] - bs = self.cfg.batch_size - - use_amp = (self.cfg.fp16 and self.device == "cuda") - autocast = torch.cuda.amp.autocast if use_amp else torch.cpu.amp.autocast # safe fallback - - for i in range(0, len(seqs), bs): - batch = [s.strip().upper() for s in seqs[i:i+bs]] - toks = self.tokenizer( - batch, - return_tensors="pt", - padding=True, - truncation=True, - max_length=self.cfg.max_length, - add_special_tokens=True, - ) - toks = {k: v.to(self.device) for k, v in toks.items()} - attn = toks["attention_mask"] # (B, L) - - with autocast(enabled=use_amp): - h = self.model(**toks).last_hidden_state # (B, L, H) - - # mask out special tokens: first token is ; last non-pad token is usually - mask = attn.clone() - mask[:, 0] = 0 - lengths = attn.sum(dim=1) # includes special tokens - # zero out last real token position per sequence - eos_pos = (lengths - 1).clamp(min=0) - mask[torch.arange(mask.size(0), device=mask.device), eos_pos] = 0 - - denom = mask.sum(dim=1).clamp(min=1).unsqueeze(-1) # (B,1) - pooled = (h * mask.unsqueeze(-1)).sum(dim=1) / denom # (B,H) - out.append(pooled.float().detach().cpu().numpy()) - - return np.concatenate(out, axis=0).astype(np.float32) - - -def dataset_fingerprint(seqs: List[str], y: np.ndarray, extra: str = "") -> str: - h = hashlib.sha256() - for s in seqs: - h.update(s.encode("utf-8")) - h.update(b"\n") - h.update(np.asarray(y, dtype=np.float32).tobytes()) - h.update(extra.encode("utf-8")) - return h.hexdigest()[:16] - - -def load_or_compute_embeddings( - df: pd.DataFrame, - out_dir: str, - embed_cfg: ESMEmbedderConfig, - device: str, -) -> Tuple[np.ndarray, np.ndarray, np.ndarray]: - os.makedirs(out_dir, exist_ok=True) - - seqs = df["sequence"].astype(str).tolist() - y = df["half_life_hours"].astype(float).to_numpy(dtype=np.float32) - - fp = dataset_fingerprint(seqs, y, extra=f"{embed_cfg.model_name}|{embed_cfg.max_length}") - emb_path = os.path.join(out_dir, f"esm2_embeddings_{fp}.npy") - meta_path = os.path.join(out_dir, f"esm2_embeddings_{fp}.json") - - if os.path.exists(emb_path) and os.path.exists(meta_path): - X = np.load(emb_path).astype(np.float32) - return X, y, np.asarray(seqs) - - embedder = ESM2Embedder(embed_cfg, device=device) - X = embedder.embed(seqs) # (N,H) - - np.save(emb_path, X) - with open(meta_path, "w") as f: - json.dump( - { - "fingerprint": fp, - "model_name": embed_cfg.model_name, - "max_length": embed_cfg.max_length, - "n": len(seqs), - "dim": int(X.shape[1]), - }, - f, - indent=2, - ) - return X, y, np.asarray(seqs) - - -# ----------------------------- -# XGBoost training (supports "finetune" via xgb_model) -# ----------------------------- -def train_xgb_reg( - X_train: np.ndarray, - y_train: np.ndarray, - X_val: np.ndarray, - y_val: np.ndarray, - params: Dict[str, Any], - base_model_json: Optional[str] = None, -) -> Tuple[xgb.Booster, np.ndarray, np.ndarray, int]: - dtrain = xgb.DMatrix(X_train, label=y_train) - dval = xgb.DMatrix(X_val, label=y_val) - - num_boost_round = int(params.pop("num_boost_round")) - early_stopping_rounds = int(params.pop("early_stopping_rounds")) - - # Important: load a fresh base model each fold (avoid leakage) - xgb_model = None - if base_model_json is not None: - booster0 = xgb.Booster() - booster0.load_model(base_model_json) - xgb_model = booster0 - - booster = xgb.train( - params=params, - dtrain=dtrain, - num_boost_round=num_boost_round, - evals=[(dval, "val")], - early_stopping_rounds=early_stopping_rounds, - verbose_eval=False, - xgb_model=xgb_model, # <-- "finetune": continue boosting from base model - ) - - p_train = booster.predict(dtrain) - p_val = booster.predict(dval) - best_iter = int(getattr(booster, "best_iteration", num_boost_round - 1)) - return booster, p_train, p_val, best_iter - - -# ----------------------------- -# Optuna objective: 5-fold mean Spearman rho -# ----------------------------- -def make_cv_objective( - X: np.ndarray, - y: np.ndarray, - n_splits: int, - device: str, - base_model_json: Optional[str], - target_transform: str, -): - kf = KFold(n_splits=n_splits, shuffle=True, random_state=SEED) - - # Optional target transform (sometimes helps with heavy-tailed half-life) - if target_transform == "log1p": - y_used = np.log1p(np.clip(y, a_min=0.0, a_max=None)).astype(np.float32) - elif target_transform == "none": - y_used = y.astype(np.float32) - else: - raise ValueError(f"Unknown target_transform: {target_transform}") - - def objective(trial: optuna.Trial) -> float: - # Hyperparam ranges patterned after your stability script :contentReference[oaicite:1]{index=1} - params = { - "objective": "reg:squarederror", - "eval_metric": "rmse", - - "lambda": trial.suggest_float("lambda", 1e-10, 100.0, log=True), - "alpha": trial.suggest_float("alpha", 1e-10, 100.0, log=True), - "gamma": trial.suggest_float("gamma", 0.0, 10.0), - - "max_depth": trial.suggest_int("max_depth", 2, 12), - "min_child_weight": trial.suggest_float("min_child_weight", 1e-3, 200.0, log=True), - "subsample": trial.suggest_float("subsample", 0.5, 1.0), - "colsample_bytree": trial.suggest_float("colsample_bytree", 0.3, 1.0), - - "learning_rate": trial.suggest_float("learning_rate", 1e-3, 0.2, log=True), - - "tree_method": "hist", - "device": "cuda" if (device == "cuda" and torch.cuda.is_available()) else "cpu", - } - params["num_boost_round"] = trial.suggest_int("num_boost_round", 30, 1500) - params["early_stopping_rounds"] = trial.suggest_int("early_stopping_rounds", 10, 150) - - fold_metrics = [] - fold_best_iters = [] - - for fold, (tr_idx, va_idx) in enumerate(kf.split(X), start=1): - Xtr, ytr = X[tr_idx], y_used[tr_idx] - Xva, yva = X[va_idx], y_used[va_idx] - - _, _, p_va, best_iter = train_xgb_reg( - Xtr, ytr, Xva, yva, params.copy(), - base_model_json=base_model_json, - ) - - m = eval_regression(yva, p_va) - fold_metrics.append(m) - fold_best_iters.append(best_iter) - - mean_rho = float(np.mean([m["spearman_rho"] for m in fold_metrics])) - mean_rmse = float(np.mean([m["rmse"] for m in fold_metrics])) - mean_mae = float(np.mean([m["mae"] for m in fold_metrics])) - mean_r2 = float(np.mean([m["r2"] for m in fold_metrics])) - mean_best_iter = float(np.mean(fold_best_iters)) - - trial.set_user_attr("cv_spearman_rho", mean_rho) - trial.set_user_attr("cv_rmse", mean_rmse) - trial.set_user_attr("cv_mae", mean_mae) - trial.set_user_attr("cv_r2", mean_r2) - trial.set_user_attr("cv_mean_best_iter", mean_best_iter) - - # maximize Spearman rho (same as your stability workflow :contentReference[oaicite:2]{index=2}) - return mean_rho - - return objective - - -def refit_and_save( - X: np.ndarray, - y: np.ndarray, - seqs: np.ndarray, - out_dir: str, - best_params: Dict[str, Any], - n_splits: int, - device: str, - base_model_json: Optional[str], - target_transform: str, -): - os.makedirs(out_dir, exist_ok=True) - - # Transform target consistently - if target_transform == "log1p": - y_used = np.log1p(np.clip(y, a_min=0.0, a_max=None)).astype(np.float32) - else: - y_used = y.astype(np.float32) - - kf = KFold(n_splits=n_splits, shuffle=True, random_state=SEED) - - # 1) get OOF preds + average best_iteration - oof_pred = np.zeros_like(y_used, dtype=np.float32) - best_iters = [] - fold_rows = [] - - for fold, (tr_idx, va_idx) in enumerate(kf.split(X), start=1): - Xtr, ytr = X[tr_idx], y_used[tr_idx] - Xva, yva = X[va_idx], y_used[va_idx] - - _, _, p_va, best_iter = train_xgb_reg( - Xtr, ytr, Xva, yva, best_params.copy(), - base_model_json=base_model_json, - ) - oof_pred[va_idx] = p_va.astype(np.float32) - best_iters.append(best_iter) - - m = eval_regression(yva, p_va) - fold_rows.append({"fold": fold, **m, "best_iter": int(best_iter)}) - - fold_df = pd.DataFrame(fold_rows) - fold_df.to_csv(os.path.join(out_dir, "cv_fold_metrics.csv"), index=False) - - cv_metrics = eval_regression(y_used, oof_pred) - with open(os.path.join(out_dir, "cv_oof_summary.json"), "w") as f: - json.dump(cv_metrics, f, indent=2) - - oof_df = pd.DataFrame({ - "sequence": seqs, - "y_true_used": y_used.astype(float), - "y_pred_oof": oof_pred.astype(float), - "residual": (y_used - oof_pred).astype(float), - }) - oof_df.to_csv(os.path.join(out_dir, "cv_oof_predictions.csv"), index=False) - - mean_best_iter = int(round(float(np.mean(best_iters)))) - final_rounds = max(mean_best_iter + 1, 10) - - # 2) train final model on ALL data (no early stopping here; use final_rounds) - dtrain_all = xgb.DMatrix(X, label=y_used) - - xgb_model = None - if base_model_json is not None: - booster0 = xgb.Booster() - booster0.load_model(base_model_json) - xgb_model = booster0 - - final_params = best_params.copy() - final_params.pop("early_stopping_rounds", None) - final_params["device"] = "cuda" if (device == "cuda" and torch.cuda.is_available()) else "cpu" - - booster = xgb.train( - params=final_params, - dtrain=dtrain_all, - num_boost_round=int(final_params.pop("num_boost_round", final_rounds)), - evals=[], - verbose_eval=False, - xgb_model=xgb_model, - ) - - model_path = os.path.join(out_dir, "best_model_finetuned.json") - booster.save_model(model_path) - - with open(os.path.join(out_dir, "final_training_notes.json"), "w") as f: - json.dump( - { - "target_transform": target_transform, - "final_rounds_used": int(final_rounds), - "cv_oof_metrics_on_used_target": cv_metrics, - "model_path": model_path, - }, - f, - indent=2, - ) - - print("=" * 72) - print("[Final] CV OOF metrics (on transformed target if enabled):") - print(json.dumps(cv_metrics, indent=2)) - print(f"[Final] Saved finetuned model -> {model_path}") - print("=" * 72) - - -def main(): - import argparse - - parser = argparse.ArgumentParser() - parser.add_argument("--csv_path", type=str, default="/scratch/pranamlab/tong/data/halflife/wt_halflife_merged_dedup.csv") - parser.add_argument("--out_dir", type=str, default="/scratch/pranamlab/tong/PeptiVerse/src/halflife/finetune_stability_xgb") - - # If provided, we will "finetune" by continuing boosting from this model - parser.add_argument("--base_model_json", type=str, default='/scratch/pranamlab/tong/PeptiVerse/src/stability/xgboost/best_model.json', help="Path to an existing XGBoost .json model to continue training from") - - # ESM embedding config - parser.add_argument("--esm_model", type=str, default="facebook/esm2_t33_650M_UR50D") - parser.add_argument("--esm_batch_size", type=int, default=8) - parser.add_argument("--esm_max_length", type=int, default=1024) - parser.add_argument("--no_fp16", action="store_true") - - # Training config - parser.add_argument("--n_trials", type=int, default=200) - parser.add_argument("--n_splits", type=int, default=5) - parser.add_argument("--device", type=str, default="cuda", choices=["cuda", "cpu"]) - parser.add_argument("--target_transform", type=str, default="none", choices=["none", "log1p"]) - - args = parser.parse_args() - os.makedirs(args.out_dir, exist_ok=True) - - # Load data - df = pd.read_csv(args.csv_path) - if "sequence" not in df.columns or "half_life_hours" not in df.columns: - raise ValueError("CSV must contain columns: sequence, half_life_hours") - - df = df.dropna(subset=["sequence", "half_life_hours"]).copy() - df["sequence"] = df["sequence"].astype(str).str.strip() - df = df[df["sequence"].str.len() > 0] - df = df.drop_duplicates(subset=["sequence"], keep="first").reset_index(drop=True) - - print(f"[Data] N={len(df)} from {args.csv_path}") - - # Embeddings (cached) - embed_cfg = ESMEmbedderConfig( - model_name=args.esm_model, - batch_size=args.esm_batch_size, - max_length=args.esm_max_length, - fp16=(not args.no_fp16), - ) - X, y, seqs = load_or_compute_embeddings(df, args.out_dir, embed_cfg, device=args.device) - print(f"[Embeddings] X={X.shape} (float32)") - - # Optuna study - sampler = optuna.samplers.TPESampler(seed=SEED) - study = optuna.create_study( - direction="maximize", # like your stability script :contentReference[oaicite:3]{index=3} - sampler=sampler, - pruner=optuna.pruners.MedianPruner(), - ) - - objective = make_cv_objective( - X=X, - y=y, - n_splits=args.n_splits, - device=args.device, - base_model_json=args.base_model_json, - target_transform=args.target_transform, - ) - study.optimize(objective, n_trials=args.n_trials) - - # Save trials - trials_df = study.trials_dataframe() - trials_df.to_csv(os.path.join(args.out_dir, "study_trials.csv"), index=False) - - best = study.best_trial - best_params = dict(best.params) - - # Build full param dict for refit - best_xgb_params = { - "objective": "reg:squarederror", - "eval_metric": "rmse", - "lambda": best_params["lambda"], - "alpha": best_params["alpha"], - "gamma": best_params["gamma"], - "max_depth": best_params["max_depth"], - "min_child_weight": best_params["min_child_weight"], - "subsample": best_params["subsample"], - "colsample_bytree": best_params["colsample_bytree"], - "learning_rate": best_params["learning_rate"], - "tree_method": "hist", - "device": "cuda" if (args.device == "cuda" and torch.cuda.is_available()) else "cpu", - "num_boost_round": best_params["num_boost_round"], - "early_stopping_rounds": best_params["early_stopping_rounds"], - } - - # Summary - summary = { - "best_trial_number": int(best.number), - "best_value_cv_spearman_rho": float(best.value), - "best_user_attrs": best.user_attrs, - "best_params": best_params, - "best_xgb_params_full": best_xgb_params, - "base_model_json": args.base_model_json, - "target_transform": args.target_transform, - "esm_model": args.esm_model, - "esm_max_length": args.esm_max_length, - } - with open(os.path.join(args.out_dir, "optimization_summary.json"), "w") as f: - json.dump(summary, f, indent=2) - - print("=" * 72) - print("[Optuna] Best CV Spearman rho:", float(best.value)) - print("[Optuna] Best params:\n", json.dumps(best_params, indent=2)) - print("=" * 72) - - # Refit + save final finetuned model + OOF predictions - refit_and_save( - X=X, - y=y, - seqs=seqs, - out_dir=args.out_dir, - best_params=best_xgb_params, - n_splits=args.n_splits, - device=args.device, - base_model_json=args.base_model_json, - target_transform=args.target_transform, - ) - - -if __name__ == "__main__": - main() diff --git a/training_classifiers/.ipynb_checkpoints/generate_binding_val-checkpoint.py b/training_classifiers/.ipynb_checkpoints/generate_binding_val-checkpoint.py deleted file mode 100644 index 974f86a70b6e608fbc5cc11619a498fde0b5c86e..0000000000000000000000000000000000000000 --- a/training_classifiers/.ipynb_checkpoints/generate_binding_val-checkpoint.py +++ /dev/null @@ -1,309 +0,0 @@ -#!/usr/bin/env python3 -# export_val_preds_csv.py - -import argparse -from pathlib import Path -import numpy as np -import torch -import torch.nn as nn -from torch.utils.data import DataLoader -from datasets import load_from_disk, DatasetDict - -# ----------------------------- -# Repro / device -# ----------------------------- -def seed_all(seed=1986): - import random - random.seed(seed) - np.random.seed(seed) - torch.manual_seed(seed) - torch.cuda.manual_seed_all(seed) - -seed_all(1986) -DEVICE = torch.device("cuda:0" if torch.cuda.is_available() else "cpu") - - -# ----------------------------- -# Load paired DatasetDict -# ----------------------------- -def load_split_paired(path: str): - dd = load_from_disk(path) - if not isinstance(dd, DatasetDict): - raise ValueError(f"Expected DatasetDict at {path}") - if "train" not in dd or "val" not in dd: - raise ValueError(f"DatasetDict missing train/val at {path}") - return dd["train"], dd["val"] - - -# ----------------------------- -# Collate fns (same as yours) -# ----------------------------- -def collate_pair_pooled(batch): - Pt = torch.tensor([x["target_embedding"] for x in batch], dtype=torch.float32) - Pb = torch.tensor([x["binder_embedding"] for x in batch], dtype=torch.float32) - y = torch.tensor([float(x["label"]) for x in batch], dtype=torch.float32) - return Pt, Pb, y - -def collate_pair_unpooled(batch): - B = len(batch) - Ht = len(batch[0]["target_embedding"][0]) - Hb = len(batch[0]["binder_embedding"][0]) - Lt_max = max(int(x["target_length"]) for x in batch) - Lb_max = max(int(x["binder_length"]) for x in batch) - - Pt = torch.zeros(B, Lt_max, Ht, dtype=torch.float32) - Pb = torch.zeros(B, Lb_max, Hb, dtype=torch.float32) - Mt = torch.zeros(B, Lt_max, dtype=torch.bool) - Mb = torch.zeros(B, Lb_max, dtype=torch.bool) - y = torch.tensor([float(x["label"]) for x in batch], dtype=torch.float32) - - for i, x in enumerate(batch): - t = torch.tensor(x["target_embedding"], dtype=torch.float32) - b = torch.tensor(x["binder_embedding"], dtype=torch.float32) - lt, lb = t.shape[0], b.shape[0] - Pt[i, :lt] = t - Pb[i, :lb] = b - Mt[i, :lt] = torch.tensor(x["target_attention_mask"][:lt], dtype=torch.bool) - Mb[i, :lb] = torch.tensor(x["binder_attention_mask"][:lb], dtype=torch.bool) - - return Pt, Mt, Pb, Mb, y - - -# ----------------------------- -# Models (same as yours) -# ----------------------------- -class CrossAttnPooled(nn.Module): - def __init__(self, Ht, Hb, hidden=512, n_heads=8, n_layers=3, dropout=0.1): - super().__init__() - self.t_proj = nn.Sequential(nn.Linear(Ht, hidden), nn.LayerNorm(hidden)) - self.b_proj = nn.Sequential(nn.Linear(Hb, hidden), nn.LayerNorm(hidden)) - - self.layers = nn.ModuleList([]) - for _ in range(n_layers): - self.layers.append(nn.ModuleDict({ - "attn_tb": nn.MultiheadAttention(hidden, n_heads, dropout=dropout, batch_first=False), - "attn_bt": nn.MultiheadAttention(hidden, n_heads, dropout=dropout, batch_first=False), - "n1t": nn.LayerNorm(hidden), - "n2t": nn.LayerNorm(hidden), - "n1b": nn.LayerNorm(hidden), - "n2b": nn.LayerNorm(hidden), - "fft": nn.Sequential(nn.Linear(hidden, 4*hidden), nn.GELU(), nn.Dropout(dropout), nn.Linear(4*hidden, hidden)), - "ffb": nn.Sequential(nn.Linear(hidden, 4*hidden), nn.GELU(), nn.Dropout(dropout), nn.Linear(4*hidden, hidden)), - })) - - self.shared = nn.Sequential(nn.Linear(2*hidden, hidden), nn.GELU(), nn.Dropout(dropout)) - self.reg = nn.Linear(hidden, 1) - self.cls = nn.Linear(hidden, 3) - - def forward(self, t_vec, b_vec): - t = self.t_proj(t_vec).unsqueeze(0) # (1,B,H) - b = self.b_proj(b_vec).unsqueeze(0) # (1,B,H) - - for L in self.layers: - t_attn, _ = L["attn_tb"](t, b, b) - t = L["n1t"]((t + t_attn).transpose(0,1)).transpose(0,1) - t = L["n2t"]((t + L["fft"](t)).transpose(0,1)).transpose(0,1) - - b_attn, _ = L["attn_bt"](b, t, t) - b = L["n1b"]((b + b_attn).transpose(0,1)).transpose(0,1) - b = L["n2b"]((b + L["ffb"](b)).transpose(0,1)).transpose(0,1) - - z = torch.cat([t[0], b[0]], dim=-1) - h = self.shared(z) - return self.reg(h).squeeze(-1), self.cls(h) - - -class CrossAttnUnpooled(nn.Module): - def __init__(self, Ht, Hb, hidden=512, n_heads=8, n_layers=3, dropout=0.1): - super().__init__() - self.t_proj = nn.Sequential(nn.Linear(Ht, hidden), nn.LayerNorm(hidden)) - self.b_proj = nn.Sequential(nn.Linear(Hb, hidden), nn.LayerNorm(hidden)) - - self.layers = nn.ModuleList([]) - for _ in range(n_layers): - self.layers.append(nn.ModuleDict({ - "attn_tb": nn.MultiheadAttention(hidden, n_heads, dropout=dropout, batch_first=True), - "attn_bt": nn.MultiheadAttention(hidden, n_heads, dropout=dropout, batch_first=True), - "n1t": nn.LayerNorm(hidden), - "n2t": nn.LayerNorm(hidden), - "n1b": nn.LayerNorm(hidden), - "n2b": nn.LayerNorm(hidden), - "fft": nn.Sequential(nn.Linear(hidden, 4*hidden), nn.GELU(), nn.Dropout(dropout), nn.Linear(4*hidden, hidden)), - "ffb": nn.Sequential(nn.Linear(hidden, 4*hidden), nn.GELU(), nn.Dropout(dropout), nn.Linear(4*hidden, hidden)), - })) - - self.shared = nn.Sequential(nn.Linear(2*hidden, hidden), nn.GELU(), nn.Dropout(dropout)) - self.reg = nn.Linear(hidden, 1) - self.cls = nn.Linear(hidden, 3) - - def masked_mean(self, X, M): - Mf = M.unsqueeze(-1).float() - denom = Mf.sum(dim=1).clamp(min=1.0) - return (X * Mf).sum(dim=1) / denom - - def forward(self, T, Mt, B, Mb): - T = self.t_proj(T) - Bx = self.b_proj(B) - - kp_t = ~Mt - kp_b = ~Mb - - for L in self.layers: - T_attn, _ = L["attn_tb"](T, Bx, Bx, key_padding_mask=kp_b) - T = L["n1t"](T + T_attn) - T = L["n2t"](T + L["fft"](T)) - - B_attn, _ = L["attn_bt"](Bx, T, T, key_padding_mask=kp_t) - Bx = L["n1b"](Bx + B_attn) - Bx = L["n2b"](Bx + L["ffb"](Bx)) - - t_pool = self.masked_mean(T, Mt) - b_pool = self.masked_mean(Bx, Mb) - z = torch.cat([t_pool, b_pool], dim=-1) - h = self.shared(z) - return self.reg(h).squeeze(-1), self.cls(h) - - -# ----------------------------- -# Helpers -# ----------------------------- -def softmax_np(logits: np.ndarray) -> np.ndarray: - x = logits - logits.max(axis=1, keepdims=True) - ex = np.exp(x) - return ex / ex.sum(axis=1, keepdims=True) - -def expected_score_from_probs(probs: np.ndarray, class_centers=(9.5, 8.0, 6.0)) -> np.ndarray: - centers = np.asarray(class_centers, dtype=np.float32)[None, :] # (1,3) - return (probs * centers).sum(axis=1) - -def load_checkpoint(ckpt_path: str, mode: str, train_ds): - ckpt = torch.load(ckpt_path, map_location="cpu") - params = ckpt.get("best_params", {}) - - hidden = int(params.get("hidden_dim", 512)) - n_heads = int(params.get("n_heads", 8)) - n_layers = int(params.get("n_layers", 3)) - dropout = float(params.get("dropout", 0.1)) - - if mode == "pooled": - Ht = len(train_ds[0]["target_embedding"]) - Hb = len(train_ds[0]["binder_embedding"]) - model = CrossAttnPooled(Ht, Hb, hidden=hidden, n_heads=n_heads, n_layers=n_layers, dropout=dropout) - else: - Ht = len(train_ds[0]["target_embedding"][0]) - Hb = len(train_ds[0]["binder_embedding"][0]) - model = CrossAttnUnpooled(Ht, Hb, hidden=hidden, n_heads=n_heads, n_layers=n_layers, dropout=dropout) - - model.load_state_dict(ckpt["state_dict"], strict=True) - model.to(DEVICE).eval() - return model - - -@torch.no_grad() -def export_val_preds_csv(dataset_path: str, ckpt_path: str, mode: str, - out_csv: str, batch_size: int, num_workers: int, - class_centers=(9.5, 8.0, 6.0)): - train_ds, val_ds = load_split_paired(dataset_path) - model = load_checkpoint(ckpt_path, mode, train_ds) - - if mode == "pooled": - loader = DataLoader(val_ds, batch_size=batch_size, shuffle=False, - num_workers=num_workers, pin_memory=True, - collate_fn=collate_pair_pooled) - y_all, pred_reg_all, logits_all = [], [], [] - for t, b, y in loader: - t = t.to(DEVICE, non_blocking=True) - b = b.to(DEVICE, non_blocking=True) - pred_reg, logits = model(t, b) - y_all.append(y.numpy()) - pred_reg_all.append(pred_reg.detach().cpu().numpy()) - logits_all.append(logits.detach().cpu().numpy()) - - else: - loader = DataLoader(val_ds, batch_size=batch_size, shuffle=False, - num_workers=num_workers, pin_memory=True, - collate_fn=collate_pair_unpooled) - y_all, pred_reg_all, logits_all = [], [], [] - for T, Mt, B, Mb, y in loader: - T = T.to(DEVICE, non_blocking=True) - Mt = Mt.to(DEVICE, non_blocking=True) - B = B.to(DEVICE, non_blocking=True) - Mb = Mb.to(DEVICE, non_blocking=True) - pred_reg, logits = model(T, Mt, B, Mb) - y_all.append(y.numpy()) - pred_reg_all.append(pred_reg.detach().cpu().numpy()) - logits_all.append(logits.detach().cpu().numpy()) - - y_true = np.concatenate(y_all) - y_pred_reg = np.concatenate(pred_reg_all) - logits = np.concatenate(logits_all) - - probs = softmax_np(logits) # (N,3) - y_pred_cls_score = expected_score_from_probs(probs, class_centers=class_centers) - - # Build CSV rows - out = Path(out_csv) - out.parent.mkdir(parents=True, exist_ok=True) - - header = [ - "split", "mode", - "y_true", - "y_pred_reg", - "p_high", "p_moderate", "p_low", - "y_pred_cls_score", - "center_high", "center_moderate", "center_low", - ] - - centers = list(class_centers) - rows = np.column_stack([ - y_true, - y_pred_reg, - probs[:, 0], probs[:, 1], probs[:, 2], - y_pred_cls_score, - np.full_like(y_true, centers[0], dtype=np.float32), - np.full_like(y_true, centers[1], dtype=np.float32), - np.full_like(y_true, centers[2], dtype=np.float32), - ]) - - with out.open("w") as f: - f.write(",".join(header) + "\n") - for i in range(rows.shape[0]): - f.write( - "val," + mode + "," + - ",".join(f"{rows[i, j]:.8f}" for j in range(rows.shape[1])) + - "\n" - ) - - print(f"[Data] Val N={len(y_true)} | mode={mode}") - print(f"[Saved] {out}") - - -def main(): - ap = argparse.ArgumentParser() - ap.add_argument("--dataset_path", required=True, help="Paired DatasetDict path (pair_*)") - ap.add_argument("--ckpt", required=True, help="Path to best_model.pt") - ap.add_argument("--mode", choices=["pooled", "unpooled"], required=True) - ap.add_argument("--out_csv", required=True) - ap.add_argument("--batch_size", type=int, default=128) - ap.add_argument("--num_workers", type=int, default=4) - - # Optional: choose class-centers for expected-score conversion - ap.add_argument("--center_high", type=float, default=9.5) - ap.add_argument("--center_moderate", type=float, default=8.0) - ap.add_argument("--center_low", type=float, default=6.0) - - args = ap.parse_args() - - export_val_preds_csv( - dataset_path=args.dataset_path, - ckpt_path=args.ckpt, - mode=args.mode, - out_csv=args.out_csv, - batch_size=args.batch_size, - num_workers=args.num_workers, - class_centers=(args.center_high, args.center_moderate, args.center_low), - ) - - -if __name__ == "__main__": - main() diff --git a/training_classifiers/.ipynb_checkpoints/peptiverse_filelist-checkpoint.txt b/training_classifiers/.ipynb_checkpoints/peptiverse_filelist-checkpoint.txt deleted file mode 100644 index bd5adef3b52bcbc28e2c32386e1f78a3147b2343..0000000000000000000000000000000000000000 --- a/training_classifiers/.ipynb_checkpoints/peptiverse_filelist-checkpoint.txt +++ /dev/null @@ -1,234 +0,0 @@ -./hemolysis/cnn_smiles/optimization_summary.txt -./hemolysis/cnn_smiles/pr_curve.png -./hemolysis/cnn_smiles/roc_curve.png -./hemolysis/cnn_smiles/study_trials.csv -./hemolysis/cnn_smiles/train_predictions.csv -./hemolysis/cnn_smiles/val_predictions.csv -./hemolysis/cnn_wt/optimization_summary.txt -./hemolysis/cnn_wt/pr_curve.png -./hemolysis/cnn_wt/roc_curve.png -./hemolysis/cnn_wt/study_trials.csv -./hemolysis/cnn_wt/train_predictions.csv -./hemolysis/cnn_wt/val_predictions.csv -./hemolysis/enet_gpu/optimization_summary.txt -./hemolysis/enet_gpu/pr_curve.png -./hemolysis/enet_gpu/roc_curve.png -./hemolysis/enet_gpu/study_trials.csv -./hemolysis/enet_gpu/train_predictions.csv -./hemolysis/enet_gpu/val_predictions.csv -./hemolysis/enet_gpu_smiles/optimization_summary.txt -./hemolysis/enet_gpu_smiles/pr_curve.png -./hemolysis/enet_gpu_smiles/roc_curve.png -./hemolysis/enet_gpu_smiles/study_trials.csv -./hemolysis/enet_gpu_smiles/train_predictions.csv -./hemolysis/enet_gpu_smiles/val_predictions.csv -./hemolysis/enet_gpu_wt/optimization_summary.txt -./hemolysis/enet_gpu_wt/pr_curve.png -./hemolysis/enet_gpu_wt/roc_curve.png -./hemolysis/enet_gpu_wt/study_trials.csv -./hemolysis/enet_gpu_wt/train_predictions.csv -./hemolysis/enet_gpu_wt/val_predictions.csv -./hemolysis/mlp_smiles/optimization_summary.txt -./hemolysis/mlp_smiles/pr_curve.png -./hemolysis/mlp_smiles/roc_curve.png -./hemolysis/mlp_smiles/study_trials.csv -./hemolysis/mlp_smiles/train_predictions.csv -./hemolysis/mlp_smiles/val_predictions.csv -./hemolysis/mlp_wt/optimization_summary.txt -./hemolysis/mlp_wt/pr_curve.png -./hemolysis/mlp_wt/roc_curve.png -./hemolysis/mlp_wt/study_trials.csv -./hemolysis/mlp_wt/train_predictions.csv -./hemolysis/mlp_wt/val_predictions.csv -./hemolysis/svm_gpu_wt/optimization_summary.txt -./hemolysis/svm_gpu_wt/pr_curve.png -./hemolysis/svm_gpu_wt/roc_curve.png -./hemolysis/svm_gpu_wt/study_trials.csv -./hemolysis/svm_gpu_wt/train_predictions.csv -./hemolysis/svm_gpu_wt/val_predictions.csv -./hemolysis/transformer_smiles/optimization_summary.txt -./hemolysis/transformer_smiles/pr_curve.png -./hemolysis/transformer_smiles/roc_curve.png -./hemolysis/transformer_smiles/study_trials.csv -./hemolysis/transformer_smiles/train_predictions.csv -./hemolysis/transformer_smiles/val_predictions.csv -./hemolysis/transformer_wt/optimization_summary.txt -./hemolysis/transformer_wt/pr_curve.png -./hemolysis/transformer_wt/roc_curve.png -./hemolysis/transformer_wt/study_trials.csv -./hemolysis/transformer_wt/train_predictions.csv -./hemolysis/transformer_wt/val_predictions.csv -./hemolysis/xgb/optimization_summary.txt -./hemolysis/xgb/pr_curve.png -./hemolysis/xgb/roc_curve.png -./hemolysis/xgb/study_trials.csv -./hemolysis/xgb/train_predictions.csv -./hemolysis/xgb/val_predictions.csv -./hemolysis/xgb_smiles/optimization_summary.txt -./hemolysis/xgb_smiles/pr_curve.png -./hemolysis/xgb_smiles/roc_curve.png -./hemolysis/xgb_smiles/study_trials.csv -./hemolysis/xgb_smiles/train_predictions.csv -./hemolysis/xgb_smiles/val_predictions.csv -./hemolysis/xgb_wt/optimization_summary.txt -./hemolysis/xgb_wt/pr_curve.png -./hemolysis/xgb_wt/roc_curve.png -./hemolysis/xgb_wt/study_trials.csv -./hemolysis/xgb_wt/train_predictions.csv -./hemolysis/xgb_wt/val_predictions.csv -./nf/cnn/optimization_summary.txt -./nf/cnn/pr_curve.png -./nf/cnn/roc_curve.png -./nf/cnn/study_trials.csv -./nf/cnn/train_predictions.csv -./nf/cnn/val_predictions.csv -./nf/cnn_wt/optimization_summary.txt -./nf/cnn_wt/pr_curve.png -./nf/cnn_wt/roc_curve.png -./nf/cnn_wt/study_trials.csv -./nf/cnn_wt/train_predictions.csv -./nf/cnn_wt/val_predictions.csv -./nf/enet_gpu/optimization_summary.txt -./nf/enet_gpu/pr_curve.png -./nf/enet_gpu/roc_curve.png -./nf/enet_gpu/study_trials.csv -./nf/enet_gpu/train_predictions.csv -./nf/enet_gpu/val_predictions.csv -./nf/enet_gpu_smiles/optimization_summary.txt -./nf/enet_gpu_smiles/pr_curve.png -./nf/enet_gpu_smiles/roc_curve.png -./nf/enet_gpu_smiles/study_trials.csv -./nf/enet_gpu_smiles/train_predictions.csv -./nf/enet_gpu_smiles/val_predictions.csv -./nf/enet_gpu_wt/optimization_summary.txt -./nf/enet_gpu_wt/pr_curve.png -./nf/enet_gpu_wt/roc_curve.png -./nf/enet_gpu_wt/study_trials.csv -./nf/enet_gpu_wt/train_predictions.csv -./nf/enet_gpu_wt/val_predictions.csv -./nf/mlp/optimization_summary.txt -./nf/mlp/pr_curve.png -./nf/mlp/roc_curve.png -./nf/mlp/study_trials.csv -./nf/mlp/train_predictions.csv -./nf/mlp/val_predictions.csv -./nf/mlp_wt/optimization_summary.txt -./nf/mlp_wt/pr_curve.png -./nf/mlp_wt/roc_curve.png -./nf/mlp_wt/study_trials.csv -./nf/mlp_wt/train_predictions.csv -./nf/mlp_wt/val_predictions.csv -./nf/svm_gpu/optimization_summary.txt -./nf/svm_gpu/pr_curve.png -./nf/svm_gpu/roc_curve.png -./nf/svm_gpu/study_trials.csv -./nf/svm_gpu/train_predictions.csv -./nf/svm_gpu/val_predictions.csv -./nf/svm_gpu_wt/optimization_summary.txt -./nf/svm_gpu_wt/pr_curve.png -./nf/svm_gpu_wt/roc_curve.png -./nf/svm_gpu_wt/study_trials.csv -./nf/svm_gpu_wt/train_predictions.csv -./nf/svm_gpu_wt/val_predictions.csv -./nf/transformer/optimization_summary.txt -./nf/transformer/pr_curve.png -./nf/transformer/roc_curve.png -./nf/transformer/study_trials.csv -./nf/transformer/train_predictions.csv -./nf/transformer/val_predictions.csv -./nf/transformer_wt/optimization_summary.txt -./nf/transformer_wt/pr_curve.png -./nf/transformer_wt/roc_curve.png -./nf/transformer_wt/study_trials.csv -./nf/transformer_wt/train_predictions.csv -./nf/transformer_wt/val_predictions.csv -./nf/xgb_wt/optimization_summary.txt -./nf/xgb_wt/pr_curve.png -./nf/xgb_wt/roc_curve.png -./nf/xgb_wt/study_trials.csv -./nf/xgb_wt/train_predictions.csv -./nf/xgb_wt/val_predictions.csv -./permeability_caco2/cnn_smiles/optimization_summary.txt -./permeability_caco2/cnn_smiles/study_trials.csv -./permeability_caco2/cnn_smiles/train_predictions.csv -./permeability_caco2/cnn_smiles/val_predictions.csv -./permeability_caco2/enet_gpu_smiles/optimization_summary.txt -./permeability_caco2/enet_gpu_smiles/study_trials.csv -./permeability_caco2/enet_gpu_smiles/train_predictions.csv -./permeability_caco2/enet_gpu_smiles/val_predictions.csv -./permeability_caco2/mlp_smiles/optimization_summary.txt -./permeability_caco2/mlp_smiles/study_trials.csv -./permeability_caco2/mlp_smiles/train_predictions.csv -./permeability_caco2/mlp_smiles/val_predictions.csv -./permeability_caco2/svr_smiles/optimization_summary.txt -./permeability_caco2/svr_smiles/study_trials.csv -./permeability_caco2/svr_smiles/train_predictions.csv -./permeability_caco2/svr_smiles/val_predictions.csv -./permeability_caco2/transformer_smiles/optimization_summary.txt -./permeability_caco2/transformer_smiles/study_trials.csv -./permeability_caco2/transformer_smiles/train_predictions.csv -./permeability_caco2/transformer_smiles/val_predictions.csv -./permeability_caco2/xgb_reg_smiles/optimization_summary.txt -./permeability_caco2/xgb_reg_smiles/study_trials.csv -./permeability_caco2/xgb_reg_smiles/train_predictions.csv -./permeability_caco2/xgb_reg_smiles/val_predictions.csv -./permeability_pampa/cnn_smiles/optimization_summary.txt -./permeability_pampa/cnn_smiles/study_trials.csv -./permeability_pampa/cnn_smiles/train_predictions.csv -./permeability_pampa/cnn_smiles/val_predictions.csv -./permeability_pampa/enet_gpu_smiles/optimization_summary.txt -./permeability_pampa/enet_gpu_smiles/study_trials.csv -./permeability_pampa/enet_gpu_smiles/train_predictions.csv -./permeability_pampa/enet_gpu_smiles/val_predictions.csv -./permeability_pampa/mlp_smiles/optimization_summary.txt -./permeability_pampa/mlp_smiles/study_trials.csv -./permeability_pampa/mlp_smiles/train_predictions.csv -./permeability_pampa/mlp_smiles/val_predictions.csv -./permeability_pampa/transformer_smiles/optimization_summary.txt -./permeability_pampa/transformer_smiles/study_trials.csv -./permeability_pampa/transformer_smiles/train_predictions.csv -./permeability_pampa/transformer_smiles/val_predictions.csv -./permeability_pampa/xgb_reg_smiles/optimization_summary.txt -./permeability_pampa/xgb_reg_smiles/study_trials.csv -./permeability_pampa/xgb_reg_smiles/train_predictions.csv -./permeability_pampa/xgb_reg_smiles/val_predictions.csv -./solubility/cnn_wt/optimization_summary.txt -./solubility/cnn_wt/pr_curve.png -./solubility/cnn_wt/roc_curve.png -./solubility/cnn_wt/study_trials.csv -./solubility/cnn_wt/train_predictions.csv -./solubility/cnn_wt/val_predictions.csv -./solubility/enet_gpu/optimization_summary.txt -./solubility/enet_gpu/pr_curve.png -./solubility/enet_gpu/roc_curve.png -./solubility/enet_gpu/study_trials.csv -./solubility/enet_gpu/train_predictions.csv -./solubility/enet_gpu/val_predictions.csv -./solubility/mlp_wt/optimization_summary.txt -./solubility/mlp_wt/pr_curve.png -./solubility/mlp_wt/roc_curve.png -./solubility/mlp_wt/study_trials.csv -./solubility/mlp_wt/train_predictions.csv -./solubility/mlp_wt/val_predictions.csv -./solubility/svm_gpu/optimization_summary.txt -./solubility/svm_gpu/pr_curve.png -./solubility/svm_gpu/roc_curve.png -./solubility/svm_gpu/study_trials.csv -./solubility/svm_gpu/train_predictions.csv -./solubility/svm_gpu/val_predictions.csv -./solubility/transformer_wt/optimization_summary.txt -./solubility/transformer_wt/pr_curve.png -./solubility/transformer_wt/roc_curve.png -./solubility/transformer_wt/study_trials.csv -./solubility/transformer_wt/train_predictions.csv -./solubility/transformer_wt/val_predictions.csv -./solubility/xgb/optimization_summary.txt -./solubility/xgb/pr_curve.png -./solubility/xgb/roc_curve.png -./solubility/xgb/study_trials.csv -./solubility/xgb/train_predictions.csv -./solubility/xgb/val_predictions.csv -./binding_affinity/wt_wt_pooled/optuna_trials.csv -./binding_affinity/wt_smiles_pooled/optuna_trials.csv -./binding_affinity/wt_smiles_unpooled/optuna_trials.csv -./binding_affinity/wt_wt_unpooled/optuna_trials.csv \ No newline at end of file diff --git a/training_classifiers/.ipynb_checkpoints/train_boost-checkpoint.py b/training_classifiers/.ipynb_checkpoints/train_boost-checkpoint.py deleted file mode 100644 index a536d0fee3fdede09ccb70ba881a57e914883d64..0000000000000000000000000000000000000000 --- a/training_classifiers/.ipynb_checkpoints/train_boost-checkpoint.py +++ /dev/null @@ -1,417 +0,0 @@ -import os -import json -import joblib -import optuna -import numpy as np -import pandas as pd -import matplotlib.pyplot as plt - -from dataclasses import dataclass -from typing import Dict, Any, Tuple, Optional - -from datasets import load_from_disk, DatasetDict -from sklearn.metrics import ( - f1_score, roc_auc_score, average_precision_score, - precision_recall_curve, roc_curve -) -from sklearn.linear_model import LogisticRegression -from sklearn.ensemble import AdaBoostClassifier -from sklearn.tree import DecisionTreeClassifier -from linearboost import LinearBoostClassifier - -import xgboost as xgb -from lightning.pytorch import seed_everything - -seed_everything(1986) - -# ----------------------------- -# Data loading -# ----------------------------- -@dataclass -class SplitData: - X_train: np.ndarray - y_train: np.ndarray - seq_train: Optional[np.ndarray] - X_val: np.ndarray - y_val: np.ndarray - seq_val: Optional[np.ndarray] - - -def _stack_embeddings(col) -> np.ndarray: - # HF datasets often store embeddings as list-of-floats per row - arr = np.asarray(col, dtype=np.float32) - if arr.ndim != 2: - arr = np.stack(col).astype(np.float32) - return arr - - -def load_split_data(dataset_path: str) -> SplitData: - ds = load_from_disk(dataset_path) - - # Case A: DatasetDict with train/val - if isinstance(ds, DatasetDict) and "train" in ds and "val" in ds: - train_ds, val_ds = ds["train"], ds["val"] - else: - # Case B: Single dataset with "split" column - if "split" not in ds.column_names: - raise ValueError( - "Dataset must be a DatasetDict(train/val) or have a 'split' column." - ) - train_ds = ds.filter(lambda x: x["split"] == "train") - val_ds = ds.filter(lambda x: x["split"] == "val") - - for required in ["embedding", "label"]: - if required not in train_ds.column_names: - raise ValueError(f"Missing column '{required}' in train split.") - if required not in val_ds.column_names: - raise ValueError(f"Missing column '{required}' in val split.") - - X_train = _stack_embeddings(train_ds["embedding"]) - y_train = np.asarray(train_ds["label"], dtype=np.int64) - - X_val = _stack_embeddings(val_ds["embedding"]) - y_val = np.asarray(val_ds["label"], dtype=np.int64) - - seq_train = None - seq_val = None - if "sequence" in train_ds.column_names: - seq_train = np.asarray(train_ds["sequence"]) - if "sequence" in val_ds.column_names: - seq_val = np.asarray(val_ds["sequence"]) - - return SplitData(X_train, y_train, seq_train, X_val, y_val, seq_val) - - -# ----------------------------- -# Metrics + thresholding -# ----------------------------- -def best_f1_threshold(y_true: np.ndarray, y_prob: np.ndarray) -> Tuple[float, float]: - """ - Find threshold maximizing F1 on the given set. - Returns (best_threshold, best_f1). - """ - precision, recall, thresholds = precision_recall_curve(y_true, y_prob) - # precision_recall_curve returns thresholds of length n-1 - # compute F1 for those thresholds - f1s = (2 * precision[:-1] * recall[:-1]) / (precision[:-1] + recall[:-1] + 1e-12) - best_idx = int(np.nanargmax(f1s)) - return float(thresholds[best_idx]), float(f1s[best_idx]) - - -def eval_binary(y_true: np.ndarray, y_prob: np.ndarray, threshold: float) -> Dict[str, float]: - y_pred = (y_prob >= threshold).astype(int) - return { - "f1": float(f1_score(y_true, y_pred)), - "auc": float(roc_auc_score(y_true, y_prob)), - "ap": float(average_precision_score(y_true, y_prob)), - "threshold": float(threshold), - } - - -# ----------------------------- -# Model factories -# ----------------------------- -def train_xgb( - X_train, y_train, X_val, y_val, params: Dict[str, Any] -) -> Tuple[xgb.Booster, np.ndarray, np.ndarray]: - dtrain = xgb.DMatrix(X_train, label=y_train) - dval = xgb.DMatrix(X_val, label=y_val) - - num_boost_round = int(params.pop("num_boost_round")) - early_stopping_rounds = int(params.pop("early_stopping_rounds")) - - booster = xgb.train( - params=params, - dtrain=dtrain, - num_boost_round=num_boost_round, - evals=[(dval, "val")], - early_stopping_rounds=early_stopping_rounds, - verbose_eval=False, - ) - - p_train = booster.predict(dtrain) - p_val = booster.predict(dval) - return booster, p_train, p_val - - -def train_adaboost( - X_train, y_train, X_val, y_val, params: Dict[str, Any] -) -> Tuple[AdaBoostClassifier, np.ndarray, np.ndarray]: - base_depth = int(params.pop("base_depth")) - clf = AdaBoostClassifier( - estimator=DecisionTreeClassifier(max_depth=base_depth), - n_estimators=int(params["n_estimators"]), - learning_rate=float(params["learning_rate"]), - algorithm="SAMME", - ) - clf.fit(X_train, y_train) - p_train = clf.predict_proba(X_train)[:, 1] - p_val = clf.predict_proba(X_val)[:, 1] - return clf, p_train, p_val - - -def train_linearboost(X_train, y_train, X_val, y_val, params): - clf = LinearBoostClassifier(**params) - clf.fit(X_train, y_train) - p_train = clf.predict_proba(X_train)[:, 1] - p_val = clf.predict_proba(X_val)[:, 1] - return clf, p_train, p_val - - -def suggest_linearboost_params(trial): - # Core boosting params - params = { - "n_estimators": trial.suggest_int("n_estimators", 50, 800), - "learning_rate": trial.suggest_float("learning_rate", 0.01, 1.0, log=True), - "algorithm": trial.suggest_categorical("algorithm", ["SAMME.R", "SAMME"]), - # Scaling choices from docs (you can expand this list if you want) - "scaler": trial.suggest_categorical( - "scaler", - ["minmax", "standard", "robust", "quantile-uniform", "quantile-normal", "power"] - ), - # useful for imbalanced splits - "class_weight": trial.suggest_categorical("class_weight", [None, "balanced"]), - # kernel trick - "kernel": trial.suggest_categorical("kernel", ["linear", "rbf", "poly", "sigmoid"]), - } - - # Kernel-specific params (only when relevant) - if params["kernel"] in ["rbf", "poly"]: - params["gamma"] = trial.suggest_float("gamma", 1e-6, 10.0, log=True) - else: - params["gamma"] = None # docs: default treated as 1/n_features for rbf/poly :contentReference[oaicite:5]{index=5} - - if params["kernel"] == "poly": - params["degree"] = trial.suggest_int("degree", 2, 6) # docs default=3 :contentReference[oaicite:6]{index=6} - params["coef0"] = trial.suggest_float("coef0", 0.0, 5.0) # docs default=1 :contentReference[oaicite:7]{index=7} - else: - # safe defaults - params["degree"] = 3 - params["coef0"] = 1.0 - - return params -# ----------------------------- -# Saving artifacts -# ----------------------------- -def save_predictions_csv( - out_dir: str, - split_name: str, - y_true: np.ndarray, - y_prob: np.ndarray, - threshold: float, - sequences: Optional[np.ndarray] = None, -): - os.makedirs(out_dir, exist_ok=True) - df = pd.DataFrame({ - "y_true": y_true.astype(int), - "y_prob": y_prob.astype(float), - "y_pred": (y_prob >= threshold).astype(int), - }) - if sequences is not None: - df.insert(0, "sequence", sequences) - df.to_csv(os.path.join(out_dir, f"{split_name}_predictions.csv"), index=False) - - -def plot_curves(out_dir: str, y_true: np.ndarray, y_prob: np.ndarray): - os.makedirs(out_dir, exist_ok=True) - - # PR - precision, recall, _ = precision_recall_curve(y_true, y_prob) - plt.figure() - plt.plot(recall, precision) - plt.xlabel("Recall") - plt.ylabel("Precision") - plt.title("Precision-Recall Curve") - plt.tight_layout() - plt.savefig(os.path.join(out_dir, "pr_curve.png")) - plt.close() - - # ROC - fpr, tpr, _ = roc_curve(y_true, y_prob) - plt.figure() - plt.plot(fpr, tpr) - plt.xlabel("False Positive Rate") - plt.ylabel("True Positive Rate") - plt.title("ROC Curve") - plt.tight_layout() - plt.savefig(os.path.join(out_dir, "roc_curve.png")) - plt.close() - - -# ----------------------------- -# Optuna objectives -# ----------------------------- -def make_objective(model_name: str, data: SplitData, out_dir: str): - Xtr, ytr, Xva, yva = data.X_train, data.y_train, data.X_val, data.y_val - - def objective(trial: optuna.Trial) -> float: - if model_name == "xgb": - params = { - "objective": "binary:logistic", - "eval_metric": "logloss", - "lambda": trial.suggest_float("lambda", 1e-8, 50.0, log=True), - "alpha": trial.suggest_float("alpha", 1e-8, 50.0, log=True), - "colsample_bytree": trial.suggest_float("colsample_bytree", 0.3, 1.0), - "subsample": trial.suggest_float("subsample", 0.5, 1.0), - "learning_rate": trial.suggest_float("learning_rate", 1e-3, 0.3, log=True), - "max_depth": trial.suggest_int("max_depth", 2, 15), - "min_child_weight": trial.suggest_int("min_child_weight", 1, 500), - "gamma": trial.suggest_float("gamma", 0.0, 10.0), - "tree_method": "hist", - "device": "cuda", - } - - # Optional GPU: set env CUDA_VISIBLE_DEVICES externally if you want. - # If you *know* you want GPU and your xgboost supports it: - # params["device"] = "cuda" - - params["num_boost_round"] = trial.suggest_int("num_boost_round", 50, 1500) - params["early_stopping_rounds"] = trial.suggest_int("early_stopping_rounds", 20, 200) - - model, p_tr, p_va = train_xgb(Xtr, ytr, Xva, yva, params.copy()) - - elif model_name == "adaboost": - params = { - "n_estimators": trial.suggest_int("n_estimators", 50, 800), - "learning_rate": trial.suggest_float("learning_rate", 1e-3, 2.0, log=True), - "base_depth": trial.suggest_int("base_depth", 1, 4), - } - model, p_tr, p_va = train_adaboost(Xtr, ytr, Xva, yva, params) - - elif model_name == "linearboost": - params = suggest_linearboost_params(trial) - model, p_tr, p_va = train_linearboost(Xtr, ytr, Xva, yva, params) - else: - raise ValueError(f"Unknown model_name={model_name}") - - # Threshold picked on val for fair comparison across models - thr, f1_at_thr = best_f1_threshold(yva, p_va) - metrics = eval_binary(yva, p_va, thr) - - # Track best trial artifacts inside the study directory - trial.set_user_attr("threshold", thr) - trial.set_user_attr("auc", metrics["auc"]) - trial.set_user_attr("ap", metrics["ap"]) - - return f1_at_thr - - return objective - -# ----------------------------- -# Main runner -# ----------------------------- -def run_optuna_and_refit( - dataset_path: str, - out_dir: str, - model_name: str, - n_trials: int = 200, -): - os.makedirs(out_dir, exist_ok=True) - - data = load_split_data(dataset_path) - print(f"[Data] Train: {data.X_train.shape}, Val: {data.X_val.shape}") - - study = optuna.create_study(direction="maximize", pruner=optuna.pruners.MedianPruner()) - study.optimize(make_objective(model_name, data, out_dir), n_trials=n_trials) - - # Save trials table - trials_df = study.trials_dataframe() - trials_df.to_csv(os.path.join(out_dir, "study_trials.csv"), index=False) - - best = study.best_trial - best_params = dict(best.params) - best_thr = float(best.user_attrs["threshold"]) - best_auc = float(best.user_attrs["auc"]) - best_ap = float(best.user_attrs["ap"]) - best_f1 = float(best.value) - - # Refit best model on train (same protocol as objective) - if model_name == "xgb": - # Reconstruct full param dict - params = { - "objective": "binary:logistic", - "eval_metric": "logloss", - "lambda": best_params["lambda"], - "alpha": best_params["alpha"], - "colsample_bytree": best_params["colsample_bytree"], - "subsample": best_params["subsample"], - "learning_rate": best_params["learning_rate"], - "max_depth": best_params["max_depth"], - "min_child_weight": best_params["min_child_weight"], - "gamma": best_params["gamma"], - "tree_method": "hist", - "num_boost_round": best_params["num_boost_round"], - "early_stopping_rounds": best_params["early_stopping_rounds"], - } - model, p_tr, p_va = train_xgb( - data.X_train, data.y_train, data.X_val, data.y_val, params - ) - model_path = os.path.join(out_dir, "best_model.json") - model.save_model(model_path) - - elif model_name == "adaboost": - params = best_params - model, p_tr, p_va = train_adaboost( - data.X_train, data.y_train, data.X_val, data.y_val, params - ) - model_path = os.path.join(out_dir, "best_model.joblib") - joblib.dump(model, model_path) - - elif model_name == "linearboost": - params = best_params - - model, p_tr, p_va = train_linearboost( - data.X_train, data.y_train, data.X_val, data.y_val, params - ) - - model_path = os.path.join(out_dir, "best_model.joblib") - joblib.dump(model, model_path) - else: - raise ValueError(model_name) - - # Save predictions CSVs - save_predictions_csv(out_dir, "train", data.y_train, p_tr, best_thr, data.seq_train) - save_predictions_csv(out_dir, "val", data.y_val, p_va, best_thr, data.seq_val) - - # Plots on val - plot_curves(out_dir, data.y_val, p_va) - - # Summary - summary = [ - "=" * 72, - f"MODEL: {model_name}", - f"Best trial: {best.number}", - f"Best F1 (val @ best-threshold): {best_f1:.4f}", - f"Val AUC: {best_auc:.4f}", - f"Val AP: {best_ap:.4f}", - f"Best threshold (picked on val): {best_thr:.4f}", - f"Model saved to: {model_path}", - "Best params:", - json.dumps(best_params, indent=2), - "=" * 72, - ] - with open(os.path.join(out_dir, "optimization_summary.txt"), "w") as f: - f.write("\n".join(summary)) - print("\n".join(summary)) - - -if __name__ == "__main__": - # Example usage: - # dataset_path = "/vast/projects/pranam/lab/yz927/projects/Classifier_Weight/training_classifiers/data/solubility" - # out_dir = "/vast/projects/pranam/lab/yz927/projects/Classifier_Weight/training_classifiers/src/solubility/xgb" - # run_optuna_and_refit(dataset_path, out_dir, model_name="xgb", n_trials=200) - - import argparse - parser = argparse.ArgumentParser() - parser.add_argument("--dataset_path", type=str, required=True) - parser.add_argument("--out_dir", type=str, required=True) - parser.add_argument("--model", type=str, choices=["xgb", "adaboost", "linearboost"], required=True) - parser.add_argument("--n_trials", type=int, default=200) - args = parser.parse_args() - - run_optuna_and_refit( - dataset_path=args.dataset_path, - out_dir=args.out_dir, - model_name=args.model, - n_trials=args.n_trials, - ) diff --git a/training_classifiers/.ipynb_checkpoints/train_ml-checkpoint.py b/training_classifiers/.ipynb_checkpoints/train_ml-checkpoint.py deleted file mode 100644 index 06af3e3c0341ab18e51c0cb4f6666e5c4d10b84d..0000000000000000000000000000000000000000 --- a/training_classifiers/.ipynb_checkpoints/train_ml-checkpoint.py +++ /dev/null @@ -1,468 +0,0 @@ -import os -import json -import joblib -import optuna -import numpy as np -import pandas as pd -import matplotlib.pyplot as plt -from dataclasses import dataclass -from typing import Dict, Any, Tuple, Optional -from datasets import load_from_disk, DatasetDict -from sklearn.metrics import ( - f1_score, roc_auc_score, average_precision_score, - precision_recall_curve, roc_curve -) -from sklearn.linear_model import LogisticRegression -from sklearn.svm import SVC, LinearSVC -from sklearn.calibration import CalibratedClassifierCV -import torch -import time -import xgboost as xgb -from lightning.pytorch import seed_everything -import cupy as cp -from cuml.svm import SVC as cuSVC -from cuml.linear_model import LogisticRegression as cuLogReg -seed_everything(1986) - - -def to_gpu(X: np.ndarray): - if isinstance(X, cp.ndarray): - return X - return cp.asarray(X, dtype=cp.float32) - -def to_cpu(x): - if isinstance(x, cp.ndarray): - return cp.asnumpy(x) - return np.asarray(x) - -@dataclass -class SplitData: - X_train: np.ndarray - y_train: np.ndarray - seq_train: Optional[np.ndarray] - X_val: np.ndarray - y_val: np.ndarray - seq_val: Optional[np.ndarray] - - -def _stack_embeddings(col) -> np.ndarray: - arr = np.asarray(col, dtype=np.float32) - if arr.ndim != 2: - arr = np.stack(col).astype(np.float32) - return arr - - -def load_split_data(dataset_path: str) -> SplitData: - ds = load_from_disk(dataset_path) - - # Case A: DatasetDict with train/val - if isinstance(ds, DatasetDict) and "train" in ds and "val" in ds: - train_ds, val_ds = ds["train"], ds["val"] - else: - # Case B: Single dataset with "split" column - if "split" not in ds.column_names: - raise ValueError( - "Dataset must be a DatasetDict(train/val) or have a 'split' column." - ) - train_ds = ds.filter(lambda x: x["split"] == "train") - val_ds = ds.filter(lambda x: x["split"] == "val") - - for required in ["embedding", "label"]: - if required not in train_ds.column_names: - raise ValueError(f"Missing column '{required}' in train split.") - if required not in val_ds.column_names: - raise ValueError(f"Missing column '{required}' in val split.") - - X_train = _stack_embeddings(train_ds["embedding"]) - y_train = np.asarray(train_ds["label"], dtype=np.int64) - - X_val = _stack_embeddings(val_ds["embedding"]) - y_val = np.asarray(val_ds["label"], dtype=np.int64) - - seq_train = None - seq_val = None - if "sequence" in train_ds.column_names: - seq_train = np.asarray(train_ds["sequence"]) - if "sequence" in val_ds.column_names: - seq_val = np.asarray(val_ds["sequence"]) - - return SplitData(X_train, y_train, seq_train, X_val, y_val, seq_val) - - -def best_f1_threshold(y_true: np.ndarray, y_prob: np.ndarray) -> Tuple[float, float]: - """ - Find threshold maximizing F1 on the given set. - Returns (best_threshold, best_f1). - """ - precision, recall, thresholds = precision_recall_curve(y_true, y_prob) - f1s = (2 * precision[:-1] * recall[:-1]) / (precision[:-1] + recall[:-1] + 1e-12) - best_idx = int(np.nanargmax(f1s)) - return float(thresholds[best_idx]), float(f1s[best_idx]) - - -def eval_binary(y_true: np.ndarray, y_prob: np.ndarray, threshold: float) -> Dict[str, float]: - y_pred = (y_prob >= threshold).astype(int) - return { - "f1": float(f1_score(y_true, y_pred)), - "auc": float(roc_auc_score(y_true, y_prob)), - "ap": float(average_precision_score(y_true, y_prob)), - "threshold": float(threshold), - } - - -# ----------------------------- -# Model -# ----------------------------- -def train_xgb( - X_train, y_train, X_val, y_val, params: Dict[str, Any] -) -> Tuple[xgb.Booster, np.ndarray, np.ndarray]: - dtrain = xgb.DMatrix(X_train, label=y_train) - dval = xgb.DMatrix(X_val, label=y_val) - - num_boost_round = int(params.pop("num_boost_round")) - early_stopping_rounds = int(params.pop("early_stopping_rounds")) - - booster = xgb.train( - params=params, - dtrain=dtrain, - num_boost_round=num_boost_round, - evals=[(dval, "val")], - early_stopping_rounds=early_stopping_rounds, - verbose_eval=False, - ) - - p_train = booster.predict(dtrain) - p_val = booster.predict(dval) - return booster, p_train, p_val - -def train_cuml_svc(X_train, y_train, X_val, y_val, params): - Xtr = to_gpu(X_train) - Xva = to_gpu(X_val) - ytr = to_gpu(y_train).astype(cp.int32) - - clf = cuSVC( - C=float(params["C"]), - kernel=params["kernel"], - gamma=params.get("gamma", "scale"), - class_weight=params.get("class_weight", None), - probability=bool(params.get("probability", True)), - random_state=1986, - max_iter=int(params.get("max_iter", 1000)), - tol=float(params.get("tol", 1e-4)), - ) - - clf.fit(Xtr, ytr) - - p_train = to_cpu(clf.predict_proba(Xtr)[:, 1]) - p_val = to_cpu(clf.predict_proba(Xva)[:, 1]) - return clf, p_train, p_val - -def train_cuml_elastic_net(X_train, y_train, X_val, y_val, params): - Xtr = to_gpu(X_train) - Xva = to_gpu(X_val) - ytr = to_gpu(y_train).astype(cp.int32) - - clf = cuLogReg( - penalty="elasticnet", - C=float(params["C"]), - l1_ratio=float(params["l1_ratio"]), - class_weight=params.get("class_weight", None), - max_iter=int(params.get("max_iter", 1000)), - tol=float(params.get("tol", 1e-4)), - solver="qn", - fit_intercept=True, - ) - clf.fit(Xtr, ytr) - - p_train = to_cpu(clf.predict_proba(Xtr)[:, 1]) - p_val = to_cpu(clf.predict_proba(Xva)[:, 1]) - return clf, p_train, p_val - - -def train_svm(X_train, y_train, X_val, y_val, params): - """ - Kernel SVM via SVC. CPU only in sklearn. - probability=True enables predict_proba but is slower. - """ - clf = SVC( - C=float(params["C"]), - kernel=params["kernel"], - gamma=params.get("gamma", "scale"), - class_weight=params.get("class_weight", None), - probability=True, - random_state=1986, - ) - clf.fit(X_train, y_train) - p_train = clf.predict_proba(X_train)[:, 1] - p_val = clf.predict_proba(X_val)[:, 1] - return clf, p_train, p_val - - -def train_linearsvm_calibrated(X_train, y_train, X_val, y_val, params): - """ - Fast linear SVM (LinearSVC) + probability calibration. - Usually much faster than SVC on large datasets. - """ - base = LinearSVC( - C=float(params["C"]), - class_weight=params.get("class_weight", None), - max_iter=int(params.get("max_iter", 5000)), - random_state=1986, - ) - # calibration to get probabilities for PR/ROC + thresholding - clf = CalibratedClassifierCV(base, method="sigmoid", cv=3) - clf.fit(X_train, y_train) - p_train = clf.predict_proba(X_train)[:, 1] - p_val = clf.predict_proba(X_val)[:, 1] - return clf, p_train, p_val - -# ----------------------------- -# Saving artifacts -# ----------------------------- -def save_predictions_csv( - out_dir: str, - split_name: str, - y_true: np.ndarray, - y_prob: np.ndarray, - threshold: float, - sequences: Optional[np.ndarray] = None, -): - os.makedirs(out_dir, exist_ok=True) - df = pd.DataFrame({ - "y_true": y_true.astype(int), - "y_prob": y_prob.astype(float), - "y_pred": (y_prob >= threshold).astype(int), - }) - if sequences is not None: - df.insert(0, "sequence", sequences) - df.to_csv(os.path.join(out_dir, f"{split_name}_predictions.csv"), index=False) - - -def plot_curves(out_dir: str, y_true: np.ndarray, y_prob: np.ndarray): - os.makedirs(out_dir, exist_ok=True) - - # PR - precision, recall, _ = precision_recall_curve(y_true, y_prob) - plt.figure() - plt.plot(recall, precision) - plt.xlabel("Recall") - plt.ylabel("Precision") - plt.title("Precision-Recall Curve") - plt.tight_layout() - plt.savefig(os.path.join(out_dir, "pr_curve.png")) - plt.close() - - # ROC - fpr, tpr, _ = roc_curve(y_true, y_prob) - plt.figure() - plt.plot(fpr, tpr) - plt.xlabel("False Positive Rate") - plt.ylabel("True Positive Rate") - plt.title("ROC Curve") - plt.tight_layout() - plt.savefig(os.path.join(out_dir, "roc_curve.png")) - plt.close() - - -# ----------------------------- -# Optuna objectives -# ----------------------------- -def make_objective(model_name: str, data: SplitData, out_dir: str): - Xtr, ytr, Xva, yva = data.X_train, data.y_train, data.X_val, data.y_val - - def objective(trial: optuna.Trial) -> float: - if model_name == "xgb": - params = { - "objective": "binary:logistic", - "eval_metric": "logloss", - "lambda": trial.suggest_float("lambda", 1e-8, 50.0, log=True), - "alpha": trial.suggest_float("alpha", 1e-8, 50.0, log=True), - "colsample_bytree": trial.suggest_float("colsample_bytree", 0.3, 1.0), - "subsample": trial.suggest_float("subsample", 0.5, 1.0), - "learning_rate": trial.suggest_float("learning_rate", 1e-3, 0.3, log=True), - "max_depth": trial.suggest_int("max_depth", 2, 15), - "min_child_weight": trial.suggest_int("min_child_weight", 1, 500), - "gamma": trial.suggest_float("gamma", 0.0, 10.0), - "tree_method": "hist", - "device": "cuda", - } - params["num_boost_round"] = trial.suggest_int("num_boost_round", 50, 1500) - params["early_stopping_rounds"] = trial.suggest_int("early_stopping_rounds", 20, 200) - - model, p_tr, p_va = train_xgb(Xtr, ytr, Xva, yva, params.copy()) - - elif model_name == "svm": - svm_kind = trial.suggest_categorical("svm_kind", ["svc", "linear_calibrated"]) - - if svm_kind == "svc": - params = { - "C": trial.suggest_float("C", 1e-3, 1e3, log=True), - "kernel": trial.suggest_categorical("kernel", ["rbf", "linear", "poly", "sigmoid"]), - "class_weight": trial.suggest_categorical("class_weight", [None, "balanced"]), - } - if params["kernel"] in ["rbf", "poly", "sigmoid"]: - params["gamma"] = trial.suggest_float("gamma", 1e-6, 10.0, log=True) - else: - params["gamma"] = "scale" - - model, p_tr, p_va = train_svm(Xtr, ytr, Xva, yva, params) - - else: - params = { - "C": trial.suggest_float("C", 1e-3, 1e3, log=True), - "class_weight": trial.suggest_categorical("class_weight", [None, "balanced"]), - "max_iter": trial.suggest_int("max_iter", 2000, 20000), - } - model, p_tr, p_va = train_linearsvm_calibrated(Xtr, ytr, Xva, yva, params) - elif model_name == "svm_gpu": - params = { - "C": trial.suggest_float("C", 1e-3, 1e3, log=True), - "kernel": trial.suggest_categorical("kernel", ["rbf", "linear", "poly", "sigmoid"]), - "class_weight": trial.suggest_categorical("class_weight", [None, "balanced"]), - "probability": True, - "max_iter": trial.suggest_int("max_iter", 200, 5000), - "tol": trial.suggest_float("tol", 1e-6, 1e-2, log=True), - } - if params["kernel"] in ["rbf", "poly", "sigmoid"]: - params["gamma"] = trial.suggest_float("gamma", 1e-6, 10.0, log=True) - else: - params["gamma"] = "scale" - - model, p_tr, p_va = train_cuml_svc(Xtr, ytr, Xva, yva, params) - - elif model_name == "enet_gpu": - params = { - "C": trial.suggest_float("C", 1e-4, 1e3, log=True), - "l1_ratio": trial.suggest_float("l1_ratio", 0.0, 1.0), - "class_weight": trial.suggest_categorical("class_weight", [None, "balanced"]), - "max_iter": trial.suggest_int("max_iter", 200, 5000), - "tol": trial.suggest_float("tol", 1e-6, 1e-2, log=True), - } - model, p_tr, p_va = train_cuml_elastic_net(Xtr, ytr, Xva, yva, params) - else: - raise ValueError(f"Unknown model_name={model_name}") - - thr, f1_at_thr = best_f1_threshold(yva, p_va) - metrics = eval_binary(yva, p_va, thr) - trial.set_user_attr("threshold", thr) - trial.set_user_attr("auc", metrics["auc"]) - trial.set_user_attr("ap", metrics["ap"]) - return f1_at_thr - - return objective - -# ----------------------------- -# Main -# ----------------------------- -def run_optuna_and_refit( - dataset_path: str, - out_dir: str, - model_name: str, - n_trials: int = 200, -): - os.makedirs(out_dir, exist_ok=True) - - data = load_split_data(dataset_path) - print(f"[Data] Train: {data.X_train.shape}, Val: {data.X_val.shape}") - - study = optuna.create_study(direction="maximize", pruner=optuna.pruners.MedianPruner()) - study.optimize(make_objective(model_name, data, out_dir), n_trials=n_trials) - - trials_df = study.trials_dataframe() - trials_df.to_csv(os.path.join(out_dir, "study_trials.csv"), index=False) - - best = study.best_trial - best_params = dict(best.params) - best_thr = float(best.user_attrs["threshold"]) - best_auc = float(best.user_attrs["auc"]) - best_ap = float(best.user_attrs["ap"]) - best_f1 = float(best.value) - - # Refit best model on train - if model_name == "xgb": - params = { - "objective": "binary:logistic", - "eval_metric": "logloss", - "lambda": best_params["lambda"], - "alpha": best_params["alpha"], - "colsample_bytree": best_params["colsample_bytree"], - "subsample": best_params["subsample"], - "learning_rate": best_params["learning_rate"], - "max_depth": best_params["max_depth"], - "min_child_weight": best_params["min_child_weight"], - "gamma": best_params["gamma"], - "tree_method": "hist", - "num_boost_round": best_params["num_boost_round"], - "early_stopping_rounds": best_params["early_stopping_rounds"], - } - model, p_tr, p_va = train_xgb( - data.X_train, data.y_train, data.X_val, data.y_val, params - ) - model_path = os.path.join(out_dir, "best_model.json") - model.save_model(model_path) - - elif model_name == "svm": - svm_kind = best_params["svm_kind"] - if svm_kind == "svc": - model, p_tr, p_va = train_svm(data.X_train, data.y_train, data.X_val, data.y_val, best_params) - else: - model, p_tr, p_va = train_linearsvm_calibrated(data.X_train, data.y_train, data.X_val, data.y_val, best_params) - - model_path = os.path.join(out_dir, "best_model.joblib") - joblib.dump(model, model_path) - elif model_name == "svm_gpu": - model, p_tr, p_va = train_cuml_svc( - data.X_train, data.y_train, data.X_val, data.y_val, best_params - ) - model_path = os.path.join(out_dir, "best_model_cuml_svc.joblib") - joblib.dump(model, model_path) - - elif model_name == "enet_gpu": - model, p_tr, p_va = train_cuml_elastic_net( - data.X_train, data.y_train, data.X_val, data.y_val, best_params - ) - model_path = os.path.join(out_dir, "best_model_cuml_enet.joblib") - joblib.dump(model, model_path) - else: - raise ValueError(model_name) - - # Save predictions CSVs - save_predictions_csv(out_dir, "train", data.y_train, p_tr, best_thr, data.seq_train) - save_predictions_csv(out_dir, "val", data.y_val, p_va, best_thr, data.seq_val) - - # Plots on val - plot_curves(out_dir, data.y_val, p_va) - - summary = [ - "=" * 72, - f"MODEL: {model_name}", - f"Best trial: {best.number}", - f"Best F1 (val @ best-threshold): {best_f1:.4f}", - f"Val AUC: {best_auc:.4f}", - f"Val AP: {best_ap:.4f}", - f"Best threshold (picked on val): {best_thr:.4f}", - f"Model saved to: {model_path}", - "Best params:", - json.dumps(best_params, indent=2), - "=" * 72, - ] - with open(os.path.join(out_dir, "optimization_summary.txt"), "w") as f: - f.write("\n".join(summary)) - print("\n".join(summary)) - - -if __name__ == "__main__": - import argparse - parser = argparse.ArgumentParser() - parser.add_argument("--dataset_path", type=str, required=True) - parser.add_argument("--out_dir", type=str, required=True) - parser.add_argument("--model", type=str, choices=["xgb", "svm_gpu", "enet_gpu"], required=True) - parser.add_argument("--n_trials", type=int, default=200) - args = parser.parse_args() - - run_optuna_and_refit( - dataset_path=args.dataset_path, - out_dir=args.out_dir, - model_name=args.model, - n_trials=args.n_trials, - ) diff --git a/training_classifiers/.ipynb_checkpoints/train_ml_regression-checkpoint.py b/training_classifiers/.ipynb_checkpoints/train_ml_regression-checkpoint.py deleted file mode 100644 index 3a695a5e5bd0980e7cac033b2caacae14d502d5f..0000000000000000000000000000000000000000 --- a/training_classifiers/.ipynb_checkpoints/train_ml_regression-checkpoint.py +++ /dev/null @@ -1,410 +0,0 @@ -import os -import json -import joblib -import optuna -import numpy as np -import pandas as pd -import matplotlib.pyplot as plt -from dataclasses import dataclass -from typing import Dict, Any, Tuple, Optional -from datasets import load_from_disk, DatasetDict -from sklearn.preprocessing import StandardScaler -from sklearn.metrics import mean_squared_error, mean_absolute_error, r2_score -from sklearn.svm import SVR -import xgboost as xgb -from lightning.pytorch import seed_everything -import cupy as cp -from cuml.linear_model import ElasticNet as cuElasticNet -from scipy.stats import spearmanr -seed_everything(1986) - - -# ----------------------------- -# GPU/CPU helpers -# ----------------------------- -def to_gpu(X: np.ndarray): - if isinstance(X, cp.ndarray): - return X - return cp.asarray(X, dtype=cp.float32) - -def to_cpu(x): - if isinstance(x, cp.ndarray): - return cp.asnumpy(x) - return np.asarray(x) - - -# ----------------------------- -# Data loading -# ----------------------------- -@dataclass -class SplitData: - X_train: np.ndarray - y_train: np.ndarray - seq_train: Optional[np.ndarray] - X_val: np.ndarray - y_val: np.ndarray - seq_val: Optional[np.ndarray] - -def _stack_embeddings(col) -> np.ndarray: - arr = np.asarray(col, dtype=np.float32) - if arr.ndim != 2: - arr = np.stack(col).astype(np.float32) - return arr - -def load_split_data(dataset_path: str) -> SplitData: - ds = load_from_disk(dataset_path) - - if isinstance(ds, DatasetDict) and "train" in ds and "val" in ds: - train_ds, val_ds = ds["train"], ds["val"] - else: - if "split" not in ds.column_names: - raise ValueError("Dataset must be a DatasetDict(train/val) or have a 'split' column.") - train_ds = ds.filter(lambda x: x["split"] == "train") - val_ds = ds.filter(lambda x: x["split"] == "val") - - for required in ["embedding", "label"]: - if required not in train_ds.column_names: - raise ValueError(f"Missing column '{required}' in train split.") - if required not in val_ds.column_names: - raise ValueError(f"Missing column '{required}' in val split.") - - X_train = _stack_embeddings(train_ds["embedding"]).astype(np.float32) - X_val = _stack_embeddings(val_ds["embedding"]).astype(np.float32) - - y_train = np.asarray(train_ds["label"], dtype=np.float32) - y_val = np.asarray(val_ds["label"], dtype=np.float32) - - seq_train = None - seq_val = None - if "sequence" in train_ds.column_names: - seq_train = np.asarray(train_ds["sequence"]) - if "sequence" in val_ds.column_names: - seq_val = np.asarray(val_ds["sequence"]) - - return SplitData(X_train, y_train, seq_train, X_val, y_val, seq_val) - - -# ----------------------------- -# Metrics -# ----------------------------- -def safe_spearmanr(y_true: np.ndarray, y_pred: np.ndarray) -> float: - rho = spearmanr(y_true, y_pred).correlation - if rho is None or np.isnan(rho): - return 0.0 - return float(rho) - -def eval_regression(y_true: np.ndarray, y_pred: np.ndarray) -> Dict[str, float]: - # RMSE - try: - from sklearn.metrics import root_mean_squared_error - rmse = root_mean_squared_error(y_true, y_pred) - except Exception: - rmse = float(np.sqrt(mean_squared_error(y_true, y_pred))) - - mae = float(mean_absolute_error(y_true, y_pred)) - r2 = float(r2_score(y_true, y_pred)) - rho = float(safe_spearmanr(y_true, y_pred)) - return {"rmse": rmse, "mae": mae, "r2": r2, "spearman_rho": rho} - - -# ----------------------------- -# Model -# ----------------------------- -def train_xgb_reg( - X_train, y_train, X_val, y_val, params: Dict[str, Any] -) -> Tuple[xgb.Booster, np.ndarray, np.ndarray]: - dtrain = xgb.DMatrix(X_train, label=y_train) - dval = xgb.DMatrix(X_val, label=y_val) - - num_boost_round = int(params.pop("num_boost_round")) - early_stopping_rounds = int(params.pop("early_stopping_rounds")) - - booster = xgb.train( - params=params, - dtrain=dtrain, - num_boost_round=num_boost_round, - evals=[(dval, "val")], - early_stopping_rounds=early_stopping_rounds, - verbose_eval=False, - ) - - p_train = booster.predict(dtrain) - p_val = booster.predict(dval) - return booster, p_train, p_val - - -def train_cuml_elasticnet_reg( - X_train, y_train, X_val, y_val, params: Dict[str, Any] -): - Xtr = to_gpu(X_train) - Xva = to_gpu(X_val) - ytr = to_gpu(y_train).astype(cp.float32) - - model = cuElasticNet( - alpha=float(params["alpha"]), - l1_ratio=float(params["l1_ratio"]), - fit_intercept=True, - max_iter=int(params.get("max_iter", 5000)), - tol=float(params.get("tol", 1e-4)), - selection=params.get("selection", "cyclic"), - ) - model.fit(Xtr, ytr) - - p_train = to_cpu(model.predict(Xtr)) - p_val = to_cpu(model.predict(Xva)) - return model, p_train, p_val - - -def train_svr_reg( - X_train, y_train, X_val, y_val, params: Dict[str, Any] -): - model = SVR( - C=float(params["C"]), - epsilon=float(params["epsilon"]), - kernel=params["kernel"], - gamma=params.get("gamma", "scale"), - ) - model.fit(X_train, y_train) - p_train = model.predict(X_train) - p_val = model.predict(X_val) - return model, p_train, p_val - - -# ----------------------------- -# Saving + plots -# ----------------------------- -def save_predictions_csv( - out_dir: str, - split_name: str, - y_true: np.ndarray, - y_pred: np.ndarray, - sequences: Optional[np.ndarray] = None, -): - os.makedirs(out_dir, exist_ok=True) - df = pd.DataFrame({ - "y_true": y_true.astype(float), - "y_pred": y_pred.astype(float), - "residual": (y_true - y_pred).astype(float), - }) - if sequences is not None: - df.insert(0, "sequence", sequences) - df.to_csv(os.path.join(out_dir, f"{split_name}_predictions.csv"), index=False) - -def plot_regression_diagnostics(out_dir: str, y_true: np.ndarray, y_pred: np.ndarray): - os.makedirs(out_dir, exist_ok=True) - - plt.figure() - plt.scatter(y_true, y_pred, s=8, alpha=0.5) - plt.xlabel("y_true") - plt.ylabel("y_pred") - plt.title("Predicted vs True") - plt.tight_layout() - plt.savefig(os.path.join(out_dir, "pred_vs_true.png")) - plt.close() - - resid = y_true - y_pred - plt.figure() - plt.hist(resid, bins=50) - plt.xlabel("residual (y_true - y_pred)") - plt.ylabel("count") - plt.title("Residual Histogram") - plt.tight_layout() - plt.savefig(os.path.join(out_dir, "residual_hist.png")) - plt.close() - - plt.figure() - plt.scatter(y_pred, resid, s=8, alpha=0.5) - plt.xlabel("y_pred") - plt.ylabel("residual") - plt.title("Residuals vs Prediction") - plt.tight_layout() - plt.savefig(os.path.join(out_dir, "residual_vs_pred.png")) - plt.close() - - -# ----------------------------- -# Optuna objective (OPTIMIZE SPEARMAN RHO) -# ----------------------------- -def make_objective(model_name: str, data: SplitData): - Xtr, ytr, Xva, yva = data.X_train, data.y_train, data.X_val, data.y_val - - def objective(trial: optuna.Trial) -> float: - if model_name == "xgb_reg": - params = { - "objective": "reg:squarederror", - "eval_metric": "rmse", - "lambda": trial.suggest_float("lambda", 1e-10, 100.0, log=True), - "alpha": trial.suggest_float("alpha", 1e-10, 100.0, log=True), - "gamma": trial.suggest_float("gamma", 0.0, 10.0), - "max_depth": trial.suggest_int("max_depth", 2, 16), - "min_child_weight": trial.suggest_float("min_child_weight", 1e-3, 500.0, log=True), - "subsample": trial.suggest_float("subsample", 0.5, 1.0), - "colsample_bytree": trial.suggest_float("colsample_bytree", 0.3, 1.0), - "learning_rate": trial.suggest_float("learning_rate", 1e-3, 0.3, log=True), - "tree_method": "hist", - "device": "cuda", - } - params["num_boost_round"] = trial.suggest_int("num_boost_round", 50, 2000) - params["early_stopping_rounds"] = trial.suggest_int("early_stopping_rounds", 20, 200) - - model, p_tr, p_va = train_xgb_reg(Xtr, ytr, Xva, yva, params.copy()) - - elif model_name == "enet_gpu": - params = { - "alpha": trial.suggest_float("alpha", 1e-8, 10.0, log=True), - "l1_ratio": trial.suggest_float("l1_ratio", 0.0, 1.0), - "max_iter": trial.suggest_int("max_iter", 1000, 20000), - "tol": trial.suggest_float("tol", 1e-6, 1e-2, log=True), - "selection": trial.suggest_categorical("selection", ["cyclic", "random"]), - } - model, p_tr, p_va = train_cuml_elasticnet_reg(Xtr, ytr, Xva, yva, params) - - elif model_name == "svr": - params = { - "kernel": trial.suggest_categorical("kernel", ["rbf", "linear", "poly", "sigmoid"]), - "C": trial.suggest_float("C", 1e-3, 1e3, log=True), - "epsilon": trial.suggest_float("epsilon", 1e-4, 1.0, log=True), - } - if params["kernel"] in ["rbf", "poly", "sigmoid"]: - params["gamma"] = trial.suggest_float("gamma", 1e-6, 10.0, log=True) - else: - params["gamma"] = "scale" - - model, p_tr, p_va = train_svr_reg(Xtr, ytr, Xva, yva, params) - - else: - raise ValueError(f"Unknown model_name={model_name}") - - metrics = eval_regression(yva, p_va) - trial.set_user_attr("spearman_rho", metrics["spearman_rho"]) - trial.set_user_attr("rmse", metrics["rmse"]) - trial.set_user_attr("mae", metrics["mae"]) - trial.set_user_attr("r2", metrics["r2"]) - - # OPTUNA OBJECTIVE = maximize Spearman rho - return metrics["spearman_rho"] - - return objective - - -# ----------------------------- -# Main -# ----------------------------- -def run_optuna_and_refit( - dataset_path: str, - out_dir: str, - model_name: str, - n_trials: int = 200, - standardize_X: bool = True, -): - os.makedirs(out_dir, exist_ok=True) - - data = load_split_data(dataset_path) - print(f"[Data] Train: {data.X_train.shape}, Val: {data.X_val.shape}") - - # Standardize features (SVR + ElasticNet) - if standardize_X: - scaler = StandardScaler() - data.X_train = scaler.fit_transform(data.X_train).astype(np.float32) - data.X_val = scaler.transform(data.X_val).astype(np.float32) - joblib.dump(scaler, os.path.join(out_dir, "scaler.joblib")) - print("[Preprocess] Saved StandardScaler -> scaler.joblib") - - study = optuna.create_study( - direction="maximize", - pruner=optuna.pruners.MedianPruner() - ) - study.optimize(make_objective(model_name, data), n_trials=n_trials) - - trials_df = study.trials_dataframe() - trials_df.to_csv(os.path.join(out_dir, "study_trials.csv"), index=False) - - best = study.best_trial - best_params = dict(best.params) - - best_rho = float(best.user_attrs.get("spearman_rho", best.value)) - best_rmse = float(best.user_attrs.get("rmse", np.nan)) - best_mae = float(best.user_attrs.get("mae", np.nan)) - best_r2 = float(best.user_attrs.get("r2", np.nan)) - - # Refit best model on train - if model_name == "xgb_reg": - params = { - "objective": "reg:squarederror", - "eval_metric": "rmse", - "lambda": best_params["lambda"], - "alpha": best_params["alpha"], - "gamma": best_params["gamma"], - "max_depth": best_params["max_depth"], - "min_child_weight": best_params["min_child_weight"], - "subsample": best_params["subsample"], - "colsample_bytree": best_params["colsample_bytree"], - "learning_rate": best_params["learning_rate"], - "tree_method": "hist", - "device": "cuda", - "num_boost_round": best_params["num_boost_round"], - "early_stopping_rounds": best_params["early_stopping_rounds"], - } - model, p_tr, p_va = train_xgb_reg( - data.X_train, data.y_train, data.X_val, data.y_val, params - ) - model_path = os.path.join(out_dir, "best_model.json") - model.save_model(model_path) - - elif model_name == "enet_gpu": - model, p_tr, p_va = train_cuml_elasticnet_reg( - data.X_train, data.y_train, data.X_val, data.y_val, best_params - ) - model_path = os.path.join(out_dir, "best_model_cuml_enet.joblib") - joblib.dump(model, model_path) - - elif model_name == "svr": - model, p_tr, p_va = train_svr_reg( - data.X_train, data.y_train, data.X_val, data.y_val, best_params - ) - model_path = os.path.join(out_dir, "best_model_svr.joblib") - joblib.dump(model, model_path) - - else: - raise ValueError(model_name) - - save_predictions_csv(out_dir, "train", data.y_train, p_tr, data.seq_train) - save_predictions_csv(out_dir, "val", data.y_val, p_va, data.seq_val) - - plot_regression_diagnostics(out_dir, data.y_val, p_va) - - summary = [ - "=" * 72, - f"MODEL: {model_name}", - f"Best trial: {best.number}", - f"Val Spearman rho (objective): {best_rho:.6f}", - f"Val RMSE: {best_rmse:.6f}", - f"Val MAE: {best_mae:.6f}", - f"Val R2: {best_r2:.6f}", - f"Model saved to: {model_path}", - "Best params:", - json.dumps(best_params, indent=2), - "=" * 72, - ] - with open(os.path.join(out_dir, "optimization_summary.txt"), "w") as f: - f.write("\n".join(summary)) - print("\n".join(summary)) - - -if __name__ == "__main__": - import argparse - parser = argparse.ArgumentParser() - parser.add_argument("--dataset_path", type=str, required=True) - parser.add_argument("--out_dir", type=str, required=True) - parser.add_argument("--model", type=str, choices=["xgb_reg", "enet_gpu", "svr"], required=True) - parser.add_argument("--n_trials", type=int, default=200) - parser.add_argument("--no_standardize", action="store_true", help="Disable StandardScaler on X") - args = parser.parse_args() - - run_optuna_and_refit( - dataset_path=args.dataset_path, - out_dir=args.out_dir, - model_name=args.model, - n_trials=args.n_trials, - standardize_X=(not args.no_standardize), - ) diff --git a/training_classifiers/.ipynb_checkpoints/train_nn-checkpoint.py b/training_classifiers/.ipynb_checkpoints/train_nn-checkpoint.py deleted file mode 100644 index 2fcdee9d13edebcf9bae604dc47b4195a5577d8c..0000000000000000000000000000000000000000 --- a/training_classifiers/.ipynb_checkpoints/train_nn-checkpoint.py +++ /dev/null @@ -1,426 +0,0 @@ -import numpy as np -import torch -from torch.utils.data import DataLoader -from datasets import load_from_disk, DatasetDict -from sklearn.metrics import roc_auc_score, precision_recall_curve, f1_score -import torch.nn as nn -import optuna -import os -from typing import Dict, Any, Tuple, Optional -import matplotlib.pyplot as plt -from sklearn.metrics import ( - f1_score, roc_auc_score, average_precision_score, - precision_recall_curve, roc_curve -) -import json -import joblib -import pandas as pd -import time - -def infer_in_dim_from_unpooled_ds(ds) -> int: - ex = ds[0] - # ex["embedding"] is (L, H) list/array - return int(len(ex["embedding"][0])) - -def load_split(dataset_path): - ds = load_from_disk(dataset_path) - - if isinstance(ds, DatasetDict): - return ds["train"], ds["val"] - - raise ValueError("Expected DatasetDict with 'train' and 'val' splits") - -def collate_unpooled(batch): - # batch: list of dicts - lengths = [int(x["length"]) for x in batch] - Lmax = max(lengths) - H = len(batch[0]["embedding"][0]) # 1280 - - X = torch.zeros(len(batch), Lmax, H, dtype=torch.float32) - M = torch.zeros(len(batch), Lmax, dtype=torch.bool) - y = torch.tensor([x["label"] for x in batch], dtype=torch.float32) - - for i, x in enumerate(batch): - emb = torch.tensor(x["embedding"], dtype=torch.float32) # (L, H) - L = emb.shape[0] - X[i, :L] = emb - if "attention_mask" in x: - m = torch.tensor(x["attention_mask"], dtype=torch.bool) - M[i, :L] = m[:L] - else: - M[i, :L] = True - - return X, M, y - -# ======================== Helper functions ========================================= -def save_predictions_csv( - out_dir: str, - split_name: str, - y_true: np.ndarray, - y_prob: np.ndarray, - threshold: float, - sequences: Optional[np.ndarray] = None, -): - os.makedirs(out_dir, exist_ok=True) - df = pd.DataFrame({ - "y_true": y_true.astype(int), - "y_prob": y_prob.astype(float), - "y_pred": (y_prob >= threshold).astype(int), - }) - if sequences is not None: - df.insert(0, "sequence", sequences) - df.to_csv(os.path.join(out_dir, f"{split_name}_predictions.csv"), index=False) - - -def plot_curves(out_dir: str, y_true: np.ndarray, y_prob: np.ndarray): - os.makedirs(out_dir, exist_ok=True) - - # PR - precision, recall, _ = precision_recall_curve(y_true, y_prob) - plt.figure() - plt.plot(recall, precision) - plt.xlabel("Recall") - plt.ylabel("Precision") - plt.title("Precision-Recall Curve") - plt.tight_layout() - plt.savefig(os.path.join(out_dir, "pr_curve.png")) - plt.close() - - # ROC - fpr, tpr, _ = roc_curve(y_true, y_prob) - plt.figure() - plt.plot(fpr, tpr) - plt.xlabel("False Positive Rate") - plt.ylabel("True Positive Rate") - plt.title("ROC Curve") - plt.tight_layout() - plt.savefig(os.path.join(out_dir, "roc_curve.png")) - plt.close() - -# ======================== Shared OPTUNA training scheme ========================================= -def best_f1_threshold(y_true, y_prob): - p, r, thr = precision_recall_curve(y_true, y_prob) - f1s = (2*p[:-1]*r[:-1])/(p[:-1]+r[:-1]+1e-12) - i = int(np.nanargmax(f1s)) - return float(thr[i]), float(f1s[i]) - -@torch.no_grad() -def eval_probs(model, loader, device): - model.eval() - ys, ps = [], [] - for X, M, y in loader: - X, M = X.to(device), M.to(device) - logits = model(X, M) - prob = torch.sigmoid(logits).detach().cpu().numpy() - ys.append(y.numpy()) - ps.append(prob) - return np.concatenate(ys), np.concatenate(ps) - -def train_one_epoch(model, loader, optim, criterion, device): - model.train() - for X, M, y in loader: - X, M, y = X.to(device), M.to(device), y.to(device) - optim.zero_grad(set_to_none=True) - logits = model(X, M) - loss = criterion(logits, y) - loss.backward() - optim.step() - -# ======================== MLP ========================================= -# Still need mean pooling along lengths -class MaskedMeanPool(nn.Module): - def forward(self, X, M): # X: (B,L,H), M: (B,L) - Mf = M.unsqueeze(-1).float() - denom = Mf.sum(dim=1).clamp(min=1.0) - return (X * Mf).sum(dim=1) / denom # (B,H) - -class MLPClassifier(nn.Module): - def __init__(self, in_dim, hidden=512, dropout=0.1): - super().__init__() - self.pool = MaskedMeanPool() - self.net = nn.Sequential( - nn.Linear(in_dim, hidden), - nn.GELU(), - nn.Dropout(dropout), - nn.Linear(hidden, 1), - ) - def forward(self, X, M): - z = self.pool(X, M) - return self.net(z).squeeze(-1) # logits - -# ======================== CNN ========================================= -# Treat 1280 dimensions as channels -class CNNClassifier(nn.Module): - def __init__(self, in_ch, c=256, k=5, layers=2, dropout=0.1): - super().__init__() - blocks = [] - ch = in_ch - for _ in range(layers): - blocks += [ - nn.Conv1d(ch, c, kernel_size=k, padding=k//2), - nn.GELU(), - nn.Dropout(dropout), - ] - ch = c - self.conv = nn.Sequential(*blocks) - self.head = nn.Linear(c, 1) - - def forward(self, X, M): - # X: (B,L,H) -> (B,H,L) - Xc = X.transpose(1, 2) - Y = self.conv(Xc).transpose(1, 2) # (B,L,C) - - # masked mean pool over L - Mf = M.unsqueeze(-1).float() - denom = Mf.sum(dim=1).clamp(min=1.0) - pooled = (Y * Mf).sum(dim=1) / denom # (B,C) - return self.head(pooled).squeeze(-1) - -# ========================== Transformer ==================================== -class TransformerClassifier(nn.Module): - def __init__(self, in_dim, d_model=256, nhead=8, layers=2, ff=512, dropout=0.1): - super().__init__() - self.proj = nn.Linear(in_dim, d_model) - enc_layer = nn.TransformerEncoderLayer( - d_model=d_model, nhead=nhead, dim_feedforward=ff, - dropout=dropout, batch_first=True, activation="gelu" - ) - self.enc = nn.TransformerEncoder(enc_layer, num_layers=layers) - self.head = nn.Linear(d_model, 1) - - def forward(self, X, M): - # src_key_padding_mask: True = pad positions - pad_mask = ~M - Z = self.proj(X) # (B,L,d) - Z = self.enc(Z, src_key_padding_mask=pad_mask) # (B,L,d) - - Mf = M.unsqueeze(-1).float() - denom = Mf.sum(dim=1).clamp(min=1.0) - pooled = (Z * Mf).sum(dim=1) / denom - return self.head(pooled).squeeze(-1) - -# ========================== OPTUNA ==================================== - -def objective_nn(trial, model_name, train_ds, val_ds, device="cuda:0"): - # hyperparams shared - lr = trial.suggest_float("lr", 1e-5, 3e-3, log=True) - wd = trial.suggest_float("weight_decay", 1e-8, 1e-2, log=True) - dropout = trial.suggest_float("dropout", 0.0, 0.5) - batch_size = trial.suggest_categorical("batch_size", [16, 32, 64]) - - train_loader = DataLoader(train_ds, batch_size=batch_size, shuffle=True, - collate_fn=collate_unpooled, num_workers=4, pin_memory=True) - val_loader = DataLoader(val_ds, batch_size=64, shuffle=False, - collate_fn=collate_unpooled, num_workers=4, pin_memory=True) - - in_dim = infer_in_dim_from_unpooled_ds(train_ds) - - if model_name == "mlp": - hidden = trial.suggest_categorical("hidden", [256, 512, 1024, 2048]) - model = MLPClassifier(in_dim=in_dim, hidden=hidden, dropout=dropout) - elif model_name == "cnn": - c = trial.suggest_categorical("channels", [128, 256, 512]) - k = trial.suggest_categorical("kernel", [3, 5, 7]) - layers = trial.suggest_int("layers", 1, 4) - model = CNNClassifier(in_ch=in_dim, c=c, k=k, layers=layers, dropout=dropout) - elif model_name == "transformer": - d = trial.suggest_categorical("d_model", [128, 256, 384]) - nhead = trial.suggest_categorical("nhead", [4, 8]) - layers = trial.suggest_int("layers", 1, 4) - ff = trial.suggest_categorical("ff", [256, 512, 1024, 1536]) - model = TransformerClassifier(in_dim=in_dim, d_model=d, nhead=nhead, layers=layers, ff=ff, dropout=dropout) - else: - raise ValueError(model_name) - - model = model.to(device) - - # class imbalance handling - ytr = np.asarray(train_ds["label"], dtype=np.int64) - pos = ytr.sum() - neg = len(ytr) - pos - pos_weight = torch.tensor([neg / max(pos, 1)], device=device, dtype=torch.float32) - criterion = torch.nn.BCEWithLogitsLoss(pos_weight=pos_weight) - - optim = torch.optim.AdamW(model.parameters(), lr=lr, weight_decay=wd) - - best_f1 = -1.0 - patience = 8 - bad = 0 - - for epoch in range(1, 51): - train_one_epoch(model, train_loader, optim, criterion, device) - - y_true, y_prob = eval_probs(model, val_loader, device) - auc = roc_auc_score(y_true, y_prob) - - thr, f1 = best_f1_threshold(y_true, y_prob) - - trial.set_user_attr("val_auc", float(auc)) - trial.set_user_attr("val_f1", float(f1)) - trial.set_user_attr("val_thr", float(thr)) - - # prune - trial.report(f1, epoch) - if trial.should_prune(): - raise optuna.TrialPruned() - - if f1 > best_f1 + 1e-4: - best_f1 = f1 - bad = 0 - else: - bad += 1 - if bad >= patience: - break - - return best_f1 - -def run_optuna_and_refit_nn(dataset_path: str, out_dir: str, model_name: str, n_trials: int = 50, device="cuda:0"): - os.makedirs(out_dir, exist_ok=True) - - train_ds, val_ds = load_split(dataset_path) - print(f"[Data] Train: {len(train_ds)}, Val: {len(val_ds)}") - - study = optuna.create_study(direction="maximize", pruner=optuna.pruners.MedianPruner()) - study.optimize(lambda trial: objective_nn(trial, model_name, train_ds, val_ds, device=device), n_trials=n_trials) - - trials_df = study.trials_dataframe() - trials_df.to_csv(os.path.join(out_dir, "study_trials.csv"), index=False) - - best = study.best_trial - best_params = dict(best.params) - best_f1_optuna = float(best.value) - best_auc_optuna = float(best.user_attrs.get("val_auc", np.nan)) - best_thr = float(best.user_attrs.get("val_thr", 0.5)) - - in_dim = infer_in_dim_from_unpooled_ds(train_ds) - - # --- Refit best model --- - batch_size = int(best_params.get("batch_size", 32)) - train_loader = DataLoader(train_ds, batch_size=batch_size, shuffle=True, - collate_fn=collate_unpooled, num_workers=4, pin_memory=True) - val_loader = DataLoader(val_ds, batch_size=64, shuffle=False, - collate_fn=collate_unpooled, num_workers=4, pin_memory=True) - - # Rebuild - dropout = float(best_params.get("dropout", 0.1)) - if model_name == "mlp": - model = MLPClassifier( - in_dim=in_dim, - hidden=int(best_params["hidden"]), - dropout=dropout, - ) - - elif model_name == "cnn": - model = CNNClassifier( - in_ch=in_dim, - c=int(best_params["channels"]), - k=int(best_params["kernel"]), - layers=int(best_params["layers"]), - dropout=dropout, - ) - - elif model_name == "transformer": - model = TransformerClassifier( - in_dim=in_dim, - d_model=int(best_params["d_model"]), - nhead=int(best_params["nhead"]), - layers=int(best_params["layers"]), - ff=int(best_params["ff"]), - dropout=dropout, - ) - else: - raise ValueError(model_name) - - model = model.to(device) - - # loss + optimizer - ytr = np.asarray(train_ds["label"], dtype=np.int64) - pos = ytr.sum() - neg = len(ytr) - pos - pos_weight = torch.tensor([neg / max(pos, 1)], device=device, dtype=torch.float32) - criterion = torch.nn.BCEWithLogitsLoss(pos_weight=pos_weight) - - lr = float(best_params["lr"]) - wd = float(best_params["weight_decay"]) - optim = torch.optim.AdamW(model.parameters(), lr=lr, weight_decay=wd) - - # train longer with early stopping on AUC - best_f1_seen, bad, patience = -1.0, 0, 12 - best_state = None - best_thr_seen = 0.5 - best_auc_seen = -1.0 - - for epoch in range(1, 151): - train_one_epoch(model, train_loader, optim, criterion, device) - - y_true, y_prob = eval_probs(model, val_loader, device) - auc = roc_auc_score(y_true, y_prob) - thr, f1 = best_f1_threshold(y_true, y_prob) - - if f1 > best_f1_seen + 1e-4: - best_f1_seen = f1 - best_thr_seen = thr - best_auc_seen = auc - bad = 0 - best_state = {k: v.detach().cpu().clone() for k, v in model.state_dict().items()} - else: - bad += 1 - if bad >= patience: - break - - if best_state is not None: - model.load_state_dict(best_state) - - # final preds + threshold picked on val - y_true_val, y_prob_val = eval_probs(model, val_loader, device) - best_thr_final, best_f1_final = best_f1_threshold(y_true_val, y_prob_val) - - # save model - model_path = os.path.join(out_dir, "best_model.pt") - torch.save({"state_dict": model.state_dict(), "best_params": best_params}, model_path) - - # train preds - y_true_tr, y_prob_tr = eval_probs(model, DataLoader(train_ds, batch_size=64, shuffle=False, - collate_fn=collate_unpooled, num_workers=4, pin_memory=True), device) - - save_predictions_csv(out_dir, "train", y_true_tr, y_prob_tr, best_thr_final, - sequences=np.asarray(train_ds["sequence"]) if "sequence" in train_ds.column_names else None) - save_predictions_csv(out_dir, "val", y_true_val, y_prob_val, best_thr_final, - sequences=np.asarray(val_ds["sequence"]) if "sequence" in val_ds.column_names else None) - - plot_curves(out_dir, y_true_val, y_prob_val) - - summary = [ - "=" * 72, - f"MODEL: {model_name}", - - # Optuna results (objective = F1) - f"Best Optuna F1 (objective): {best_f1_optuna:.4f}", - f"Best Optuna AUC (val, recorded): {best_auc_optuna:.4f}", - f"Best Optuna threshold (val): {best_thr:.4f}", - - # Refit results - f"Refit best AUC (val): {best_auc_seen:.4f}", - f"Refit best F1@thr (val): {best_f1_final:.4f} at thr={best_thr_final:.4f}", - - "Best params:", - json.dumps(best_params, indent=2), - f"Saved model: {model_path}", - "=" * 72, - ] - - with open(os.path.join(out_dir, "optimization_summary.txt"), "w") as f: - f.write("\n".join(summary)) - print("\n".join(summary)) - -if __name__ == "__main__": - import argparse - parser = argparse.ArgumentParser() - parser.add_argument("--dataset_path", type=str, required=True) - parser.add_argument("--out_dir", type=str, required=True) - parser.add_argument("--model", type=str, choices=["mlp", "cnn", "transformer"], required=True) - parser.add_argument("--n_trials", type=int, default=50) - args = parser.parse_args() - - if args.model in ["mlp", "cnn", "transformer"]: - run_optuna_and_refit_nn(args.dataset_path, args.out_dir, args.model, args.n_trials, device="cuda:0") diff --git a/training_classifiers/.ipynb_checkpoints/train_nn_regression-checkpoint.py b/training_classifiers/.ipynb_checkpoints/train_nn_regression-checkpoint.py deleted file mode 100644 index f68835b18c903c546fc39862a31253d0c249f69e..0000000000000000000000000000000000000000 --- a/training_classifiers/.ipynb_checkpoints/train_nn_regression-checkpoint.py +++ /dev/null @@ -1,420 +0,0 @@ -import os, json, time -import numpy as np -import pandas as pd -import matplotlib.pyplot as plt - -import torch -import torch.nn as nn -from torch.utils.data import DataLoader -from datasets import load_from_disk, DatasetDict -import optuna -from dataclasses import dataclass -from typing import Dict, Any, Tuple, Optional -from sklearn.metrics import mean_squared_error, mean_absolute_error, r2_score -from scipy.stats import spearmanr -from torch.cuda.amp import autocast -from torch.cuda.amp import autocast, GradScaler -scaler = GradScaler(enabled=torch.cuda.is_available()) -from lightning.pytorch import seed_everything -seed_everything(1986) - - -def load_split(dataset_path): - ds = load_from_disk(dataset_path) - if isinstance(ds, DatasetDict): - return ds["train"], ds["val"] - raise ValueError("Expected DatasetDict with 'train' and 'val' splits") - -def collate_unpooled_reg(batch): - lengths = [int(x["length"]) for x in batch] - Lmax = max(lengths) - H = len(batch[0]["embedding"][0]) - - X = torch.zeros(len(batch), Lmax, H, dtype=torch.float32) - M = torch.zeros(len(batch), Lmax, dtype=torch.bool) - y = torch.tensor([float(x["label"]) for x in batch], dtype=torch.float32) - - for i, x in enumerate(batch): - emb = torch.tensor(x["embedding"], dtype=torch.float32) # (L,H) - L = emb.shape[0] - X[i, :L] = emb - if "attention_mask" in x: - m = torch.tensor(x["attention_mask"], dtype=torch.bool) - M[i, :L] = m[:L] - else: - M[i, :L] = True - return X, M, y - -def infer_in_dim(ds) -> int: - ex = ds[0] - return int(len(ex["embedding"][0])) - -# ============================ -# Metrics -# ============================ -def safe_spearmanr(y_true: np.ndarray, y_pred: np.ndarray) -> float: - rho = spearmanr(y_true, y_pred).correlation - if rho is None or np.isnan(rho): - return 0.0 - return float(rho) - -def eval_regression(y_true: np.ndarray, y_pred: np.ndarray) -> Dict[str, float]: - # ---- RMSE ---- - try: - from sklearn.metrics import root_mean_squared_error - rmse = root_mean_squared_error(y_true, y_pred) - except Exception: - mse = mean_squared_error(y_true, y_pred) - rmse = float(np.sqrt(mse)) - - mae = float(mean_absolute_error(y_true, y_pred)) - r2 = float(r2_score(y_true, y_pred)) - rho = float(safe_spearmanr(y_true, y_pred)) - return {"rmse": float(rmse), "mae": mae, "r2": r2, "spearman_rho": rho} - - -# ============================ -# Models -# ============================ -class MaskedMeanPool(nn.Module): - def forward(self, X, M): - Mf = M.unsqueeze(-1).float() - denom = Mf.sum(dim=1).clamp(min=1.0) - return (X * Mf).sum(dim=1) / denom - -class MLPRegressor(nn.Module): - def __init__(self, in_dim, hidden=512, dropout=0.1): - super().__init__() - self.pool = MaskedMeanPool() - self.net = nn.Sequential( - nn.Linear(in_dim, hidden), - nn.GELU(), - nn.Dropout(dropout), - nn.Linear(hidden, 1), - ) - def forward(self, X, M): - z = self.pool(X, M) - return self.net(z).squeeze(-1) # y_pred - -class CNNRegressor(nn.Module): - def __init__(self, in_ch, c=256, k=5, layers=2, dropout=0.1): - super().__init__() - blocks = [] - ch = in_ch - for _ in range(layers): - blocks += [ - nn.Conv1d(ch, c, kernel_size=k, padding=k//2), - nn.GELU(), - nn.Dropout(dropout), - ] - ch = c - self.conv = nn.Sequential(*blocks) - self.head = nn.Linear(c, 1) - - def forward(self, X, M): - Xc = X.transpose(1, 2) # (B,H,L) - Y = self.conv(Xc).transpose(1, 2) # (B,L,C) - Mf = M.unsqueeze(-1).float() - denom = Mf.sum(dim=1).clamp(min=1.0) - pooled = (Y * Mf).sum(dim=1) / denom # (B,C) - return self.head(pooled).squeeze(-1) - -class TransformerRegressor(nn.Module): - def __init__(self, in_dim, d_model=256, nhead=8, layers=2, ff=512, dropout=0.1): - super().__init__() - self.proj = nn.Linear(in_dim, d_model) - enc_layer = nn.TransformerEncoderLayer( - d_model=d_model, nhead=nhead, dim_feedforward=ff, - dropout=dropout, batch_first=True, activation="gelu" - ) - self.enc = nn.TransformerEncoder(enc_layer, num_layers=layers) - self.head = nn.Linear(d_model, 1) - - def forward(self, X, M): - pad_mask = ~M - Z = self.proj(X) - Z = self.enc(Z, src_key_padding_mask=pad_mask) - Mf = M.unsqueeze(-1).float() - denom = Mf.sum(dim=1).clamp(min=1.0) - pooled = (Z * Mf).sum(dim=1) / denom - return self.head(pooled).squeeze(-1) - -# ============================ -# Train / eval -# ============================ -@torch.no_grad() -def eval_preds(model, loader, device): - model.eval() - ys, ps = [], [] - for X, M, y in loader: - X, M = X.to(device), M.to(device) - pred = model(X, M).detach().cpu().numpy() - ys.append(y.numpy()) - ps.append(pred) - return np.concatenate(ys), np.concatenate(ps) - -def train_one_epoch_reg(model, loader, optim, criterion, device): - model.train() - for X, M, y in loader: - X, M, y = X.to(device), M.to(device), y.to(device) - optim.zero_grad(set_to_none=True) - with autocast(enabled=torch.cuda.is_available()): - pred = model(X, M) - loss = criterion(pred, y) - scaler.scale(loss).backward() - scaler.step(optim) - scaler.update() - -# ============================ -# Saving + plots -# ============================ -def save_predictions_csv(out_dir, split_name, y_true, y_pred, sequences=None): - os.makedirs(out_dir, exist_ok=True) - df = pd.DataFrame({ - "y_true": y_true.astype(float), - "y_pred": y_pred.astype(float), - "residual": (y_true - y_pred).astype(float), - }) - if sequences is not None: - df.insert(0, "sequence", sequences) - df.to_csv(os.path.join(out_dir, f"{split_name}_predictions.csv"), index=False) - -def plot_regression_diagnostics(out_dir, y_true, y_pred): - os.makedirs(out_dir, exist_ok=True) - - plt.figure() - plt.scatter(y_true, y_pred, s=8, alpha=0.5) - plt.xlabel("y_true"); plt.ylabel("y_pred") - plt.title("Predicted vs True") - plt.tight_layout() - plt.savefig(os.path.join(out_dir, "pred_vs_true.png")) - plt.close() - - resid = y_true - y_pred - plt.figure() - plt.hist(resid, bins=50) - plt.xlabel("residual (y_true - y_pred)"); plt.ylabel("count") - plt.title("Residual Histogram") - plt.tight_layout() - plt.savefig(os.path.join(out_dir, "residual_hist.png")) - plt.close() - - plt.figure() - plt.scatter(y_pred, resid, s=8, alpha=0.5) - plt.xlabel("y_pred"); plt.ylabel("residual") - plt.title("Residuals vs Prediction") - plt.tight_layout() - plt.savefig(os.path.join(out_dir, "residual_vs_pred.png")) - plt.close() - -# ============================ -# Optuna objective -# ============================ -def score_from_metrics(metrics: Dict[str, float], objective: str) -> float: - if objective == "spearman": - return metrics["spearman_rho"] - if objective == "r2": - return metrics["r2"] - if objective == "neg_rmse": - return -metrics["rmse"] - raise ValueError(f"Unknown objective={objective}") - -def objective_nn_reg(trial, model_name, train_ds, val_ds, device="cuda:0", objective="spearman"): - lr = trial.suggest_float("lr", 1e-5, 3e-3, log=True) - wd = trial.suggest_float("weight_decay", 1e-10, 1e-2, log=True) - dropout = trial.suggest_float("dropout", 0.0, 0.5) - batch_size = trial.suggest_categorical("batch_size", [16, 32, 64]) - - in_dim = infer_in_dim(train_ds) - - train_loader = DataLoader(train_ds, batch_size=batch_size, shuffle=True, - collate_fn=collate_unpooled_reg, num_workers=4, pin_memory=True) - val_loader = DataLoader(val_ds, batch_size=64, shuffle=False, - collate_fn=collate_unpooled_reg, num_workers=4, pin_memory=True) - - if model_name == "mlp": - hidden = trial.suggest_categorical("hidden", [256, 512, 1024, 2048]) - model = MLPRegressor(in_dim=in_dim, hidden=hidden, dropout=dropout) - elif model_name == "cnn": - c = trial.suggest_categorical("channels", [128, 256, 512]) - k = trial.suggest_categorical("kernel", [3, 5, 7]) - layers = trial.suggest_int("layers", 1, 4) - model = CNNRegressor(in_ch=in_dim, c=c, k=k, layers=layers, dropout=dropout) - elif model_name == "transformer": - d = trial.suggest_categorical("d_model", [128, 256, 384]) - nhead = trial.suggest_categorical("nhead", [4, 8]) - layers = trial.suggest_int("layers", 1, 4) - ff = trial.suggest_categorical("ff", [256, 512, 1024, 1536]) - model = TransformerRegressor(in_dim=in_dim, d_model=d, nhead=nhead, layers=layers, ff=ff, dropout=dropout) - else: - raise ValueError(model_name) - - model = model.to(device) - - loss_name = trial.suggest_categorical("loss", ["mse", "huber"]) - if loss_name == "mse": - criterion = nn.MSELoss() - else: - delta = trial.suggest_float("huber_delta", 0.5, 5.0, log=True) - criterion = nn.HuberLoss(delta=delta) - - optim = torch.optim.AdamW(model.parameters(), lr=lr, weight_decay=wd) - - best_score = -1e18 - patience = 10 - bad = 0 - - for epoch in range(1, 61): - train_one_epoch_reg(model, train_loader, optim, criterion, device) - - y_true, y_pred = eval_preds(model, val_loader, device) - metrics = eval_regression(y_true, y_pred) - score = score_from_metrics(metrics, objective) - - # log attrs - for k, v in metrics.items(): - trial.set_user_attr(f"val_{k}", float(v)) - - trial.report(score, epoch) - if trial.should_prune(): - raise optuna.TrialPruned() - - if score > best_score + 1e-6: - best_score = score - bad = 0 - else: - bad += 1 - if bad >= patience: - break - - return float(best_score) - -# ============================ -# Main runner -# ============================ -def run_optuna_and_refit_nn_reg(dataset_path, out_dir, model_name, n_trials=80, device="cuda:0", - objective="spearman"): - os.makedirs(out_dir, exist_ok=True) - - train_ds, val_ds = load_split(dataset_path) - print(f"[Data] Train: {len(train_ds)}, Val: {len(val_ds)}") - - study = optuna.create_study(direction="maximize", pruner=optuna.pruners.MedianPruner()) - study.optimize(lambda t: objective_nn_reg(t, model_name, train_ds, val_ds, device=device, objective=objective), - n_trials=n_trials) - - trials_df = study.trials_dataframe() - trials_df.to_csv(os.path.join(out_dir, "study_trials.csv"), index=False) - - best = study.best_trial - best_params = dict(best.params) - - # rebuild model from best params - in_dim = infer_in_dim(train_ds) - dropout = float(best_params.get("dropout", 0.1)) - if model_name == "mlp": - model = MLPRegressor(in_dim=in_dim, hidden=int(best_params["hidden"]), dropout=dropout) - elif model_name == "cnn": - model = CNNRegressor(in_ch=in_dim, c=int(best_params["channels"]), - k=int(best_params["kernel"]), layers=int(best_params["layers"]), - dropout=dropout) - elif model_name == "transformer": - model = TransformerRegressor(in_dim=in_dim, d_model=int(best_params["d_model"]), - nhead=int(best_params["nhead"]), layers=int(best_params["layers"]), - ff=int(best_params["ff"]), dropout=dropout) - else: - raise ValueError(model_name) - - model = model.to(device) - - batch_size = int(best_params.get("batch_size", 32)) - train_loader = DataLoader(train_ds, batch_size=batch_size, shuffle=True, - collate_fn=collate_unpooled_reg, num_workers=4, pin_memory=True) - val_loader = DataLoader(val_ds, batch_size=64, shuffle=False, - collate_fn=collate_unpooled_reg, num_workers=4, pin_memory=True) - - # loss - if best_params.get("loss", "mse") == "mse": - criterion = nn.MSELoss() - else: - criterion = nn.HuberLoss(delta=float(best_params["huber_delta"])) - - optim = torch.optim.AdamW(model.parameters(), lr=float(best_params["lr"]), - weight_decay=float(best_params["weight_decay"])) - - # refit longer with early stopping on the SAME objective - best_score, bad, patience = -1e18, 0, 15 - best_state = None - - for epoch in range(1, 201): - train_one_epoch_reg(model, train_loader, optim, criterion, device) - - y_true, y_pred = eval_preds(model, val_loader, device) - metrics = eval_regression(y_true, y_pred) - score = score_from_metrics(metrics, objective) - - if score > best_score + 1e-6: - best_score = score - bad = 0 - best_state = {k: v.detach().cpu().clone() for k, v in model.state_dict().items()} - best_metrics = metrics - else: - bad += 1 - if bad >= patience: - break - - if best_state is not None: - model.load_state_dict(best_state) - - # preds - y_true_tr, y_pred_tr = eval_preds(model, DataLoader(train_ds, batch_size=64, shuffle=False, - collate_fn=collate_unpooled_reg, num_workers=4, pin_memory=True), device) - y_true_va, y_pred_va = eval_preds(model, val_loader, device) - - seq_train = np.asarray(train_ds["sequence"]) if "sequence" in train_ds.column_names else None - seq_val = np.asarray(val_ds["sequence"]) if "sequence" in val_ds.column_names else None - save_predictions_csv(out_dir, "train", y_true_tr, y_pred_tr, seq_train) - save_predictions_csv(out_dir, "val", y_true_va, y_pred_va, seq_val) - plot_regression_diagnostics(out_dir, y_true_va, y_pred_va) - - # save model - model_path = os.path.join(out_dir, "best_model.pt") - torch.save({"state_dict": model.state_dict(), "best_params": best_params, "in_dim": in_dim}, model_path) - - summary = [ - "=" * 72, - f"MODEL: {model_name}", - f"OPTUNA objective: {objective} (direction=maximize)", - f"Best trial: {best.number}", - "Best val metrics:", - json.dumps({k: float(v) for k, v in best_metrics.items()}, indent=2), - f"Saved model: {model_path}", - "Best params:", - json.dumps(best_params, indent=2), - "=" * 72, - ] - with open(os.path.join(out_dir, "optimization_summary.txt"), "w") as f: - f.write("\n".join(summary)) - print("\n".join(summary)) - - -if __name__ == "__main__": - import argparse - parser = argparse.ArgumentParser() - parser.add_argument("--dataset_path", type=str, required=True) - parser.add_argument("--out_dir", type=str, required=True) - parser.add_argument("--model", type=str, choices=["mlp","cnn","transformer"], required=True) - parser.add_argument("--n_trials", type=int, default=80) - parser.add_argument("--objective", type=str, default="spearman", - choices=["spearman","neg_rmse","r2"]) - parser.add_argument("--device", type=str, default="cuda:0") - args = parser.parse_args() - - run_optuna_and_refit_nn_reg( - dataset_path=args.dataset_path, - out_dir=args.out_dir, - model_name=args.model, - n_trials=args.n_trials, - device=args.device, - objective=args.objective, - ) diff --git a/training_classifiers/binding_affinity/val_smiles_pooled.csv b/training_classifiers/binding_affinity/val_smiles_pooled.csv deleted file mode 100644 index 6e6600d4db17c05d712c43f2d13d4c68a34c6ac3..0000000000000000000000000000000000000000 --- a/training_classifiers/binding_affinity/val_smiles_pooled.csv +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:5410a45a7b65def6cfb94c167b07537abd33b5aac4ecdffe162b7ce4e9bc3d19 -size 36525 diff --git a/training_classifiers/binding_affinity/val_smiles_unpooled.csv b/training_classifiers/binding_affinity/val_smiles_unpooled.csv deleted file mode 100644 index 390d7158ca046839746edb4e77f763a9ec85a98c..0000000000000000000000000000000000000000 --- a/training_classifiers/binding_affinity/val_smiles_unpooled.csv +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:cdf71fbb3e7b3b8e8dbfe4ed45b32a2da0049df851f09ee32564825f626cb86c -size 37187 diff --git a/training_classifiers/binding_affinity/val_wt_pooled.csv b/training_classifiers/binding_affinity/val_wt_pooled.csv deleted file mode 100644 index 78d4fb4ab7ff1fdb61e6de70a463c3d6b044b9f0..0000000000000000000000000000000000000000 --- a/training_classifiers/binding_affinity/val_wt_pooled.csv +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:b194e7b2b97258320323021b3ffe6143133070212a0215ade22fa91b87a3a861 -size 33224 diff --git a/training_classifiers/binding_affinity/val_wt_unpooled.csv b/training_classifiers/binding_affinity/val_wt_unpooled.csv deleted file mode 100644 index 55889ae4eed92474bffb9338e8ffd43ef8830b32..0000000000000000000000000000000000000000 --- a/training_classifiers/binding_affinity/val_wt_unpooled.csv +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:051325790047e749fbf1daf7bf25a08178297b0c37acaf9439816d09f2b6c1e3 -size 33826 diff --git a/training_classifiers/binding_affinity/wt_smiles_pooled/best_model.pt b/training_classifiers/binding_affinity/wt_smiles_pooled/best_model.pt deleted file mode 100755 index f0054772eb167b8a80df2ed30d26fae26ec141c8..0000000000000000000000000000000000000000 --- a/training_classifiers/binding_affinity/wt_smiles_pooled/best_model.pt +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:12f956a7bf04ed602c11fd275377afa73f3f0af1982dbe06c607d8ada304b01c -size 21617397 diff --git a/training_classifiers/binding_affinity/wt_smiles_unpooled/best_model.pt b/training_classifiers/binding_affinity/wt_smiles_unpooled/best_model.pt deleted file mode 100755 index 0c2680c70d268e36c11885469383123db038d530..0000000000000000000000000000000000000000 --- a/training_classifiers/binding_affinity/wt_smiles_unpooled/best_model.pt +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:3d7ae3d2190b034352a65bda1bce86aa5a96ce3daf74cf10a166f8d9e9af51f0 -size 181183221 diff --git a/training_classifiers/binding_affinity/wt_wt_pooled/.ipynb_checkpoints/optuna_trials-checkpoint.csv b/training_classifiers/binding_affinity/wt_wt_pooled/.ipynb_checkpoints/optuna_trials-checkpoint.csv deleted file mode 100644 index f65a6f23333736a958995876a27413a8c40df540..0000000000000000000000000000000000000000 --- a/training_classifiers/binding_affinity/wt_wt_pooled/.ipynb_checkpoints/optuna_trials-checkpoint.csv +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:b685b92714882d618b42b582000574d83c3be2fbecbec5e0de6b5476948b96c5 -size 40700 diff --git a/training_classifiers/half_life/cnn_smiles/cv_oof_predictions.csv b/training_classifiers/half_life/cnn_smiles/cv_oof_predictions.csv deleted file mode 100644 index 248e36b07bfcde4c0bdbd19440e2b620069df27e..0000000000000000000000000000000000000000 --- a/training_classifiers/half_life/cnn_smiles/cv_oof_predictions.csv +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:0a8a57d44cac3fcd701b550a4eaf9e29910540bfb7580a9b8ee997a7227375d2 -size 13748 diff --git a/training_classifiers/half_life/cnn_unpooled_peptideclm/best_model.pt b/training_classifiers/half_life/cnn_unpooled_peptideclm/best_model.pt deleted file mode 100755 index e596dccb7ab47aae44bbd4d14d4f6cd53e540478..0000000000000000000000000000000000000000 --- a/training_classifiers/half_life/cnn_unpooled_peptideclm/best_model.pt +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:9eaaafffe02663f7cfe67fde25cdebd7d4315af69b393b433c4291b700bc5063 -size 16525563 diff --git a/training_classifiers/half_life/cnn_unpooled_smiles/cv_oof_predictions.csv b/training_classifiers/half_life/cnn_unpooled_smiles/cv_oof_predictions.csv deleted file mode 100644 index 0fe7bf21e9223cec19ff1173c95c1bacefe45b64..0000000000000000000000000000000000000000 --- a/training_classifiers/half_life/cnn_unpooled_smiles/cv_oof_predictions.csv +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:879d8c6f47b02c1ddd86fbe3982d8b0134167521f9f71d2450957dc3bbbb6bd1 -size 13705 diff --git a/training_classifiers/half_life/enet_gpu_smiles/cv_oof_predictions.csv b/training_classifiers/half_life/enet_gpu_smiles/cv_oof_predictions.csv deleted file mode 100644 index afcec704f093798c827bc33fd0b1ccf682dc6c48..0000000000000000000000000000000000000000 --- a/training_classifiers/half_life/enet_gpu_smiles/cv_oof_predictions.csv +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:fd5c84e9788e2db949c6be785f8539178e72fc6fa6bc703daf9574ad0622e0f1 -size 13649 diff --git a/training_classifiers/half_life/enet_peptideclm/smiles_halflife_best_enet.joblib b/training_classifiers/half_life/enet_peptideclm/smiles_halflife_best_enet.joblib deleted file mode 100755 index 96e92ffa524504c5b799adeebe6e1b4299b0561b..0000000000000000000000000000000000000000 --- a/training_classifiers/half_life/enet_peptideclm/smiles_halflife_best_enet.joblib +++ /dev/null @@ -1,3 +0,0 @@ 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a/training_classifiers/half_life/transformer_smiles/cv_oof_predictions.csv +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:6c6dcaff0d542c3a6bbaf499aba56e5f440c50aa18b55271ee85feb43851fe92 -size 13694 diff --git a/training_classifiers/half_life/transformer_unpooled_peptideclm/best_model.pt b/training_classifiers/half_life/transformer_unpooled_peptideclm/best_model.pt deleted file mode 100755 index 8f061db80e0383bc15e111b4ddaff01fd810d653..0000000000000000000000000000000000000000 --- a/training_classifiers/half_life/transformer_unpooled_peptideclm/best_model.pt +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:9a19240f8067e68a6e2eaff139f90b6d2f37ab5431197c5496894937c01918f7 -size 931353 diff --git a/training_classifiers/half_life/transformer_unpooled_smiles/cv_oof_predictions.csv b/training_classifiers/half_life/transformer_unpooled_smiles/cv_oof_predictions.csv deleted file mode 100644 index 2703bd95894a7d458e8affc37c027e70a0d76a17..0000000000000000000000000000000000000000 --- a/training_classifiers/half_life/transformer_unpooled_smiles/cv_oof_predictions.csv +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:7b1111c0b57288092ab97b940598b2d3b44c2ff5299fe55a50a2312d8c2e45af -size 13683 diff --git a/training_classifiers/half_life/transformer_wt_log/oof_pred_vs_true.png b/training_classifiers/half_life/transformer_wt_log/oof_pred_vs_true.png deleted file mode 100644 index bae5da30903c7ea8121ab5fbd2723e0865be3621..0000000000000000000000000000000000000000 Binary files a/training_classifiers/half_life/transformer_wt_log/oof_pred_vs_true.png and /dev/null differ diff --git a/training_classifiers/half_life/transformer_wt_log/oof_predictions.csv b/training_classifiers/half_life/transformer_wt_log/oof_predictions.csv deleted file mode 100644 index 42d18702fdd39bb336710f2e6daabaa3cf4720d5..0000000000000000000000000000000000000000 --- a/training_classifiers/half_life/transformer_wt_log/oof_predictions.csv +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:8ec7b8dee908ef43ba7633a887a988834e24f952711b906472e1b41b833de714 -size 14100 diff --git a/training_classifiers/half_life/transformer_wt_log/oof_residual_hist.png b/training_classifiers/half_life/transformer_wt_log/oof_residual_hist.png deleted file mode 100644 index 0ab83677a661406495c5c8200236a6f1cc1a5601..0000000000000000000000000000000000000000 Binary files a/training_classifiers/half_life/transformer_wt_log/oof_residual_hist.png and /dev/null differ diff --git a/training_classifiers/half_life/transformer_wt_log/oof_residual_vs_pred.png b/training_classifiers/half_life/transformer_wt_log/oof_residual_vs_pred.png deleted file mode 100644 index f3b71dd5221843a118b668c4ab0bc9c9585b8154..0000000000000000000000000000000000000000 Binary files a/training_classifiers/half_life/transformer_wt_log/oof_residual_vs_pred.png and /dev/null differ diff --git a/training_classifiers/half_life/transformer_wt_log/optimization_summary.txt b/training_classifiers/half_life/transformer_wt_log/optimization_summary.txt deleted file mode 100644 index 34a0d6cb82b84659c02eba0f14cf826a7b11edfa..0000000000000000000000000000000000000000 --- a/training_classifiers/half_life/transformer_wt_log/optimization_summary.txt +++ /dev/null @@ -1,33 +0,0 @@ -======================================================================== -MODEL: transformer -Dataset: /scratch/pranamlab/tong/data/halflife/halflife_embedding_unpooled -Target column: log_label -CV folds: 5 -Optuna objective: spearman (direction=maximize) -Best trial: 45 -OOF metrics: -{ - "rmse": 1.0389505624771118, - "mae": 0.722099244594574, - "r2": 0.30950748920440674, - "spearman_rho": 0.5818272477094295 -} -OOF score (spearman): 0.581827 -Best params: -{ - "lr": 0.0003603824115240561, - "weight_decay": 2.9442493502916885e-09, - "dropout": 0.3851371373367485, - "batch_size": 16 -} -Final refit epochs (all data): 15 -Saved final model: /scratch/pranamlab/tong/PeptiVerse/src/halflife/finetune_stability_transformer/final_model.pt -Benchmark (final model on full data): -{ - "n_samples": 130, - "wall_time_s": 1.9577592574059963, - "throughput_samples_per_s": 66.40244427818372, - "gpu_ms_per_sample": 0.28296443315652703, - "gpu_peak_mem_MB": 77.5693359375 -} -======================================================================== \ No newline at end of file diff --git a/training_classifiers/half_life/transformer_wt_log/study_trials.csv b/training_classifiers/half_life/transformer_wt_log/study_trials.csv deleted file mode 100644 index 3797608a3b016b34a687b41a5f1070ebec0b89fd..0000000000000000000000000000000000000000 --- a/training_classifiers/half_life/transformer_wt_log/study_trials.csv +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:5726f6b8541c7ca85eda9f0e526db0cb10156eadb2c440fd7a66f7a7d1209175 -size 10154 diff --git a/training_classifiers/half_life/transformer_wt_raw/oof_pred_vs_true.png b/training_classifiers/half_life/transformer_wt_raw/oof_pred_vs_true.png deleted file mode 100644 index 47a0478954b83386c6d5bd2b184e95c73ae82c55..0000000000000000000000000000000000000000 Binary files a/training_classifiers/half_life/transformer_wt_raw/oof_pred_vs_true.png and /dev/null differ diff --git a/training_classifiers/half_life/transformer_wt_raw/oof_predictions.csv b/training_classifiers/half_life/transformer_wt_raw/oof_predictions.csv deleted file mode 100644 index bef175e0e8fb5b35f8e6c5920ee4452819cb82a3..0000000000000000000000000000000000000000 --- a/training_classifiers/half_life/transformer_wt_raw/oof_predictions.csv +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:c3df70b094757f34fa380a28727877694fcb1ec367bbbef28c63b257ecec74e6 -size 13516 diff --git a/training_classifiers/half_life/transformer_wt_raw/oof_residual_hist.png b/training_classifiers/half_life/transformer_wt_raw/oof_residual_hist.png deleted file mode 100644 index 536629f921616d418859d906859d5cef47f77b6b..0000000000000000000000000000000000000000 Binary files a/training_classifiers/half_life/transformer_wt_raw/oof_residual_hist.png and /dev/null differ diff --git a/training_classifiers/half_life/transformer_wt_raw/oof_residual_vs_pred.png b/training_classifiers/half_life/transformer_wt_raw/oof_residual_vs_pred.png deleted file mode 100644 index 941ff642bca0902947f1df927c88254f6bbe4cc9..0000000000000000000000000000000000000000 Binary files a/training_classifiers/half_life/transformer_wt_raw/oof_residual_vs_pred.png and /dev/null differ diff --git a/training_classifiers/half_life/transformer_wt_raw/optimization_summary.txt b/training_classifiers/half_life/transformer_wt_raw/optimization_summary.txt deleted file mode 100644 index 003d85f398b8a09b1b496c50d1f04352f11a9edc..0000000000000000000000000000000000000000 --- a/training_classifiers/half_life/transformer_wt_raw/optimization_summary.txt +++ /dev/null @@ -1,33 +0,0 @@ -======================================================================== -MODEL: transformer -Dataset: /scratch/pranamlab/tong/data/halflife/halflife_embedding_unpooled -Target column: label -CV folds: 5 -Optuna objective: spearman (direction=maximize) -Best trial: 22 -OOF metrics: -{ - "rmse": 45.00321578979492, - "mae": 11.352466583251953, - "r2": 0.02070075273513794, - "spearman_rho": 0.3759734508605516 -} -OOF score (spearman): 0.375973 -Best params: -{ - "lr": 0.00019977882554167927, - "weight_decay": 1.102955470301081e-07, - "dropout": 1.2707176359392082e-05, - "batch_size": 16 -} -Final refit epochs (all data): 14 -Saved final model: /scratch/pranamlab/tong/PeptiVerse/src/halflife/finetune_stability_transformer_raw/final_model.pt -Benchmark (final model on full data): -{ - "n_samples": 130, - "wall_time_s": 1.6299039730802178, - "throughput_samples_per_s": 79.7593000244818, - "gpu_ms_per_sample": 0.23774326214423547, - "gpu_peak_mem_MB": 77.5693359375 -} -======================================================================== \ No newline at end of file diff --git a/training_classifiers/half_life/transformer_wt_raw/study_trials.csv b/training_classifiers/half_life/transformer_wt_raw/study_trials.csv deleted file mode 100644 index 0ebe9fcd98a7b6a5f6e0a26f2ba3986b2890a28f..0000000000000000000000000000000000000000 --- a/training_classifiers/half_life/transformer_wt_raw/study_trials.csv +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:7c38352854ad4142c02a4bcb33caee9fe8fa22fca86dcb8c17c05c24f3fa5bca -size 10895 diff --git a/training_classifiers/half_life/xgb_smiles/cv_oof_predictions.csv b/training_classifiers/half_life/xgb_smiles/cv_oof_predictions.csv deleted file mode 100644 index b1a75b8218c50a260d7a63deeb41c8d1a0d836c3..0000000000000000000000000000000000000000 --- 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a/training_classifiers/hemolysis/cnn_smiles/optimization_summary.txt b/training_classifiers/hemolysis/cnn_smiles/optimization_summary.txt deleted file mode 100644 index 7d1f596b860c51f9bfaac6001f323825ef685f2d..0000000000000000000000000000000000000000 --- a/training_classifiers/hemolysis/cnn_smiles/optimization_summary.txt +++ /dev/null @@ -1,19 +0,0 @@ -======================================================================== -MODEL: cnn -Best Optuna F1 (objective): 0.5290 -Best Optuna AUC (val, recorded): 0.7477 -Best Optuna threshold (val): 0.4518 -Refit best AUC (val): 0.7851 -Refit best F1@thr (val): 0.5366 at thr=0.5298 -Best params: -{ - "lr": 0.0002237456677696451, - "weight_decay": 0.0005722918417016266, - "dropout": 0.2697397384794115, - "batch_size": 16, - "channels": 512, - "kernel": 3, - "layers": 4 -} -Saved model: /vast/projects/pranam/lab/yz927/projects/Classifier_Weight/training_classifiers/hemolysis/cnn_smiles/best_model.pt 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a/training_classifiers/hemolysis/enet_gpu_smiles/.ipynb_checkpoints/optimization_summary-checkpoint.txt b/training_classifiers/hemolysis/enet_gpu_smiles/.ipynb_checkpoints/optimization_summary-checkpoint.txt deleted file mode 100644 index 4b9915c9eedc599aac93f5205a509470e2e623ca..0000000000000000000000000000000000000000 --- a/training_classifiers/hemolysis/enet_gpu_smiles/.ipynb_checkpoints/optimization_summary-checkpoint.txt +++ /dev/null @@ -1,17 +0,0 @@ -======================================================================== -MODEL: enet_gpu -Best trial: 183 -Best F1 (val @ best-threshold): 0.4811 -Val AUC: 0.7142 -Val AP: 0.3887 -Best threshold (picked on val): 0.2223 -Model saved to: /vast/projects/pranam/lab/yz927/projects/Classifier_Weight/training_classifiers/hemolysis/enet_gpu_smiles/best_model_cuml_enet.joblib -Best params: -{ - "C": 0.8025344361749603, - "l1_ratio": 0.563602030638676, - "class_weight": null, - "max_iter": 1366, - "tol": 0.004504639091877218 -} -======================================================================== \ No newline at end of file diff --git a/training_classifiers/hemolysis/enet_gpu_smiles/optimization_summary.txt b/training_classifiers/hemolysis/enet_gpu_smiles/optimization_summary.txt deleted file mode 100644 index 4b9915c9eedc599aac93f5205a509470e2e623ca..0000000000000000000000000000000000000000 --- a/training_classifiers/hemolysis/enet_gpu_smiles/optimization_summary.txt +++ /dev/null @@ -1,17 +0,0 @@ -======================================================================== -MODEL: enet_gpu -Best trial: 183 -Best F1 (val @ best-threshold): 0.4811 -Val AUC: 0.7142 -Val AP: 0.3887 -Best threshold (picked on val): 0.2223 -Model saved to: /vast/projects/pranam/lab/yz927/projects/Classifier_Weight/training_classifiers/hemolysis/enet_gpu_smiles/best_model_cuml_enet.joblib -Best params: -{ - "C": 0.8025344361749603, - "l1_ratio": 0.563602030638676, - "class_weight": null, - "max_iter": 1366, - "tol": 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index 2044043db5e55849acb11158abb7e1cd4c1b26ec..0000000000000000000000000000000000000000 --- a/training_classifiers/hemolysis/enet_gpu_smiles/val_predictions.csv +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:83b5a4b7b869cbdd5f8fc3702a736941a67dbc7e480e53cf503f044a3b427760 -size 472570 diff --git a/training_classifiers/hemolysis/enet_gpu_wt/optimization_summary.txt b/training_classifiers/hemolysis/enet_gpu_wt/optimization_summary.txt deleted file mode 100644 index 8fbd12f23e17522d2a024db7926dd882248bc30f..0000000000000000000000000000000000000000 --- a/training_classifiers/hemolysis/enet_gpu_wt/optimization_summary.txt +++ /dev/null @@ -1,17 +0,0 @@ -======================================================================== -MODEL: enet_gpu -Best trial: 159 -Best F1 (val @ best-threshold): 0.5436 -Val AUC: 0.7745 -Val AP: 0.4947 -Best threshold (picked on val): 0.3240 -Model saved to: /vast/projects/pranam/lab/yz927/projects/Classifier_Weight/training_classifiers/hemolysis/enet_gpu_wt/best_model_cuml_enet.joblib -Best params: -{ - "C": 1.1085696870930257, - "l1_ratio": 0.7928551434566076, - "class_weight": null, - "max_iter": 2946, - "tol": 2.6288335872846968e-06 -} -======================================================================== \ No newline at end of file diff --git a/training_classifiers/hemolysis/enet_gpu_wt/pr_curve.png b/training_classifiers/hemolysis/enet_gpu_wt/pr_curve.png deleted file mode 100644 index e317a164f070fdc98e45b11484ac65cb1c39d3c5..0000000000000000000000000000000000000000 Binary files a/training_classifiers/hemolysis/enet_gpu_wt/pr_curve.png and /dev/null differ diff --git a/training_classifiers/hemolysis/enet_gpu_wt/roc_curve.png b/training_classifiers/hemolysis/enet_gpu_wt/roc_curve.png deleted file mode 100644 index f362ac722f4927ece81412c456b3a367640eaed3..0000000000000000000000000000000000000000 Binary files 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a/training_classifiers/hemolysis/transformer_smiles/.ipynb_checkpoints/optimization_summary-checkpoint.txt +++ /dev/null @@ -1,20 +0,0 @@ -======================================================================== -MODEL: transformer -Best Optuna F1 (objective): 0.5440 -Best Optuna AUC (val, recorded): 0.7656 -Best Optuna threshold (val): 0.3524 -Refit best AUC (val): 0.7395 -Refit best F1@thr (val): 0.4966 at thr=0.5785 -Best params: -{ - "lr": 5.663386706870656e-05, - "weight_decay": 3.322742555492305e-06, - "dropout": 0.2870938944037751, - "batch_size": 32, - "d_model": 384, - "nhead": 8, - "layers": 2, - "ff": 1024 -} -Saved model: /vast/projects/pranam/lab/yz927/projects/Classifier_Weight/training_classifiers/hemolysis/transformer_smiles/best_model.pt -======================================================================== \ No newline at end of file diff --git a/training_classifiers/hemolysis/transformer_smiles/best_model.pt 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a/training_classifiers/hemolysis/transformer_smiles/optimization_summary.txt b/training_classifiers/hemolysis/transformer_smiles/optimization_summary.txt deleted file mode 100644 index f84fbc2d57b5c054ecf9a6e0ebd676b3922d6cf4..0000000000000000000000000000000000000000 --- a/training_classifiers/hemolysis/transformer_smiles/optimization_summary.txt +++ /dev/null @@ -1,20 +0,0 @@ -======================================================================== -MODEL: transformer -Best Optuna F1 (objective): 0.5440 -Best Optuna AUC (val, recorded): 0.7656 -Best Optuna threshold (val): 0.3524 -Refit best AUC (val): 0.7395 -Refit best F1@thr (val): 0.4966 at thr=0.5785 -Best params: -{ - "lr": 5.663386706870656e-05, - "weight_decay": 3.322742555492305e-06, - "dropout": 0.2870938944037751, - "batch_size": 32, - "d_model": 384, - "nhead": 8, - "layers": 2, - "ff": 1024 -} -Saved model: 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of file diff --git a/training_classifiers/hemolysis/transformer_wt/optimization_summary.txt b/training_classifiers/hemolysis/transformer_wt/optimization_summary.txt deleted file mode 100644 index 5e3124c41bd0cb157cdd8b9e2eefc7b090fef280..0000000000000000000000000000000000000000 --- a/training_classifiers/hemolysis/transformer_wt/optimization_summary.txt +++ /dev/null @@ -1,20 +0,0 @@ -======================================================================== -MODEL: transformer -Best Optuna F1 (objective): 0.5733 -Best Optuna AUC (val, recorded): 0.7802 -Best Optuna threshold (val): 0.6456 -Refit best AUC (val): 0.7993 -Refit best F1@thr (val): 0.5559 at thr=0.6232 -Best params: -{ - "lr": 0.00021138375920925744, - "weight_decay": 3.472500713701834e-05, - "dropout": 0.4345114483654927, - "batch_size": 32, - "d_model": 128, - "nhead": 8, - "layers": 1, - "ff": 256 -} -Saved model: 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-Model saved to: /vast/projects/pranam/lab/yz927/projects/Classifier_Weight/training_classifiers/hemolysis/xgb_smiles/best_model.json -Best params: -{ - "lambda": 0.2129583517389384, - "alpha": 0.0001696794661498691, - "colsample_bytree": 0.9282061230803667, - "subsample": 0.8348731440190578, - "learning_rate": 0.03235118202220623, - "max_depth": 7, - "min_child_weight": 56, - "gamma": 1.87440696607201, - "num_boost_round": 970, - "early_stopping_rounds": 94 -} -======================================================================== \ No newline at end of file diff --git a/training_classifiers/hemolysis/xgb_smiles/pr_curve.png b/training_classifiers/hemolysis/xgb_smiles/pr_curve.png deleted file mode 100644 index e3de6ad4bd204642905810b772c0b7b16fab9469..0000000000000000000000000000000000000000 Binary files a/training_classifiers/hemolysis/xgb_smiles/pr_curve.png and /dev/null differ diff --git a/training_classifiers/hemolysis/xgb_smiles/roc_curve.png 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diff --git a/training_classifiers/hemolysis/xgb_wt/optimization_summary.txt b/training_classifiers/hemolysis/xgb_wt/optimization_summary.txt deleted file mode 100644 index d235daa9b8d218e1a78966073a5afc1053635ca7..0000000000000000000000000000000000000000 --- a/training_classifiers/hemolysis/xgb_wt/optimization_summary.txt +++ /dev/null @@ -1,22 +0,0 @@ -======================================================================== -MODEL: xgb -Best trial: 181 -Best F1 (val @ best-threshold): 0.5644 -Val AUC: 0.7953 -Val AP: 0.5300 -Best threshold (picked on val): 0.2801 -Model saved to: /vast/projects/pranam/lab/yz927/projects/Classifier_Weight/training_classifiers/hemolysis/xgb_wt/best_model.json -Best params: -{ - "lambda": 0.0007363518713389432, - "alpha": 0.0012369788404414809, - "colsample_bytree": 0.8482972831459356, - "subsample": 0.819620739140391, - "learning_rate": 0.010997603392327322, - "max_depth": 13, - "min_child_weight": 55, - "gamma": 0.2671071148320312, - "num_boost_round": 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/vast/projects/pranam/lab/yz927/projects/Classifier_Weight/training_classifiers/nf/enet_gpu_smiles/best_model_cuml_enet.joblib -Best params: -{ - "C": 0.20744038587632196, - "l1_ratio": 0.03129008681028386, - "class_weight": "balanced", - "max_iter": 504, - "tol": 0.001974393475550675 -} -======================================================================== \ No newline at end of file diff --git a/training_classifiers/nf/enet_gpu_smiles/pr_curve.png b/training_classifiers/nf/enet_gpu_smiles/pr_curve.png deleted file mode 100644 index 143015986d681739d343473fd64fae5ae6a61709..0000000000000000000000000000000000000000 Binary files a/training_classifiers/nf/enet_gpu_smiles/pr_curve.png and /dev/null differ diff --git a/training_classifiers/nf/enet_gpu_smiles/roc_curve.png b/training_classifiers/nf/enet_gpu_smiles/roc_curve.png deleted file mode 100644 index 8addb751737f5fa3d443b5a2c5d1bc20ba65d829..0000000000000000000000000000000000000000 Binary files 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"gpu_temp_C": 34 - } -} \ No newline at end of file diff --git a/training_classifiers/nf/mlp_smiles/optimization_summary.txt b/training_classifiers/nf/mlp_smiles/optimization_summary.txt deleted file mode 100644 index e00936b4a79dad817af5e1b127fe9f5740455894..0000000000000000000000000000000000000000 --- a/training_classifiers/nf/mlp_smiles/optimization_summary.txt +++ /dev/null @@ -1,17 +0,0 @@ -======================================================================== -MODEL: mlp -Best Optuna F1 (objective): 0.7333 -Best Optuna AUC (val, recorded): 0.9364 -Best Optuna threshold (val): 0.6910 -Refit best AUC (val): 0.9364 -Refit best F1@thr (val): 0.7331 at thr=0.7702 -Best params: -{ - "lr": 0.0024839553405099526, - "weight_decay": 0.00018765939863473686, - "dropout": 0.2835159069937528, - "batch_size": 16, - "hidden": 1024 -} -Saved model: /vast/projects/pranam/lab/yz927/projects/Classifier_Weight/training_classifiers/nf/mlp_smiles_20/best_model.pt 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/dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:9ed133ca7afced7fc176da5c0ff7bf5a302ddf47db9a322c75c0a6eba6bf2652 -size 5660470 diff --git a/training_classifiers/nf/mlp_wt/.ipynb_checkpoints/optimization_summary-checkpoint.txt b/training_classifiers/nf/mlp_wt/.ipynb_checkpoints/optimization_summary-checkpoint.txt deleted file mode 100644 index b7356e89305da719c5a4483d20a6b65894b9ded9..0000000000000000000000000000000000000000 --- a/training_classifiers/nf/mlp_wt/.ipynb_checkpoints/optimization_summary-checkpoint.txt +++ /dev/null @@ -1,17 +0,0 @@ -======================================================================== -MODEL: mlp -Best Optuna F1 (objective): 0.7388 -Best Optuna AUC (val, recorded): 0.9357 -Best Optuna threshold (val): 0.6202 -Refit best AUC (val): 0.9360 -Refit best F1@thr (val): 0.7315 at thr=0.5700 -Best params: -{ - "lr": 0.0007410387413034607, - "weight_decay": 2.0058462296632196e-05, - "dropout": 0.2128352902210342, - "batch_size": 16, - "hidden": 2048 -} -Saved model: /vast/projects/pranam/lab/yz927/projects/Classifier_Weight/training_classifiers/nf/mlp_wt/best_model.pt -======================================================================== \ No newline at end of file diff --git a/training_classifiers/nf/mlp_wt/best_model_benchmark.json b/training_classifiers/nf/mlp_wt/best_model_benchmark.json deleted file mode 100644 index d08c60572ba529086f0658ddd7ab5178adf39b4e..0000000000000000000000000000000000000000 --- a/training_classifiers/nf/mlp_wt/best_model_benchmark.json +++ /dev/null @@ -1,39 +0,0 @@ -{ - "n_samples": 800, - "wall_time_s": 2.7506682409439236, - "throughput_samples_per_s": 290.8384181312504, - "gpu_total_kernel_ms": 14.488959982991219, - "gpu_ms_per_sample": 0.018111199978739022, - "gpu_avg_ms_per_batch": 0.28977919965982435, - "gpu_peak_mem_MB": 87.7998046875, - "telemetry_pre": { - "cpu_freq_current_MHz": 1441.831325892857, - "cpu_freq_max_MHz": 4000.0, - "cpu_util_pct": 6.8, - 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194.787, - "gpu_temp_C": 30 - }, - "telemetry_post": { - "cpu_freq_current_MHz": 1127.7433125, - "cpu_freq_max_MHz": 4000.0, - "cpu_util_pct": 5.2, - "cpu_count_logical": 224, - "cpu_count_physical": 112, - "gpu_util_pct": 0, - "gpu_mem_util_pct": 0, - "gpu_mem_used_MB": 3173.0625, - "gpu_mem_total_MB": 183359.0, - "gpu_sm_clock_MHz": 1965, - "gpu_mem_clock_MHz": 3996, - "gpu_power_W": 200.156, - "gpu_temp_C": 30 - } -} \ No newline at end of file diff --git a/training_classifiers/nf/transformer_smiles/optimization_summary.txt b/training_classifiers/nf/transformer_smiles/optimization_summary.txt deleted file mode 100644 index d71c14debd66a66dc49b5afbc6daba2cbad8828a..0000000000000000000000000000000000000000 --- a/training_classifiers/nf/transformer_smiles/optimization_summary.txt +++ /dev/null @@ -1,20 +0,0 @@ -======================================================================== -MODEL: transformer -Best Optuna F1 (objective): 0.7306 -Best Optuna AUC (val, recorded): 0.9345 -Best Optuna threshold (val): 0.6996 -Refit best AUC (val): 0.9359 -Refit best F1@thr (val): 0.7308 at thr=0.7807 -Best params: -{ - "lr": 2.017155369538656e-05, - "weight_decay": 1.0331427776118103e-07, - "dropout": 0.11312423795318066, - "batch_size": 64, - "d_model": 384, - "nhead": 8, - "layers": 3, - "ff": 1536 -} -Saved model: /vast/projects/pranam/lab/yz927/projects/Classifier_Weight/training_classifiers/nf/transformer_smiles_20/best_model.pt -======================================================================== \ No newline at end of file diff --git a/training_classifiers/nf/transformer_smiles/pr_curve.png b/training_classifiers/nf/transformer_smiles/pr_curve.png deleted file mode 100644 index ecc0ae6da8923d9afa580f42b530a1e1c9420521..0000000000000000000000000000000000000000 Binary files a/training_classifiers/nf/transformer_smiles/pr_curve.png and /dev/null differ diff --git a/training_classifiers/nf/transformer_smiles/roc_curve.png 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6a12c595ef94fdfdf66c790119355d666c30bafe..0000000000000000000000000000000000000000 --- a/training_classifiers/permeability_caco2/cnn_smiles/optimization_summary.txt +++ /dev/null @@ -1,32 +0,0 @@ -======================================================================== -MODEL: cnn -OPTUNA objective: spearman (direction=maximize) -Best trial: 16 -Best val metrics: -{ - "rmse": 1.3464045524597168, - "mae": 0.8111599683761597, - "r2": 0.18515795469284058, - "spearman_rho": 0.7157261392036586 -} -Saved model: /vast/projects/pranam/lab/yz927/projects/Classifier_Weight/training_classifiers/permeability_caco2/cnn_smiles/best_model.pt -Best params: -{ - "lr": 0.000272851995406727, - "weight_decay": 3.0537910943840606e-05, - "dropout": 0.3058903047096042, - "batch_size": 16, - "channels": 128, - "kernel": 3, - "layers": 4, - "loss": "mse" -} -Benchmark (val): -{ - "n_samples": 122, - "wall_time_s": 0.496349481982179, - "throughput_samples_per_s": 245.79455490270928, - "gpu_ms_per_sample": 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/vast/projects/pranam/lab/yz927/projects/Classifier_Weight/training_classifiers/permeability_pampa/mlp_smiles/best_model.pt -Best params: -{ - "lr": 0.0018544287222552573, - "weight_decay": 3.6326157858097132e-06, - "dropout": 0.05948653475637555, - "batch_size": 16, - "hidden": 256, - "loss": "huber", - "huber_delta": 1.1627253517561549 -} -Benchmark (val): -{ - "n_samples": 800, - "wall_time_s": 4.320509211043827, - "throughput_samples_per_s": 185.1633594380699, - "gpu_ms_per_sample": 0.019861279986798763, - "gpu_peak_mem_MB": 30.75537109375 -} -======================================================================== \ No newline at end of file diff --git a/training_classifiers/permeability_pampa/mlp_smiles/pred_vs_true.png b/training_classifiers/permeability_pampa/mlp_smiles/pred_vs_true.png deleted file mode 100644 index b428bca86bf9aa72354867916f074ba4f2fb1e0a..0000000000000000000000000000000000000000 Binary files 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a/training_classifiers/permeability_penetrance/transformer_wt/val_predictions.csv +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:a08ad47fcc0752b8e099190a7fcae08479c9c644bf986933e32ed993c3aeb322 -size 20301 diff --git a/training_classifiers/permeability_penetrance/xgb_wt/optimization_summary.txt b/training_classifiers/permeability_penetrance/xgb_wt/optimization_summary.txt deleted file mode 100644 index 46405d1399ebc5f57aac084c13a5c7f8817e0265..0000000000000000000000000000000000000000 --- a/training_classifiers/permeability_penetrance/xgb_wt/optimization_summary.txt +++ /dev/null @@ -1,22 +0,0 @@ -======================================================================== -MODEL: xgb -Best trial: 174 -Best F1 (val @ best-threshold): 0.9027 -Val AUC: 0.9589 -Val AP: 0.9508 -Best threshold (picked on val): 0.4301 -Model saved to: ../../penn_work/peptiverse/permeability/best_model.json -Best params: -{ - "lambda": 0.08227151654969715, - "alpha": 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a/training_classifiers/solubility/cnn_wt/.ipynb_checkpoints/optimization_summary-checkpoint.txt +++ /dev/null @@ -1,19 +0,0 @@ -======================================================================== -MODEL: cnn -Best Optuna F1 (objective): 0.7537 -Best Optuna AUC (val, recorded): 0.7976 -Best Optuna threshold (val): 0.3123 -Refit best AUC (val): 0.8174 -Refit best F1@thr (val): 0.7456 at thr=0.3770 -Best params: -{ - "lr": 0.0024453857305955996, - "weight_decay": 3.7672667885159293e-07, - "dropout": 0.24852689821282453, - "batch_size": 16, - "channels": 512, - "kernel": 3, - "layers": 2 -} -Saved model: /vast/projects/pranam/lab/yz927/projects/Classifier_Weight/training_classifiers/solubility/cnn_wt/best_model.pt -======================================================================== \ No newline at end of file diff --git a/training_classifiers/solubility/cnn_wt/best_model_benchmark.json b/training_classifiers/solubility/cnn_wt/best_model_benchmark.json deleted file mode 100644 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a/training_classifiers/solubility/cnn_wt/val_predictions.csv b/training_classifiers/solubility/cnn_wt/val_predictions.csv deleted file mode 100644 index 666c468c0ce2174ada414adfdaa66c478d971b73..0000000000000000000000000000000000000000 --- a/training_classifiers/solubility/cnn_wt/val_predictions.csv +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:cf84e6b634a25e6cd5829eac708f52f455755856fdeea3bbaf7548858f3e335a -size 602025 diff --git a/training_classifiers/solubility/enet_gpu/optimization_summary.txt b/training_classifiers/solubility/enet_gpu/optimization_summary.txt deleted file mode 100644 index 03f88d39d24940971984f5440c0bafd23cb65482..0000000000000000000000000000000000000000 --- a/training_classifiers/solubility/enet_gpu/optimization_summary.txt +++ /dev/null @@ -1,17 +0,0 @@ -======================================================================== -MODEL: enet_gpu -Best trial: 190 -Best F1 (val @ best-threshold): 0.7257 -Val AUC: 0.7766 -Val AP: 0.7789 -Best threshold (picked on val): 0.3641 -Model saved to: /vast/projects/pranam/lab/yz927/projects/Classifier_Weight/training_classifiers/solubility/enet_gpu/best_model_cuml_enet.joblib -Best params: -{ - "C": 2.338897278457999, - "l1_ratio": 0.2465310746053644, - "class_weight": null, - "max_iter": 449, - "tol": 0.00046922562438695493 -} -======================================================================== \ No newline at end of file diff --git a/training_classifiers/solubility/enet_gpu/pr_curve.png b/training_classifiers/solubility/enet_gpu/pr_curve.png deleted file mode 100644 index b1569b794c98b738265c684f2037218a951cb108..0000000000000000000000000000000000000000 Binary files a/training_classifiers/solubility/enet_gpu/pr_curve.png and /dev/null differ diff --git a/training_classifiers/solubility/enet_gpu/roc_curve.png b/training_classifiers/solubility/enet_gpu/roc_curve.png deleted file mode 100644 index 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-version https://git-lfs.github.com/spec/v1 -oid sha256:a8499eaa96a9b984f3caeafaf7f1f04b4be93eb26fc7596a1e76489884a78735 -size 2412065 diff --git a/training_classifiers/solubility/enet_gpu/val_predictions.csv b/training_classifiers/solubility/enet_gpu/val_predictions.csv deleted file mode 100644 index 2c57e07d5519f28e3d84bf4123066c939228a8e4..0000000000000000000000000000000000000000 --- a/training_classifiers/solubility/enet_gpu/val_predictions.csv +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:bbd97b4910a226e52cf915ab8f881137d0b7a464482bb868ffe851fd83a6b1da -size 602442 diff --git a/training_classifiers/solubility/mlp_wt/best_model_benchmark.json b/training_classifiers/solubility/mlp_wt/best_model_benchmark.json deleted file mode 100644 index 20ac794ff82bfceb1db14d1ceb96970bbe6915ed..0000000000000000000000000000000000000000 --- a/training_classifiers/solubility/mlp_wt/best_model_benchmark.json +++ /dev/null @@ -1,39 +0,0 @@ -{ - "n_samples": 800, - "wall_time_s": 10.33897652500309, - "throughput_samples_per_s": 77.37709801984107, - "gpu_total_kernel_ms": 18.95020805299282, - "gpu_ms_per_sample": 0.023687760066241025, - "gpu_avg_ms_per_batch": 0.3790041610598564, - "gpu_peak_mem_MB": 52.2919921875, - "telemetry_pre": { - "cpu_freq_current_MHz": 1418.4635178571427, - "cpu_freq_max_MHz": 4000.0, - "cpu_util_pct": 17.5, - "cpu_count_logical": 224, - "cpu_count_physical": 112, - "gpu_util_pct": 0, - "gpu_mem_util_pct": 0, - "gpu_mem_used_MB": 1663.0625, - "gpu_mem_total_MB": 183359.0, - "gpu_sm_clock_MHz": 1965, - "gpu_mem_clock_MHz": 3996, - "gpu_power_W": 197.352, - "gpu_temp_C": 35 - }, - "telemetry_post": { - "cpu_freq_current_MHz": 1606.6151875, - "cpu_freq_max_MHz": 4000.0, - "cpu_util_pct": 15.7, - "cpu_count_logical": 224, - "cpu_count_physical": 112, - "gpu_util_pct": 0, - "gpu_mem_util_pct": 0, - "gpu_mem_used_MB": 1663.0625, - "gpu_mem_total_MB": 183359.0, - "gpu_sm_clock_MHz": 1965, - "gpu_mem_clock_MHz": 3996, - "gpu_power_W": 197.167, - "gpu_temp_C": 35 - } -} \ No newline at end of file diff --git a/training_classifiers/solubility/mlp_wt/optimization_summary.txt b/training_classifiers/solubility/mlp_wt/optimization_summary.txt deleted file mode 100644 index 364e27772d34f4e874a06b6cfbfe1281d025d21d..0000000000000000000000000000000000000000 --- a/training_classifiers/solubility/mlp_wt/optimization_summary.txt +++ /dev/null @@ -1,17 +0,0 @@ -======================================================================== -MODEL: mlp -Best Optuna F1 (objective): 0.7304 -Best Optuna AUC (val, recorded): 0.7868 -Best Optuna threshold (val): 0.3684 -Refit best AUC (val): 0.7905 -Refit best F1@thr (val): 0.7278 at thr=0.3740 -Best params: -{ - "lr": 0.0017529403643688683, - "weight_decay": 1.413277310940859e-06, - "dropout": 0.45069481125733857, - "batch_size": 16, - "hidden": 256 -} -Saved model: /vast/projects/pranam/lab/yz927/projects/Classifier_Weight/training_classifiers/solubility/mlp_wt/best_model.pt -======================================================================== \ No newline at end of file diff --git a/training_classifiers/solubility/mlp_wt/pr_curve.png b/training_classifiers/solubility/mlp_wt/pr_curve.png deleted file mode 100644 index fc1ef46e2b7f4b07ac1e411efd453e67fe41b56d..0000000000000000000000000000000000000000 Binary files a/training_classifiers/solubility/mlp_wt/pr_curve.png and /dev/null differ diff --git a/training_classifiers/solubility/mlp_wt/roc_curve.png b/training_classifiers/solubility/mlp_wt/roc_curve.png deleted file mode 100644 index 10b5ab12a70600e0bd81cf39d14db635d90def8e..0000000000000000000000000000000000000000 Binary files a/training_classifiers/solubility/mlp_wt/roc_curve.png and /dev/null differ diff --git a/training_classifiers/solubility/mlp_wt/study_trials.csv b/training_classifiers/solubility/mlp_wt/study_trials.csv deleted file mode 100644 index a6c879259b3438bdce4c4a39c8504dc98d94c302..0000000000000000000000000000000000000000 --- a/training_classifiers/solubility/mlp_wt/study_trials.csv +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:aa511c68da30173775c24006e0a4c4981539e57deb76852c2f14b95c4ff73428 -size 47112 diff --git a/training_classifiers/solubility/mlp_wt/train_predictions.csv b/training_classifiers/solubility/mlp_wt/train_predictions.csv deleted file mode 100644 index 0558fc11a285c8a0f03de7c93acb09885c5ad3dc..0000000000000000000000000000000000000000 --- a/training_classifiers/solubility/mlp_wt/train_predictions.csv +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:2ffa2762329d46aa3fb07002c50625088486bd53cc1f333af312bfeab60d983c -size 2412804 diff --git a/training_classifiers/solubility/mlp_wt/val_predictions.csv b/training_classifiers/solubility/mlp_wt/val_predictions.csv deleted file mode 100644 index 660d4c0636a0f495d7b88e7d743bdba9df08b187..0000000000000000000000000000000000000000 --- a/training_classifiers/solubility/mlp_wt/val_predictions.csv +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:11022fcaca76e1aa67d9705a816b9322d15aa50baed10a7aa1fc1e945efe351d -size 602483 diff --git a/training_classifiers/solubility/svm_gpu/optimization_summary.txt b/training_classifiers/solubility/svm_gpu/optimization_summary.txt deleted file mode 100644 index 8f0311acb9d9568676b86c52bd0af5e0048926a4..0000000000000000000000000000000000000000 --- a/training_classifiers/solubility/svm_gpu/optimization_summary.txt +++ /dev/null @@ -1,18 +0,0 @@ -======================================================================== -MODEL: svm_gpu -Best trial: 170 -Best F1 (val @ best-threshold): 0.7313 -Val AUC: 0.7857 -Val AP: 0.7881 -Best threshold (picked on val): 0.3849 -Model saved to: /vast/projects/pranam/lab/yz927/projects/Classifier_Weight/training_classifiers/solubility/svm_gpu/best_model_cuml_svc.joblib -Best params: -{ - "C": 0.0912913815676213, - "kernel": "poly", - "class_weight": null, - "max_iter": 220, - "tol": 9.602928773652895e-06, - "gamma": 0.09263590701074956 -} -======================================================================== \ No newline at end of file diff --git a/training_classifiers/solubility/svm_gpu/pr_curve.png b/training_classifiers/solubility/svm_gpu/pr_curve.png deleted file mode 100644 index 86c09277b676b79a4cc4f6f7cbb6dee28e8809d2..0000000000000000000000000000000000000000 Binary files a/training_classifiers/solubility/svm_gpu/pr_curve.png and /dev/null differ diff --git a/training_classifiers/solubility/svm_gpu/roc_curve.png b/training_classifiers/solubility/svm_gpu/roc_curve.png deleted file mode 100644 index 20f6f0bb8521c27c9309bed9d7fdaa20e66f4700..0000000000000000000000000000000000000000 Binary files a/training_classifiers/solubility/svm_gpu/roc_curve.png and /dev/null differ diff --git a/training_classifiers/solubility/svm_gpu/study_trials.csv 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b/training_classifiers/solubility/transformer_wt/best_model_benchmark.json deleted file mode 100644 index f9917e07b9d7f6af600f7cf1738a5d10ea6842ad..0000000000000000000000000000000000000000 --- a/training_classifiers/solubility/transformer_wt/best_model_benchmark.json +++ /dev/null @@ -1,39 +0,0 @@ -{ - "n_samples": 800, - "wall_time_s": 10.56016085902229, - "throughput_samples_per_s": 75.7564217704604, - "gpu_total_kernel_ms": 89.66230404376984, - "gpu_ms_per_sample": 0.1120778800547123, - "gpu_avg_ms_per_batch": 1.7932460808753967, - "gpu_peak_mem_MB": 73.56640625, - "telemetry_pre": { - "cpu_freq_current_MHz": 2012.8739955357153, - "cpu_freq_max_MHz": 4000.0, - "cpu_util_pct": 17.5, - "cpu_count_logical": 224, - "cpu_count_physical": 112, - "gpu_util_pct": 0, - "gpu_mem_util_pct": 0, - "gpu_mem_used_MB": 1679.0625, - "gpu_mem_total_MB": 183359.0, - "gpu_sm_clock_MHz": 1965, - "gpu_mem_clock_MHz": 3996, - "gpu_power_W": 190.437, - "gpu_temp_C": 31 - }, - "telemetry_post": { - "cpu_freq_current_MHz": 1862.516486607143, - "cpu_freq_max_MHz": 4000.0, - "cpu_util_pct": 20.3, - "cpu_count_logical": 224, - "cpu_count_physical": 112, - "gpu_util_pct": 1, - "gpu_mem_util_pct": 0, - "gpu_mem_used_MB": 1679.0625, - "gpu_mem_total_MB": 183359.0, - "gpu_sm_clock_MHz": 1965, - "gpu_mem_clock_MHz": 3996, - "gpu_power_W": 190.592, - "gpu_temp_C": 31 - } -} \ No newline at end of file diff --git a/training_classifiers/solubility/transformer_wt/optimization_summary.txt b/training_classifiers/solubility/transformer_wt/optimization_summary.txt deleted file mode 100644 index 7f3f106f7c5cebd97bfc1910207aeaca2d586076..0000000000000000000000000000000000000000 --- a/training_classifiers/solubility/transformer_wt/optimization_summary.txt +++ /dev/null @@ -1,20 +0,0 @@ -======================================================================== -MODEL: transformer -Best Optuna F1 (objective): 0.7527 -Best Optuna AUC (val, recorded): 0.8027 -Best Optuna threshold (val): 0.2453 -Refit best AUC (val): 0.8212 -Refit best F1@thr (val): 0.7499 at thr=0.4435 -Best params: -{ - "lr": 9.56421946708449e-05, - "weight_decay": 2.1595489653952028e-05, - "dropout": 0.4605897064748657, - "batch_size": 16, - "d_model": 256, - "nhead": 8, - "layers": 2, - "ff": 512 -} -Saved model: /vast/projects/pranam/lab/yz927/projects/Classifier_Weight/training_classifiers/solubility/transformer_wt/best_model.pt -======================================================================== \ No newline at end of file diff --git a/training_classifiers/solubility/transformer_wt/pr_curve.png b/training_classifiers/solubility/transformer_wt/pr_curve.png deleted file mode 100644 index 373018847f338bd15bb94d8777a6584a86edf1c4..0000000000000000000000000000000000000000 Binary files a/training_classifiers/solubility/transformer_wt/pr_curve.png and /dev/null differ diff --git a/training_classifiers/solubility/transformer_wt/roc_curve.png b/training_classifiers/solubility/transformer_wt/roc_curve.png deleted file mode 100644 index 871e866d1cf2e650a1f263ad5ed6283750afbbc6..0000000000000000000000000000000000000000 Binary files a/training_classifiers/solubility/transformer_wt/roc_curve.png and /dev/null differ diff --git a/training_classifiers/solubility/transformer_wt/study_trials.csv b/training_classifiers/solubility/transformer_wt/study_trials.csv deleted file mode 100644 index ddcc2891bf3dad659bf47c9a715bd4bb3e91d6bd..0000000000000000000000000000000000000000 --- a/training_classifiers/solubility/transformer_wt/study_trials.csv +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:5a2ee402662d912b45498f18a3c0253f3753ff0c4cd6ba06fca0bd7bca59a2c6 -size 48870 diff --git a/training_classifiers/solubility/transformer_wt/train_predictions.csv b/training_classifiers/solubility/transformer_wt/train_predictions.csv deleted file mode 100644 index 4015a8738439137b58e1ec0834b1cb8514f42599..0000000000000000000000000000000000000000 --- a/training_classifiers/solubility/transformer_wt/train_predictions.csv +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:3ef109c1df3772f44a4923f062ada2cf61ad379d246391025cd47eb57eb85d0c -size 2413260 diff --git a/training_classifiers/solubility/transformer_wt/val_predictions.csv b/training_classifiers/solubility/transformer_wt/val_predictions.csv deleted file mode 100644 index 335c54cd311974d8c3167c206870636937987f26..0000000000000000000000000000000000000000 --- a/training_classifiers/solubility/transformer_wt/val_predictions.csv +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:227ce4dc730c0e8fd98d5a1506e98040fead5023655b23017ceadfbb62d876fb -size 602558 diff --git a/training_classifiers/solubility/xgb_wt/optimization_summary.txt b/training_classifiers/solubility/xgb_wt/optimization_summary.txt deleted file mode 100644 index 07fe9771e2db6a99b5a4308e356ac1edafa6fe72..0000000000000000000000000000000000000000 --- a/training_classifiers/solubility/xgb_wt/optimization_summary.txt +++ /dev/null @@ -1,22 +0,0 @@ -======================================================================== -MODEL: xgb -Best trial: 192 -Best F1 (val @ best-threshold): 0.7202 -Val AUC: 0.7756 -Val AP: 0.7864 -Best threshold (picked on val): 0.3745 -Model saved to: /vast/projects/pranam/lab/yz927/projects/Classifier_Weight/training_classifiers/solubility/xgb/best_model.json -Best params: -{ - "lambda": 1.6459321458161516e-08, - "alpha": 4.878391831208817e-07, - "colsample_bytree": 0.3965151840185689, - "subsample": 0.8490099617278252, - "learning_rate": 0.034021202545138976, - "max_depth": 11, - "min_child_weight": 41, - "gamma": 2.7130822461701403, - "num_boost_round": 757, - "early_stopping_rounds": 71 -} -======================================================================== \ No newline at end of file diff --git a/training_classifiers/solubility/xgb_wt/pr_curve.png b/training_classifiers/solubility/xgb_wt/pr_curve.png deleted file mode 100644 index 912fd707b7b8a140b136e7b3dc45a6642bfc9411..0000000000000000000000000000000000000000 Binary files a/training_classifiers/solubility/xgb_wt/pr_curve.png and /dev/null differ diff --git a/training_classifiers/solubility/xgb_wt/roc_curve.png b/training_classifiers/solubility/xgb_wt/roc_curve.png deleted file mode 100644 index 5d9bcf28cb142e5ebeab766e2550a516486a4fe7..0000000000000000000000000000000000000000 Binary files a/training_classifiers/solubility/xgb_wt/roc_curve.png and /dev/null differ diff --git a/training_classifiers/solubility/xgb_wt/study_trials.csv b/training_classifiers/solubility/xgb_wt/study_trials.csv deleted file mode 100644 index 7268dccfeef7b3cde2fdc1031737548f51de6d09..0000000000000000000000000000000000000000 --- a/training_classifiers/solubility/xgb_wt/study_trials.csv +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:f790d4de4b43603c7399b207297aed9ebc9f8be63d74921983608dcfae43739a -size 60169 diff --git a/training_classifiers/solubility/xgb_wt/train_predictions.csv b/training_classifiers/solubility/xgb_wt/train_predictions.csv deleted file mode 100644 index c4f78431d2c15661d0461dac69f0fe6d1eefedc7..0000000000000000000000000000000000000000 --- a/training_classifiers/solubility/xgb_wt/train_predictions.csv +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:7ccffcf36c89d2b60784a07d6818ae0ee2f8a1aad78a7b5100bc68b7a346c6f3 -size 2412743 diff --git a/training_classifiers/solubility/xgb_wt/val_predictions.csv b/training_classifiers/solubility/xgb_wt/val_predictions.csv deleted file mode 100644 index dc539dc70e2868e5391c63effbf2095960bb65b8..0000000000000000000000000000000000000000 --- a/training_classifiers/solubility/xgb_wt/val_predictions.csv +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:895a6bd2b3371a5f111d2de6001422d0a6e5242681e6e4892025707129d56e22 -size 602408 diff --git a/training_classifiers/src_bash/.ipynb_checkpoints/runall-checkpoint.bash b/training_classifiers/src_bash/.ipynb_checkpoints/runall-checkpoint.bash deleted file mode 100644 index beae4a7bf4dac53c9b1cf37da7e62e72092df56f..0000000000000000000000000000000000000000 --- a/training_classifiers/src_bash/.ipynb_checkpoints/runall-checkpoint.bash +++ /dev/null @@ -1,128 +0,0 @@ -############################ Training Classifier ############################ - -HOME_LOC="x" -SCRIPT_LOC=$HOME_LOC/Classifier_Weight/training_classifiers -DATA_LOC=$HOME_LOC/Classifier_Weight/training_data_cleaned -OBJECTIVE='hemolysis' # nf/solubility/hemolysis -WT='smiles' # wt/smiles -DATA_FILE="hemo_${WT}_with_embeddings" -LOG_LOC=$SCRIPT_LOC/src/logs -DATE=$(date +%m_%d) -MODEL_TYPE='svm_gpu' # xgb/enet_gpu/svm_gpu -SPECIAL_PREFIX="${MODEL_TYPE}-${OBJECTIVE}-${WT}_new" - - -cd $SCRIPT_LOC - -python -u train_ml.py \ - --dataset_path "${DATA_LOC}/${OBJECTIVE}/${DATA_FILE}" \ - --out_dir "${SCRIPT_LOC}/${OBJECTIVE}/${MODEL_TYPE}_${WT}_new" \ - --model "${MODEL_TYPE}" \ - --n_trials 20 > "${LOG_LOC}/${DATE}_${SPECIAL_PREFIX}.log" 2>&1 - -echo "Script completed at $(date)" - -############################ Training Classifier (NN) ############################ - -HOME_LOC="x" -SCRIPT_LOC=$HOME_LOC/Classifier_Weight/training_classifiers -DATA_LOC=$HOME_LOC/Classifier_Weight/training_data_cleaned -OBJECTIVE='hemolysis' # nf/solubility/hemolysis -WT='smiles' #wt/smiles -DATA_FILE="nf_${WT}_with_embeddings_unpooled" -LOG_LOC=$SCRIPT_LOC/src/logs -DATE=$(date +%m_%d) -MODEL_TYPE='cnn' #mlp/cnn/transformer -SPECIAL_PREFIX="${MODEL_TYPE}-${OBJECTIVE}-${WT}" - -# Create log directory if it doesn't exist -mkdir -p $LOG_LOC - -cd $SCRIPT_LOC - -python -u train_nn.py \ - --dataset_path "${DATA_LOC}/${OBJECTIVE}/${DATA_FILE}" \ - --out_dir "${SCRIPT_LOC}/${OBJECTIVE}/${MODEL_TYPE}_${WT}_20" \ - --model "${MODEL_TYPE}" \ - --n_trials 20 > "${LOG_LOC}/${DATE}_${SPECIAL_PREFIX}_20.log" 2>&1 - -echo "Script completed at $(date)" - -############################ Training Regressor ############################ - -HOME_LOC="x" -SCRIPT_LOC=$HOME_LOC/Classifier_Weight/training_classifiers -DATA_LOC=$HOME_LOC/Classifier_Weight/training_data_cleaned -OBJECTIVE='permeability_pampa' # permeability_pampa/permeability_caco2 -WT='smiles' # wt/smiles -DATA_FILE="pampa_${WT}_with_embeddings" -LOG_LOC=$SCRIPT_LOC/src/logs -DATE=$(date +%m_%d) -MODEL_TYPE='svr' # xgb_reg/enet_gpu/svr -SPECIAL_PREFIX="${MODEL_TYPE}-${OBJECTIVE}-${WT}" - -# Create log directory if it doesn't exist -mkdir -p $LOG_LOC - -cd $SCRIPT_LOC - -python -u train_ml_regression.py \ - --dataset_path "${DATA_LOC}/${OBJECTIVE}/${DATA_FILE}" \ - --out_dir "${SCRIPT_LOC}/${OBJECTIVE}/${MODEL_TYPE}_${WT}10" \ - --model "${MODEL_TYPE}" \ - --n_trials 10 > "${LOG_LOC}/${DATE}_${SPECIAL_PREFIX}10.log" 2>&1 - -echo "Script completed at $(date)" - -############################ Training Regressor (NN) ############################ - -HOME_LOC="x" -SCRIPT_LOC=$HOME_LOC/Classifier_Weight/training_classifiers -DATA_LOC=$HOME_LOC/Classifier_Weight/training_data_cleaned -OBJECTIVE='permeability_caco2' # permeability_pampa/permeability_caco2 -WT='smiles' # wt/smiles -DATA_FILE="caco2_${WT}_with_embeddings_unpooled" -LOG_LOC=$SCRIPT_LOC/src/logs -DATE=$(date +%m_%d) -MODEL_TYPE='mlp' #mlp/cnn/transformer -SPECIAL_PREFIX="${MODEL_TYPE}-${OBJECTIVE}-${WT}" - -# Create log directory if it doesn't exist -mkdir -p $LOG_LOC - -cd $SCRIPT_LOC - -python -u train_nn_regression.py \ - --dataset_path "${DATA_LOC}/${OBJECTIVE}/${DATA_FILE}" \ - --out_dir "${SCRIPT_LOC}/${OBJECTIVE}/${MODEL_TYPE}_${WT}" \ - --model "${MODEL_TYPE}" \ - --n_trials 200 > "${LOG_LOC}/${DATE}_${SPECIAL_PREFIX}.log" 2>&1 - -echo "Script completed at $(date)" - -############################ Training Binding Affinity Predictor ############################ - - -HOME_LOC="x" -SCRIPT_LOC=$HOME_LOC/Classifier_Weight/training_classifiers -DATA_LOC=$HOME_LOC/Classifier_Weight/training_data_cleaned -OBJECTIVE='binding_affinity' -WT='smiles' #wt/smiles -STATUS='pooled' #pooled/unpooled -DATA_FILE="pair_wt_${WT}_${STATUS}" -LOG_LOC=$SCRIPT_LOC/src/logs -DATE=$(date +%m_%d) -SPECIAL_PREFIX="${OBJECTIVE}-${WT}-${STATUS}" - -# Create log directory if it doesn't exist -mkdir -p $LOG_LOC - -cd $SCRIPT_LOC - -python -u binding_training.py \ - --dataset_path "${DATA_LOC}/${OBJECTIVE}/${DATA_FILE}" \ - --mode "${STATUS}" \ - --out_dir "${SCRIPT_LOC}/${OBJECTIVE}/wt_${WT}_${STATUS}" \ - --n_trials 200 > "${LOG_LOC}/${DATE}_${SPECIAL_PREFIX}.log" 2>&1 - -echo "Script completed at $(date)" \ No newline at end of file diff --git a/training_classifiers/toxicity/mlp_smiles/best_model.pt b/training_classifiers/toxicity/mlp_smiles/best_model.pt deleted file mode 100755 index 084618d58eb8b33f41e8f06212e19b015875c07b..0000000000000000000000000000000000000000 --- a/training_classifiers/toxicity/mlp_smiles/best_model.pt +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:e8dbae2dfabb5317baaf6c0c79bdce234f35083e01858eb1d28dd62eb43cef50 -size 3156667 diff --git a/training_classifiers/toxicity/mlp_smiles/best_model_benchmark.json b/training_classifiers/toxicity/mlp_smiles/best_model_benchmark.json deleted file mode 100644 index af17265af961725c6caf66fc8506530794dbf714..0000000000000000000000000000000000000000 --- a/training_classifiers/toxicity/mlp_smiles/best_model_benchmark.json +++ /dev/null @@ -1,39 +0,0 @@ -{ - "n_samples": 1600, - "wall_time_s": 16.793770084157586, - "throughput_samples_per_s": 95.27342532272495, - "gpu_total_kernel_ms": 49.114047825336456, - "gpu_ms_per_sample": 0.030696279890835284, - "gpu_avg_ms_per_batch": 0.9822809565067291, - "gpu_peak_mem_MB": 86.17431640625, - "telemetry_pre": { - "cpu_freq_current_MHz": 1067.7755089285713, - "cpu_freq_max_MHz": 4000.0, - "cpu_util_pct": 8.8, - 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a/training_classifiers/toxicity/mlp_smiles/mapie_calibration.joblib +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:f98a563f7409f885e0a8ed0936a051617dda34f8d9b4ccea4c5a45067c4060d4 -size 54349 diff --git a/training_classifiers/toxicity/mlp_smiles/optimization_summary.txt b/training_classifiers/toxicity/mlp_smiles/optimization_summary.txt deleted file mode 100644 index 66b2ed5d4e8bd825a27ace086106a6a91df919d9..0000000000000000000000000000000000000000 --- a/training_classifiers/toxicity/mlp_smiles/optimization_summary.txt +++ /dev/null @@ -1,15 +0,0 @@ -======================================================================== -MODEL: mlp -Best Optuna AUC (objective): 0.8332 -Refit best AUC (val): 0.8952 -Refit best F1@thr (val): 0.8331 at thr=0.2232 -Best params: -{ - "lr": 0.0005597173946186976, - "weight_decay": 3.7905722588960598e-06, - "dropout": 0.06660440872607762, - "batch_size": 32, - "hidden": 1024 -} -Saved model: /scratch/pranamlab/tong/PeptiVerse/src/toxicity/mlp_50/best_model.pt -======================================================================== \ No newline at end of file diff --git a/training_classifiers/toxicity/mlp_smiles/pr_curve.png b/training_classifiers/toxicity/mlp_smiles/pr_curve.png deleted file mode 100644 index 823bce082c4f9ebbfdc3793f2b87691af8628ebb..0000000000000000000000000000000000000000 Binary files a/training_classifiers/toxicity/mlp_smiles/pr_curve.png and /dev/null differ diff --git a/training_classifiers/toxicity/mlp_smiles/roc_curve.png b/training_classifiers/toxicity/mlp_smiles/roc_curve.png deleted file mode 100644 index 2502ee930b34655b4fa12e86509b00f6229b75fd..0000000000000000000000000000000000000000 Binary files a/training_classifiers/toxicity/mlp_smiles/roc_curve.png and /dev/null differ diff --git a/training_classifiers/toxicity/mlp_smiles/study_trials.csv b/training_classifiers/toxicity/mlp_smiles/study_trials.csv deleted file mode 100644 index af504b59fbf52572e5d02eeb44c96e953586ccb5..0000000000000000000000000000000000000000 --- a/training_classifiers/toxicity/mlp_smiles/study_trials.csv +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:62ed0aea502c2e8586e1d042dd5fd018c3109de9bceec7959b93d6aba8bf02f8 -size 11962 diff --git a/training_classifiers/toxicity/mlp_smiles/train_predictions.csv b/training_classifiers/toxicity/mlp_smiles/train_predictions.csv deleted file mode 100644 index 69550e08fb907d6de61d441ea55f86bb98dd713c..0000000000000000000000000000000000000000 --- a/training_classifiers/toxicity/mlp_smiles/train_predictions.csv +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:c026aa61ae09a0b487bd80cd5bccbb90322d013307ac1767daea6cacbc21ab2c -size 4008589 diff --git a/training_classifiers/toxicity/mlp_smiles/val_predictions.csv b/training_classifiers/toxicity/mlp_smiles/val_predictions.csv deleted file mode 100644 index 84aa2e56dd862370587716874adab6a2729fa364..0000000000000000000000000000000000000000 --- a/training_classifiers/toxicity/mlp_smiles/val_predictions.csv +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:b039df3d2bc9633e7eb23d6994b8b7437b77bed9b0be6a87a870fef7dec77b5c -size 787954 diff --git a/training_classifiers/toxicity/transformer_smiles/best_model.pt b/training_classifiers/toxicity/transformer_smiles/best_model.pt deleted file mode 100755 index 015f1e5d0b46acc3f1d7a71be471a377440149b9..0000000000000000000000000000000000000000 --- a/training_classifiers/toxicity/transformer_smiles/best_model.pt +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:1d82abd771e5c921a1af670462c7c500a6f9468279fdcb60551b5b0c2a7db694 -size 29593525 diff --git a/training_classifiers/toxicity/transformer_smiles/best_model_benchmark.json b/training_classifiers/toxicity/transformer_smiles/best_model_benchmark.json deleted file mode 100644 index 0fcd1dd2b05a91e4227cd6abc1b0498e34b3444a..0000000000000000000000000000000000000000 --- a/training_classifiers/toxicity/transformer_smiles/best_model_benchmark.json +++ /dev/null @@ -1,39 +0,0 @@ -{ - "n_samples": 800, - "wall_time_s": 8.259002960287035, - "throughput_samples_per_s": 96.86399240280653, - "gpu_total_kernel_ms": 344.8216953277588, - "gpu_ms_per_sample": 0.4310271191596985, - "gpu_avg_ms_per_batch": 6.896433906555176, - "gpu_peak_mem_MB": 185.38330078125, - "telemetry_pre": { - "cpu_freq_current_MHz": 1027.4766517857145, - "cpu_freq_max_MHz": 4000.0, - "cpu_util_pct": 9.7, - "cpu_count_logical": 112, - "cpu_count_physical": 56, - "gpu_util_pct": 0, - "gpu_mem_util_pct": 0, - "gpu_mem_used_MB": 632.125, - "gpu_mem_total_MB": 49140.0, - "gpu_sm_clock_MHz": 210, - "gpu_mem_clock_MHz": 405, - "gpu_power_W": 22.88, - "gpu_temp_C": 27 - }, - "telemetry_post": { - "cpu_freq_current_MHz": 1043.941125, - "cpu_freq_max_MHz": 4000.0, - "cpu_util_pct": 7.0, - "cpu_count_logical": 112, 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c20ad50916fcef5a7bf062ba7d8c2f4c4fafbe0d..0000000000000000000000000000000000000000 --- a/training_classifiers/toxicity/transformer_smiles/optimization_summary.txt +++ /dev/null @@ -1,18 +0,0 @@ -======================================================================== -MODEL: transformer -Best Optuna AUC (objective): 0.8499 -Refit best AUC (val): 0.9124 -Refit best F1@thr (val): 0.8506 at thr=0.3401 -Best params: -{ - "lr": 2.0551309657407585e-05, - "weight_decay": 0.001294952680195653, - "dropout": 0.0528004829020977, - "batch_size": 16, - "d_model": 384, - "nhead": 4, - "layers": 4, - "ff": 1536 -} -Saved model: /scratch/pranamlab/tong/PeptiVerse/src/toxicity/transformer_50/best_model.pt -======================================================================== \ No newline at end of file diff --git a/training_classifiers/toxicity/transformer_smiles/pr_curve.png b/training_classifiers/toxicity/transformer_smiles/pr_curve.png deleted file mode 100644 index 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