From 7c7e776d734ec6a2c321a8592f98685f9ea88332 Mon Sep 17 00:00:00 2001 From: Vratin Srivastava Date: Tue, 24 Mar 2026 11:46:31 -0500 Subject: [PATCH 1/8] configs --- .gitignore | 3 + configs/data/default.yaml | 25 + configs/flow/default.yaml | 8 + configs/inference.yaml | 39 ++ configs/logging/default.yaml | 18 + configs/model/esm.yaml | 16 + configs/model/gvp.yaml | 16 + configs/model/slae.yaml | 16 + configs/train.yaml | 37 ++ figures/water_quality/01_ediam_waters.png | Bin 81027 -> 0 bytes figures/water_quality/02_ediam_pdbs.png | Bin 72330 -> 0 bytes figures/water_quality/03_rsccs_waters.png | Bin 49905 -> 0 bytes figures/water_quality/04_rsccs_pdbs.png | Bin 56808 -> 0 bytes figures/water_quality/05_bfactor_waters.png | Bin 73130 -> 0 bytes figures/water_quality/06_bfactor_pdbs.png | Bin 68249 -> 0 bytes .../07_ediam_bfactor_correlation.png | Bin 273002 -> 0 bytes scripts/inference.py | 240 ++------ scripts/train.py | 581 +++++------------- src/dataset.py | 30 +- src/flow.py | 6 +- tests/test_dataset.py | 4 +- tests/test_train_config.py | 113 ++-- 22 files changed, 450 insertions(+), 702 deletions(-) create mode 100644 configs/data/default.yaml create mode 100644 configs/flow/default.yaml create mode 100644 configs/inference.yaml create mode 100644 configs/logging/default.yaml create mode 100644 configs/model/esm.yaml create mode 100644 configs/model/gvp.yaml create mode 100644 configs/model/slae.yaml create mode 100644 configs/train.yaml delete mode 100644 figures/water_quality/01_ediam_waters.png delete mode 100644 figures/water_quality/02_ediam_pdbs.png delete mode 100644 figures/water_quality/03_rsccs_waters.png delete mode 100644 figures/water_quality/04_rsccs_pdbs.png delete mode 100644 figures/water_quality/05_bfactor_waters.png delete mode 100644 figures/water_quality/06_bfactor_pdbs.png delete mode 100644 figures/water_quality/07_ediam_bfactor_correlation.png diff --git a/.gitignore b/.gitignore index 1aac477..1cacb7f 100644 --- a/.gitignore +++ b/.gitignore @@ -16,3 +16,6 @@ build/ .venv/ venv/ notebooks/ + +# User-specific config (use config.example.yaml as template) +config.yaml diff --git a/configs/data/default.yaml b/configs/data/default.yaml new file mode 100644 index 0000000..c323da2 --- /dev/null +++ b/configs/data/default.yaml @@ -0,0 +1,25 @@ +# Data configuration + +processed_dir: null +base_pdb_dir: null +edia_dir: null +geometry_cache_name: geometry +include_mates: false +duplicate_single_sample: 1 + +# Dataset quality checks (always active during preprocessing) +quality: + max_com_dist: 25.0 + max_clash_fraction: 0.05 + clash_dist: 2.0 + interface_dist_threshold: 4.0 + min_water_residue_ratio: 0.6 + +# Per-water filtering (toggleable) +water_filter: + filter_by_distance: true + max_protein_dist: 5.0 + filter_by_edia: true + min_edia: 0.4 + filter_by_bfactor: true + max_bfactor_zscore: 1.5 diff --git a/configs/flow/default.yaml b/configs/flow/default.yaml new file mode 100644 index 0000000..9cc780e --- /dev/null +++ b/configs/flow/default.yaml @@ -0,0 +1,8 @@ +# Flow matching configuration + +use_self_cond: false +p_self_cond: 0.5 +use_distortion: false +p_distort: 0.2 +t_distort: 0.5 +sigma_distort: 0.5 diff --git a/configs/inference.yaml b/configs/inference.yaml new file mode 100644 index 0000000..a6f8029 --- /dev/null +++ b/configs/inference.yaml @@ -0,0 +1,39 @@ +# WaterFlow Inference Configuration +# Usage: python scripts/inference.py run_dir=... pdb_list=... output_dir=... + +defaults: + - _self_ + +# Required - must be set via CLI or override +run_dir: ??? +pdb_list: ??? +output_dir: ??? + +# Data directories +processed_dir: null +base_pdb_dir: null + +# Inference settings +inference: + include_mates: false + geometry_cache: null + checkpoint: best.pt + + integration: + method: rk4 # euler, rk4 + num_steps: 100 + use_sc: false + + water: + water_ratio: null # If set, sample num_residues * ratio waters + + evaluation: + skip_metrics: false + threshold: 1.0 + + visualization: + save_gifs: false + + hardware: + device: cuda + batch_size: 8 diff --git a/configs/logging/default.yaml b/configs/logging/default.yaml new file mode 100644 index 0000000..daeafb8 --- /dev/null +++ b/configs/logging/default.yaml @@ -0,0 +1,18 @@ +# Logging and checkpointing configuration + +save_dir: null +run_name: null +save_every: 10 +eval_every: 5 +n_eval_samples: 3 +rk4_steps: 100 +save_gifs: false +threshold: 1.0 + +log_level: INFO +log_file: null +device: cuda + +wandb: + project: water-flow + dir: null diff --git a/configs/model/esm.yaml b/configs/model/esm.yaml new file mode 100644 index 0000000..17fb1a7 --- /dev/null +++ b/configs/model/esm.yaml @@ -0,0 +1,16 @@ +# ESM encoder model configuration + +encoder_type: esm +encoder_ckpt: null +freeze_encoder: false +embedding_dim: null # Inferred from cached embeddings if not set + +# Flow model architecture +hidden_s: 256 +hidden_v: 64 +flow_layers: 3 +n_message_gvps: 2 +n_update_gvps: 2 +drop_rate: 0.1 +k_pw: 16 +k_ww: 16 diff --git a/configs/model/gvp.yaml b/configs/model/gvp.yaml new file mode 100644 index 0000000..d800fdd --- /dev/null +++ b/configs/model/gvp.yaml @@ -0,0 +1,16 @@ +# GVP encoder model configuration + +encoder_type: gvp +encoder_ckpt: null +freeze_encoder: false +embedding_dim: null # Only used for slae/esm + +# Flow model architecture +hidden_s: 256 +hidden_v: 64 +flow_layers: 3 +n_message_gvps: 2 +n_update_gvps: 2 +drop_rate: 0.1 +k_pw: 16 +k_ww: 16 diff --git a/configs/model/slae.yaml b/configs/model/slae.yaml new file mode 100644 index 0000000..9f25288 --- /dev/null +++ b/configs/model/slae.yaml @@ -0,0 +1,16 @@ +# SLAE encoder model configuration + +encoder_type: slae +encoder_ckpt: null +freeze_encoder: false +embedding_dim: null # Inferred from cached embeddings if not set + +# Flow model architecture +hidden_s: 256 +hidden_v: 64 +flow_layers: 3 +n_message_gvps: 2 +n_update_gvps: 2 +drop_rate: 0.1 +k_pw: 16 +k_ww: 16 diff --git a/configs/train.yaml b/configs/train.yaml new file mode 100644 index 0000000..46dd1c6 --- /dev/null +++ b/configs/train.yaml @@ -0,0 +1,37 @@ +# WaterFlow Training Configuration +# Usage: python scripts/train.py train_list=... val_list=... + +defaults: + - data: default + - model: gvp + - flow: default + - logging: default + - _self_ + +# Required - must be set via CLI or override +train_list: ??? +val_list: ??? + +# Training configuration +training: + epochs: 200 + batch_size: 4 + + optimizer: + lr: 1e-3 + weight_decay: 1e-4 + grad_clip: 1.0 + grad_accum_steps: 1 + + scheduler: + type: cosine # cosine, step, none + warmup_steps: 0 + eta_min_factor: 0.001 + step_size: 50 + step_gamma: 0.5 + + dataloader: + num_workers: 8 + prefetch_factor: 4 + pin_memory: false + persistent_workers: false diff --git a/figures/water_quality/01_ediam_waters.png b/figures/water_quality/01_ediam_waters.png deleted file mode 100644 index e79d219bc8c8d81a7c6a994f9f0b9b400f43e2f7..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 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Usage: - python scripts/inference.py \ - --run_dir /path/to/run_directory \ - --pdb_list /path/to/pdb_list.txt \ - --output_dir /path/to/output \ - --method rk4 \ - --num_steps 100 \ - --save_gifs + python scripts/inference.py run_dir=... pdb_list=... output_dir=... + python scripts/inference.py run_dir=... pdb_list=... output_dir=... integration.method=euler """ -import argparse import json from pathlib import Path +import hydra import matplotlib.pyplot as plt import numpy as np import torch import torch.nn as nn from loguru import logger +from omegaconf import DictConfig from tqdm import tqdm from src.constants import NUM_RBF @@ -44,147 +40,6 @@ setup_logging_for_tqdm() -def parse_args(): - """ - Parse command-line arguments for inference configuration. - - Returns: - argparse.Namespace with inference parameters and paths - """ - # TODO: Add support for loading configuration from YAML/JSON config files. - # This would simplify inference invocation and ensure reproducibility. - # Example: --config config.yaml would load inference settings. - - # TODO: Remove hardcoded default paths. These should be required arguments - # or loaded from environment variables / config files for portability. - # Current hardcoded paths: - # - processed_dir: /home/srivasv/flow_cache/ - # - base_pdb_dir: /sb/wankowicz_lab/data/srivasv/pdb_redo_data - p = argparse.ArgumentParser(description="Run WaterFlow inference on PDB files") - - p.add_argument( - "--run_dir", - type=str, - required=True, - help="Path to training run directory (contains config.json and checkpoints/)", - ) - p.add_argument( - "--pdb_list", - type=str, - required=True, - help="Text file with PDB entries (one per line, format: pdb_id_final or pdb_id_final_chainID)", - ) - p.add_argument( - "--output_dir", - type=str, - required=True, - help="Directory to save inference outputs", - ) - - # data arguments - p.add_argument( - "--processed_dir", - type=str, - default="/home/srivasv/flow_cache/", - help="Parent directory containing all cached preprocessed data. This directory holds " - "protein graphs, embeddings, and geometry subdirectories (e.g., processed_dir/geometry/). " - "Each PDB's preprocessed data is stored in subdirectories organized by cache type.", - ) - p.add_argument( - "--base_pdb_dir", - type=str, - default="/sb/wankowicz_lab/data/srivasv/pdb_redo_data", - help="Base directory containing PDB subdirectories for dataset creation", - ) - p.add_argument( - "--include_mates", - action="store_true", - help="Include symmetry mate atoms as protein nodes", - ) - p.add_argument( - "--geometry_cache", - type=str, - default=None, - help="Subdirectory name within processed_dir specifying which water coordinate set to use. " - "Options include 'geometry' (filtered waters meeting quality criteria) or " - "'geometry_unfiltered' (all crystallographic waters). Overrides the model's config if specified.", - ) - - # checkpoint arguments - p.add_argument( - "--checkpoint", - type=str, - default="best.pt", - help="Checkpoint filename within run_dir/checkpoints/ (default: best.pt)", - ) - - # integration arguments - p.add_argument( - "--method", - type=str, - default="rk4", - choices=["euler", "rk4"], - help="Integration method (default: rk4)", - ) - p.add_argument( - "--num_steps", - type=int, - default=100, - help="Number of integration steps (default: 100)", - ) - p.add_argument( - "--use_sc", - action="store_true", - help="Use self-conditioning during integration", - ) - - p.add_argument( - "--save_gifs", - action="store_true", - help="Save trajectory GIFs (slower but useful for visualization)", - ) - p.add_argument( - "--threshold", - type=float, - default=1.0, - help="Distance threshold in Angstroms for precision/recall (default: 1.0)", - ) - - p.add_argument( - "--device", - type=str, - default="cuda", - help="Device to run inference on (default: cuda)", - ) - - p.add_argument( - "--batch_size", - type=int, - default=8, - help="Number of proteins to process in parallel (default: 8)", - ) - - p.add_argument( - "--water_ratio", - type=float, - default=None, - help="Sample num_residues * water_ratio waters instead of using ground truth count. " - "E.g., --water_ratio 0.5 samples 50 waters for a 100-residue protein.", - ) - - p.add_argument( - "--skip_metrics", - action="store_true", - help="Skip metrics computation (precision, recall, RMSD) that require ground truth. " - "Use when running inference on structures without ground truth waters. " - "Automatically enabled when --water_ratio is specified.", - ) - - args = p.parse_args() - - return args - - def load_config(run_dir: Path) -> dict: """ Load training configuration from run directory. @@ -400,22 +255,24 @@ def save_plot( plt.close() -def main(): +@hydra.main(version_base=None, config_path="../configs", config_name="inference") +def main(cfg: DictConfig) -> None: """Run inference pipeline on a list of PDB structures.""" setup_logging_for_tqdm() - args = parse_args() # setup paths - run_dir = Path(args.run_dir) - output_root = Path(args.output_dir) + run_dir = Path(cfg.run_dir) + output_root = Path(cfg.output_dir) output_dir = output_root / run_dir.name output_dir.mkdir(parents=True, exist_ok=True) (output_dir / "plots").mkdir(exist_ok=True) - if args.save_gifs: + if cfg.inference.visualization.save_gifs: (output_dir / "gifs").mkdir(exist_ok=True) # Device - device = torch.device(args.device if torch.cuda.is_available() else "cpu") + device = torch.device( + cfg.inference.hardware.device if torch.cuda.is_available() else "cpu" + ) logger.info(f"Using device: {device}") # load config and build model @@ -424,7 +281,7 @@ def main(): model = build_model_from_config(config, device) # load checkpoint - checkpoint_path = run_dir / "checkpoints" / args.checkpoint + checkpoint_path = run_dir / "checkpoints" / cfg.inference.checkpoint epoch = load_checkpoint(model, checkpoint_path, device) logger.info(f"Loaded checkpoint: {checkpoint_path} (epoch {epoch})") @@ -435,14 +292,14 @@ def main(): ) # Load dataset - logger.info(f"Loading PDBs from: {args.pdb_list}") + logger.info(f"Loading PDBs from: {cfg.pdb_list}") - # Determine include_mates from args or config - include_mates = args.include_mates or config.get("include_mates", False) + # Determine include_mates from cfg or training config + include_mates = cfg.inference.include_mates or config.get("include_mates", False) encoder_type = config.get("encoder_type", "gvp") - # Use --geometry_cache if provided, otherwise use config's geometry_cache_name - geometry_cache_name = args.geometry_cache or config.get( + # Use geometry_cache if provided, otherwise use config's geometry_cache_name + geometry_cache_name = cfg.inference.geometry_cache or config.get( "geometry_cache_name", "geometry" ) @@ -450,9 +307,9 @@ def main(): filter_config = _extract_dataset_filter_config(config) dataset = ProteinWaterDataset( - pdb_list_file=args.pdb_list, - processed_dir=args.processed_dir, - base_pdb_dir=args.base_pdb_dir, + pdb_list_file=cfg.pdb_list, + processed_dir=cfg.processed_dir, + base_pdb_dir=cfg.base_pdb_dir, encoder_type=encoder_type, include_mates=include_mates, geometry_cache_name=geometry_cache_name, @@ -464,18 +321,25 @@ def main(): logger.info(f"Using geometry cache: {geometry_cache_name}") # run inference - logger.info(f"Running inference with method={args.method}, steps={args.num_steps}") - logger.info(f"Self-conditioning: {args.use_sc}") - logger.info(f"Threshold for metrics: {args.threshold}Å") - logger.info(f"Batch size: {args.batch_size}") + method = cfg.inference.integration.method + num_steps = cfg.inference.integration.num_steps + use_sc = cfg.inference.integration.use_sc + threshold = cfg.inference.evaluation.threshold + batch_size = cfg.inference.hardware.batch_size + water_ratio = cfg.inference.water.water_ratio + + logger.info(f"Running inference with method={method}, steps={num_steps}") + logger.info(f"Self-conditioning: {use_sc}") + logger.info(f"Threshold for metrics: {threshold}Å") + logger.info(f"Batch size: {batch_size}") # Determine if metrics should be skipped # Skip metrics when explicitly requested or when using water_ratio (no ground truth count) - skip_metrics = args.skip_metrics or args.water_ratio is not None + skip_metrics = cfg.inference.evaluation.skip_metrics or water_ratio is not None - if args.water_ratio is not None: + if water_ratio is not None: logger.info( - f"Water ratio: {args.water_ratio} (sampling num_residues × {args.water_ratio} waters)" + f"Water ratio: {water_ratio} (sampling num_residues × {water_ratio} waters)" ) else: logger.info("Water ratio: None (using ground truth water count)") @@ -502,22 +366,22 @@ def main(): logger.info(f"Skipping {len(skipped_pdbs)} PDBs with no water molecules") # process in batches - num_batches = (len(valid_graphs) + args.batch_size - 1) // args.batch_size + num_batches = (len(valid_graphs) + batch_size - 1) // batch_size for batch_idx in tqdm(range(num_batches), desc="Processing batches"): - start_idx = batch_idx * args.batch_size - end_idx = min(start_idx + args.batch_size, len(valid_graphs)) + start_idx = batch_idx * batch_size + end_idx = min(start_idx + batch_size, len(valid_graphs)) batch_graphs = valid_graphs[start_idx:end_idx] # run batched inference batch_results = run_inference_batch( flow_matcher, batch_graphs, - method=args.method, - num_steps=args.num_steps, - use_sc=args.use_sc, - device=args.device, - water_ratio=args.water_ratio, + method=method, + num_steps=num_steps, + use_sc=use_sc, + device=cfg.inference.hardware.device, + water_ratio=water_ratio, ) # process each result in the batch @@ -532,7 +396,7 @@ def main(): metrics = compute_placement_metrics( pred=water_pred, true=water_true, - threshold=args.threshold, + threshold=threshold, ) metrics["rmsd"] = compute_rmsd(water_pred, water_true) metrics["pdb_id"] = pdb_id @@ -547,7 +411,7 @@ def main(): save_plot(result, pdb_id, plot_path, metrics) # save GIF if requested and trajectory available - if args.save_gifs and result.get("trajectory") is not None: + if cfg.inference.visualization.save_gifs and result.get("trajectory") is not None: gif_path = output_dir / "gifs" / f"{pdb_id}.gif" # Use water_true only if available gif_water_true = water_true if has_ground_truth else None @@ -613,13 +477,13 @@ def main(): "per_sample": all_metrics, "config": { "run_dir": str(run_dir), - "checkpoint": args.checkpoint, - "method": args.method, - "num_steps": args.num_steps, - "use_sc": args.use_sc, - "threshold": args.threshold, + "checkpoint": cfg.inference.checkpoint, + "method": method, + "num_steps": num_steps, + "use_sc": use_sc, + "threshold": threshold, "include_mates": include_mates, - "water_ratio": args.water_ratio, + "water_ratio": water_ratio, "geometry_cache": geometry_cache_name, }, }, @@ -635,7 +499,7 @@ def main(): logger.warning("No valid samples processed.") logger.info(f"Plots saved to: {output_dir / 'plots'}") - if args.save_gifs: + if cfg.inference.visualization.save_gifs: logger.info(f"GIFs saved to: {output_dir / 'gifs'}") logger.info("Inference complete.") diff --git a/scripts/train.py b/scripts/train.py index ee61acf..7398e3c 100644 --- a/scripts/train.py +++ b/scripts/train.py @@ -10,24 +10,20 @@ - Checkpointing and W&B logging Usage: - python scripts/train.py \\ - --train_list /path/to/train.txt \\ - --val_list /path/to/val.txt \\ - --encoder_type gvp \\ - --epochs 200 \\ - --batch_size 4 + python scripts/train.py train_list=splits/train.txt val_list=splits/val.txt + python scripts/train.py train_list=... model=slae training.batch_size=8 """ -import argparse -import json from datetime import datetime from pathlib import Path +import hydra import matplotlib.pyplot as plt import numpy as np import torch import wandb from loguru import logger +from omegaconf import DictConfig, OmegaConf from torch.optim import AdamW from torch.optim.lr_scheduler import CosineAnnealingLR, LinearLR, StepLR from torch.utils.data import DataLoader @@ -46,308 +42,45 @@ ) -def generate_run_name(args: argparse.Namespace) -> str: +def generate_run_name(cfg: DictConfig) -> str: """Generate a run name from timestamp and key parameters.""" timestamp = datetime.now().strftime("%Y%m%d_%H%M%S") - layers = f"L{args.flow_layers}" - hidden = f"h{args.hidden_s}" - name = f"{timestamp}_{args.encoder_type}_{layers}_{hidden}" + layers = f"L{cfg.model.flow_layers}" + hidden = f"h{cfg.model.hidden_s}" + name = f"{timestamp}_{cfg.model.encoder_type}_{layers}_{hidden}" return name -def parse_args(): - """ - Parse command-line arguments for training configuration. - - Returns: - argparse.Namespace with all training hyperparameters and paths - """ - # TODO: Add support for loading configuration from YAML/JSON config files. - # This would allow users to save and share training configurations easily. - # Example: --config config.yaml would load all arguments from the file, - # with CLI args taking precedence for overrides. - - # TODO: Remove hardcoded default paths. These should be required arguments - # or loaded from environment variables / config files for portability. - # Current hardcoded paths: - # - processed_dir: /home/srivasv/flow_cache/ - # - base_pdb_dir: /sb/wankowicz_lab/data/srivasv/pdb_redo_data - # - edia_dir: /sb/wankowicz_lab/data/srivasv/edia_results - # - save_dir: /home/srivasv/flow_checkpoints - # - wandb_dir: /home/srivasv/wandb_logs - p = argparse.ArgumentParser() - - # data - p.add_argument("--train_list", type=str, required=True) - p.add_argument("--val_list", type=str, required=True) - p.add_argument( - "--processed_dir", - type=str, - default="/home/srivasv/flow_cache/", - help=( - "Cache root. Geometry caches are expected in /geometry, " - "embeddings in /." - ), - ) - p.add_argument( - "--base_pdb_dir", - type=str, - default="/sb/wankowicz_lab/data/srivasv/pdb_redo_data", - ) - p.add_argument( - "--geometry_cache_name", - type=str, - default="geometry", - help="Base name for geometry cache directory (e.g., 'geometry' -> geometry/ or geometry_unfiltered/)", - ) - p.add_argument( - "--include_mates", - action="store_true", - help="Include symmetry mate atoms as protein nodes", - ) - p.add_argument( - "--duplicate_single_sample", - type=int, - default=1, - help="If training on single sample, duplicate it N times for more gradient updates per epoch", - ) - p.add_argument( - "--edia_dir", - type=str, - default="/sb/wankowicz_lab/data/srivasv/edia_results", - help=( - "Water filter: EDIA root directory " - "({edia_dir}/{pdb_id}/{pdb_id}_residue_stats.csv)." - ), - ) - - # dataset quality checks (always on) - p.add_argument( - "--max_com_dist", - type=float, - default=25.0, - help="Quality: max allowed protein-water center-of-mass distance (Angstroms).", - ) - p.add_argument( - "--max_clash_fraction", - type=float, - default=0.05, - help="Quality: max allowed fraction of waters clashing with protein.", - ) - p.add_argument( - "--clash_dist", - type=float, - default=2.0, - help="Quality: distance threshold for defining a water-protein clash (Angstroms).", - ) - p.add_argument( - "--interface_dist_threshold", - type=float, - default=4.0, - help="Quality: max inter-chain interface distance to treat chains as interacting (Angstroms).", - ) - p.add_argument( - "--min_water_residue_ratio", - type=float, - default=0.6, - help="Quality: minimum waters/residue ratio required per structure.", - ) - - # per-water filtering (toggleable) - p.add_argument( - "--max_protein_dist", - type=float, - default=5.0, - help="Water filter: remove waters farther than this from nearest protein atom (Angstroms).", - ) - p.add_argument( - "--min_edia", - type=float, - default=0.4, - help="Water filter: remove waters with EDIA below this threshold.", - ) - p.add_argument( - "--max_bfactor_zscore", - type=float, - default=1.5, - help="Water filter: remove waters with normalized B-factor above this threshold.", - ) - p.add_argument( - "--no_filter_by_distance", - dest="filter_by_distance", - action="store_false", - help="Disable distance-from-protein water filtering (ignores --max_protein_dist).", - ) - p.add_argument( - "--no_filter_by_edia", - dest="filter_by_edia", - action="store_false", - help="Disable EDIA-based water filtering (ignores --min_edia).", - ) - p.add_argument( - "--no_filter_by_bfactor", - dest="filter_by_bfactor", - action="store_false", - help="Disable B-factor-based water filtering (ignores --max_bfactor_zscore).", - ) - p.set_defaults(filter_by_distance=True, filter_by_edia=True, filter_by_bfactor=True) - - # model - p.add_argument( - "--encoder_type", type=str, default="gvp", choices=["gvp", "slae", "esm"] - ) - p.add_argument("--encoder_ckpt", type=str, default=None) - p.add_argument("--freeze_encoder", action="store_true") - p.add_argument("--hidden_s", type=int, default=256) - p.add_argument("--hidden_v", type=int, default=64) - p.add_argument("--flow_layers", type=int, default=3) - p.add_argument( - "--n_message_gvps", - type=int, - default=2, - help="Number of GVPs in message function per edge type (default: 2)", - ) - p.add_argument( - "--n_update_gvps", - type=int, - default=2, - help="Number of GVPs in node update function (default: 2)", - ) - p.add_argument( - "--drop_rate", - type=float, - default=0.1, - help="Dropout rate for GVP layers (default: 0.1)", - ) - p.add_argument("--k_pw", type=int, default=16) - p.add_argument("--k_ww", type=int, default=16) - - # optional cached-embedding override - p.add_argument( - "--embedding_dim", - type=int, - default=None, - help="Optional cached embedding dimension override for SLAE/ESM encoders", - ) - - # training - p.add_argument("--epochs", type=int, default=200) - p.add_argument("--batch_size", type=int, default=4) - p.add_argument("--lr", type=float, default=1e-3) - p.add_argument("--weight_decay", type=float, default=1e-4) - p.add_argument("--grad_clip", type=float, default=1.0) - p.add_argument( - "--grad_accum_steps", - type=int, - default=1, - help="Number of gradient accumulation steps", - ) - p.add_argument("--num_workers", type=int, default=8) - p.add_argument( - "--prefetch_factor", - type=int, - default=4, - help="Number of batches to prefetch per worker", - ) - p.add_argument( - "--pin_memory", - action="store_true", - help="Pin memory for faster CPU-GPU transfer", - ) - p.add_argument( - "--persistent_workers", - action="store_true", - help="Keep workers alive between epochs", - ) - - # scheduler - p.add_argument( - "--scheduler", type=str, default="cosine", choices=["cosine", "step", "none"] - ) - p.add_argument("--warmup_steps", type=int, default=0, help="Linear warmup steps") - p.add_argument( - "--eta_min_factor", - type=float, - default=0.001, - help="eta_min = lr * eta_min_factor", - ) - p.add_argument( - "--step_size", type=int, default=50, help="StepLR step size (epochs)" - ) - p.add_argument("--step_gamma", type=float, default=0.5, help="StepLR gamma") - - # flow matching - p.add_argument("--use_self_cond", action="store_true") - p.add_argument("--p_self_cond", type=float, default=0.5) - p.add_argument("--use_distortion", action="store_true") - p.add_argument("--p_distort", type=float, default=0.2) - p.add_argument("--t_distort", type=float, default=0.5) - p.add_argument("--sigma_distort", type=float, default=0.5) - - # checkpointing - p.add_argument("--save_dir", type=str, default="/home/srivasv/flow_checkpoints") - p.add_argument( - "--run_name", - type=str, - default=None, - help="Name for this run (auto-generated if not provided)", - ) - p.add_argument("--save_every", type=int, default=10) - p.add_argument("--eval_every", type=int, default=5) - p.add_argument("--n_eval_samples", type=int, default=3) - p.add_argument("--rk4_steps", type=int, default=100) - p.add_argument( - "--save_gifs", action="store_true", help="Save trajectory GIFs during eval" - ) - p.add_argument( - "--threshold", - type=float, - default=1.0, - help="Distance threshold in Angstroms for precision/recall (default: 1.0)", - ) - - # logging / wandb - p.add_argument("--log_level", type=str, default="INFO") - p.add_argument("--log_file", type=str, default=None) - p.add_argument("--wandb_project", type=str, default="water-flow") - p.add_argument("--wandb_dir", type=str, default="/home/srivasv/wandb_logs") - p.add_argument("--device", type=str, default="cuda") - args = p.parse_args() - if args.encoder_type == "gvp" and args.embedding_dim is not None: - p.error("--embedding_dim is only valid for cached encoders: slae or esm") - return args - - -def _extract_quality_config(args: argparse.Namespace) -> dict: +def _extract_quality_config(cfg: DictConfig) -> dict: """Extract dataset quality check parameters (always active in preprocessing).""" return { - "max_com_dist": args.max_com_dist, - "max_clash_fraction": args.max_clash_fraction, - "clash_dist": args.clash_dist, - "interface_dist_threshold": args.interface_dist_threshold, - "min_water_residue_ratio": args.min_water_residue_ratio, + "max_com_dist": cfg.data.quality.max_com_dist, + "max_clash_fraction": cfg.data.quality.max_clash_fraction, + "clash_dist": cfg.data.quality.clash_dist, + "interface_dist_threshold": cfg.data.quality.interface_dist_threshold, + "min_water_residue_ratio": cfg.data.quality.min_water_residue_ratio, } -def _extract_water_filter_config(args: argparse.Namespace) -> dict: +def _extract_water_filter_config(cfg: DictConfig) -> dict: """Extract per-water filtering parameters (toggleable).""" return { - "edia_dir": args.edia_dir, - "max_protein_dist": args.max_protein_dist, - "min_edia": args.min_edia, - "max_bfactor_zscore": args.max_bfactor_zscore, - "filter_by_distance": args.filter_by_distance, - "filter_by_edia": args.filter_by_edia, - "filter_by_bfactor": args.filter_by_bfactor, + "edia_dir": cfg.data.edia_dir, + "max_protein_dist": cfg.data.water_filter.max_protein_dist, + "min_edia": cfg.data.water_filter.min_edia, + "max_bfactor_zscore": cfg.data.water_filter.max_bfactor_zscore, + "filter_by_distance": cfg.data.water_filter.filter_by_distance, + "filter_by_edia": cfg.data.water_filter.filter_by_edia, + "filter_by_bfactor": cfg.data.water_filter.filter_by_bfactor, } -def _build_dataset_config(args: argparse.Namespace) -> tuple[dict, dict, dict]: +def _build_dataset_config(cfg: DictConfig) -> tuple[dict, dict, dict]: """ - Build grouped dataset configuration from command-line arguments. + Build grouped dataset configuration from Hydra config. Args: - args: Parsed command-line arguments + cfg: Hydra DictConfig Returns: Tuple of (dataset_kwargs, quality_kwargs, water_filter_kwargs): @@ -355,62 +88,62 @@ def _build_dataset_config(args: argparse.Namespace) -> tuple[dict, dict, dict]: - quality_kwargs: Structure-level quality check parameters - water_filter_kwargs: Per-water filtering parameters """ - quality_kwargs = _extract_quality_config(args) - water_filter_kwargs = _extract_water_filter_config(args) + quality_kwargs = _extract_quality_config(cfg) + water_filter_kwargs = _extract_water_filter_config(cfg) dataset_kwargs = { - "encoder_type": args.encoder_type, - "base_pdb_dir": args.base_pdb_dir, - "geometry_cache_name": args.geometry_cache_name, - "include_mates": args.include_mates, + "encoder_type": cfg.model.encoder_type, + "base_pdb_dir": cfg.data.base_pdb_dir, + "geometry_cache_name": cfg.data.geometry_cache_name, + "include_mates": cfg.data.include_mates, **quality_kwargs, **water_filter_kwargs, } return dataset_kwargs, quality_kwargs, water_filter_kwargs -def _ignored_water_filter_thresholds(args) -> list[str]: +def _ignored_water_filter_thresholds(cfg: DictConfig) -> list[str]: """ Identify water filter thresholds that are disabled. Args: - args: Parsed command-line arguments with filter_by_* flags + cfg: Hydra DictConfig with data.water_filter settings Returns: List of threshold parameter names that are disabled (e.g., ['min_edia']) """ ignored = [] - if not args.filter_by_distance: + if not cfg.data.water_filter.filter_by_distance: ignored.append("max_protein_dist") - if not args.filter_by_edia: + if not cfg.data.water_filter.filter_by_edia: ignored.append("min_edia") - if not args.filter_by_bfactor: + if not cfg.data.water_filter.filter_by_bfactor: ignored.append("max_bfactor_zscore") return ignored -def _log_dataset_filter_config(args, quality_kwargs: dict): +def _log_dataset_filter_config(cfg: DictConfig, quality_kwargs: dict): """ Log dataset quality check and water filter configuration. Args: - args: Parsed command-line arguments with filter settings + cfg: Hydra DictConfig with filter settings quality_kwargs: Structure-level quality check parameters to log """ active_filters = { - "distance": args.filter_by_distance, - "edia": args.filter_by_edia, - "bfactor": args.filter_by_bfactor, + "distance": cfg.data.water_filter.filter_by_distance, + "edia": cfg.data.water_filter.filter_by_edia, + "bfactor": cfg.data.water_filter.filter_by_bfactor, } logger.info(f"Dataset quality checks (always on): {quality_kwargs}") logger.info(f"Water filters (toggleable): {active_filters}") - ignored = _ignored_water_filter_thresholds(args) + ignored = _ignored_water_filter_thresholds(cfg) if ignored: logger.info(f"Ignored water-filter thresholds (disabled): {ignored}") - if args.filter_by_edia and args.edia_dir is None: + if cfg.data.water_filter.filter_by_edia and cfg.data.edia_dir is None: logger.info( - "EDIA filter enabled but --edia_dir is not set; EDIA filtering will be skipped." + "EDIA filter enabled but edia_dir is not set; EDIA filtering will be skipped." ) @@ -480,12 +213,12 @@ def _resolve_embedding_dim( return inferred_dim if override_dim is None else int(override_dim) -def resolve_encoder_config(args, sample_data, node_scalar_in: int): +def resolve_encoder_config(cfg: DictConfig, sample_data, node_scalar_in: int): """ Build a registry-friendly encoder config with inferred dimensions. Args: - args: Parsed command-line arguments containing encoder settings + cfg: Hydra DictConfig containing encoder settings sample_data: HeteroData sample used to infer embedding dimensions node_scalar_in: Number of input scalar features per node @@ -496,18 +229,18 @@ def resolve_encoder_config(args, sample_data, node_scalar_in: int): - ESM: {"encoder_type": "esm", "embedding_key": "embedding", "embedding_dim": 1536, ...} """ encoder_config = { - "encoder_type": args.encoder_type, - "hidden_s": args.hidden_s, - "hidden_v": args.hidden_v, + "encoder_type": cfg.model.encoder_type, + "hidden_s": cfg.model.hidden_s, + "hidden_v": cfg.model.hidden_v, "node_scalar_in": node_scalar_in, - "freeze_encoder": args.freeze_encoder, - "encoder_ckpt": args.encoder_ckpt, + "freeze_encoder": cfg.model.freeze_encoder, + "encoder_ckpt": cfg.model.encoder_ckpt, } - if _uses_cached_embeddings(args.encoder_type): + if _uses_cached_embeddings(cfg.model.encoder_type): encoder_config["embedding_key"] = "embedding" encoder_config["embedding_dim"] = _resolve_embedding_dim( - sample_data, args.encoder_type, args.embedding_dim + sample_data, cfg.model.encoder_type, cfg.model.embedding_dim ) return encoder_config @@ -527,40 +260,40 @@ def log_encoder_sample_stats(sample_data: HeteroData, encoder_type: str) -> None def build_model( - args: argparse.Namespace, device: torch.device, encoder_config: dict + cfg: DictConfig, device: torch.device, encoder_config: dict ) -> FlowWaterGVP: """ Build encoder and flow model using registry-based encoder construction. Args: - args: Parsed command-line arguments with model hyperparameters + cfg: Hydra DictConfig with model hyperparameters device: Torch device to place the model on encoder_config: Registry-friendly config from resolve_encoder_config() Returns: FlowWaterGVP: Initialized model with the specified encoder """ - logger.info(f"Building model with {args.encoder_type.upper()} encoder") + logger.info(f"Building model with {cfg.model.encoder_type.upper()} encoder") logger.info(f"Resolved encoder config: {encoder_config}") encoder = build_encoder(encoder_config, device) model = FlowWaterGVP( encoder=encoder, - hidden_dims=(args.hidden_s, args.hidden_v), - layers=args.flow_layers, - n_message_gvps=args.n_message_gvps, - n_update_gvps=args.n_update_gvps, - drop_rate=args.drop_rate, - k_pw=args.k_pw, - k_ww=args.k_ww, + hidden_dims=(cfg.model.hidden_s, cfg.model.hidden_v), + layers=cfg.model.flow_layers, + n_message_gvps=cfg.model.n_message_gvps, + n_update_gvps=cfg.model.n_update_gvps, + drop_rate=cfg.model.drop_rate, + k_pw=cfg.model.k_pw, + k_ww=cfg.model.k_ww, ).to(device) return model def run_eval_sampling( - flow_matcher, val_loader, args, epoch, device, global_step, eval_indices, run_dir + flow_matcher, val_loader, cfg, epoch, device, global_step, eval_indices, run_dir ): """Run RK4 integration on fixed eval samples and log results. @@ -578,15 +311,15 @@ def run_eval_sampling( out = flow_matcher.rk4_integrate( graph, - num_steps=args.rk4_steps, - use_sc=args.use_self_cond, + num_steps=cfg.logging.rk4_steps, + use_sc=cfg.flow.use_self_cond, device=device, return_trajectory=True, )[0] # rk4_integrate returns a list, get the single result # compute metrics final_metrics = compute_placement_metrics( - pred=out["water_pred"], true=out["water_true"], threshold=args.threshold + pred=out["water_pred"], true=out["water_true"], threshold=cfg.logging.threshold ) final_rmsd = compute_rmsd(out["water_pred"], out["water_true"]) @@ -619,7 +352,7 @@ def run_eval_sampling( plt.close() # save GIF if requested - if args.save_gifs and "trajectory" in out: + if cfg.logging.save_gifs and "trajectory" in out: gif_path = run_dir / "gifs" / f"epoch{epoch}_sample{i}.gif" gif_path.parent.mkdir(parents=True, exist_ok=True) create_trajectory_gif( @@ -650,7 +383,7 @@ def train_epoch( train_loader: DataLoader, optimizer: AdamW, warmup_scheduler, - args: argparse.Namespace, + cfg: DictConfig, epoch: int, optimizer_step_count: int, ) -> tuple[dict[str, float], int, int]: @@ -664,15 +397,15 @@ def train_epoch( pbar = tqdm(train_loader, desc=f"Epoch {epoch} [Train]") for step, batch in enumerate(pbar): - batch = batch.to(args.device) + batch = batch.to(cfg.logging.device) if batch["water"].num_nodes == 0: skipped_batches += 1 continue metrics = flow_matcher.training_step( batch, - use_self_conditioning=args.use_self_cond, - accumulation_steps=args.grad_accum_steps, + use_self_conditioning=cfg.flow.use_self_cond, + accumulation_steps=cfg.training.optimizer.grad_accum_steps, ) if metrics["per_sample_info"] is not None: @@ -697,11 +430,11 @@ def train_epoch( total_rmsd += metrics["rmsd"] # Step optimizer every grad_accum_steps - if (step + 1) % args.grad_accum_steps == 0: - if args.grad_clip > 0: + if (step + 1) % cfg.training.optimizer.grad_accum_steps == 0: + if cfg.training.optimizer.grad_clip > 0: torch.nn.utils.clip_grad_norm_( [p for p in flow_matcher.model.parameters() if p.requires_grad], - max_norm=args.grad_clip, + max_norm=cfg.training.optimizer.grad_clip, ) optimizer.step() optimizer.zero_grad(set_to_none=True) @@ -710,7 +443,7 @@ def train_epoch( # Step warmup scheduler per optimizer step if ( warmup_scheduler is not None - and optimizer_step_count <= args.warmup_steps + and optimizer_step_count <= cfg.training.scheduler.warmup_steps ): warmup_scheduler.step() @@ -732,16 +465,16 @@ def train_epoch( ) # Handle remaining gradients at end of epoch - if (step + 1) % args.grad_accum_steps != 0: - if args.grad_clip > 0: + if (step + 1) % cfg.training.optimizer.grad_accum_steps != 0: + if cfg.training.optimizer.grad_clip > 0: torch.nn.utils.clip_grad_norm_( [p for p in flow_matcher.model.parameters() if p.requires_grad], - max_norm=args.grad_clip, + max_norm=cfg.training.optimizer.grad_clip, ) optimizer.step() optimizer.zero_grad(set_to_none=True) optimizer_step_count += 1 - if warmup_scheduler is not None and optimizer_step_count <= args.warmup_steps: + if warmup_scheduler is not None and optimizer_step_count <= cfg.training.scheduler.warmup_steps: warmup_scheduler.step() final_global_step = (epoch - 1) * len(train_loader) + len(train_loader) - 1 @@ -773,7 +506,7 @@ def train_epoch( def val_epoch( flow_matcher: FlowMatcher, val_loader: DataLoader, - args: argparse.Namespace, + cfg: DictConfig, epoch: int, ) -> dict[str, float]: """Single validation epoch.""" @@ -783,7 +516,7 @@ def val_epoch( processed_batches = 0 for batch in tqdm(val_loader, desc=f"Epoch {epoch} [Val]"): - batch = batch.to(args.device) + batch = batch.to(cfg.logging.device) if batch["water"].num_nodes == 0: skipped_batches += 1 continue @@ -856,7 +589,7 @@ def save_checkpoint( logger.info(f"{'Best ' if best else ''}Checkpoint saved: {path}") -def build_scheduler(optimizer, args): +def build_scheduler(optimizer, cfg: DictConfig): """ Build warmup and main learning rate schedulers. @@ -865,82 +598,97 @@ def build_scheduler(optimizer, args): Args: optimizer: AdamW optimizer instance - args: Parsed arguments with scheduler configuration + cfg: Hydra DictConfig with scheduler configuration Returns: Tuple of (warmup_scheduler, main_scheduler), either may be None """ # Warmup scheduler (stepped per optimizer step) warmup_scheduler = None - if args.warmup_steps > 0: + if cfg.training.scheduler.warmup_steps > 0: warmup_scheduler = LinearLR( - optimizer, start_factor=1e-8, end_factor=1.0, total_iters=args.warmup_steps + optimizer, + start_factor=1e-8, + end_factor=1.0, + total_iters=cfg.training.scheduler.warmup_steps, ) # Main scheduler (stepped per epoch, after warmup) main_scheduler = None - if args.scheduler == "cosine": + if cfg.training.scheduler.type == "cosine": main_scheduler = CosineAnnealingLR( - optimizer, T_max=args.epochs, eta_min=args.lr * args.eta_min_factor + optimizer, + T_max=cfg.training.epochs, + eta_min=cfg.training.optimizer.lr * cfg.training.scheduler.eta_min_factor, ) - elif args.scheduler == "step": + elif cfg.training.scheduler.type == "step": main_scheduler = StepLR( - optimizer, step_size=args.step_size, gamma=args.step_gamma + optimizer, + step_size=cfg.training.scheduler.step_size, + gamma=cfg.training.scheduler.step_gamma, ) return warmup_scheduler, main_scheduler -def main(): +@hydra.main(version_base=None, config_path="../configs", config_name="train") +def main(cfg: DictConfig) -> None: """Run the full training pipeline.""" - args = parse_args() - device = torch.device(args.device if torch.cuda.is_available() else "cpu") + device = torch.device(cfg.logging.device if torch.cuda.is_available() else "cpu") - if args.run_name is None: - args.run_name = generate_run_name(args) + # Generate run name if not provided + run_name = cfg.logging.run_name or generate_run_name(cfg) - run_dir = Path(args.save_dir) / args.run_name + # Determine save directory (Hydra changes cwd, so use absolute paths) + save_dir = Path(cfg.logging.save_dir) if cfg.logging.save_dir else Path.cwd() + run_dir = save_dir / run_name run_dir.mkdir(parents=True, exist_ok=True) (run_dir / "checkpoints").mkdir(exist_ok=True) (run_dir / "plots").mkdir(exist_ok=True) (run_dir / "gifs").mkdir(exist_ok=True) - log_file = Path(args.log_file) if args.log_file else run_dir / "train.log" - setup_logging_for_tqdm(level=args.log_level, log_file=str(log_file)) + log_file = Path(cfg.logging.log_file) if cfg.logging.log_file else run_dir / "train.log" + setup_logging_for_tqdm(level=cfg.logging.log_level, log_file=str(log_file)) logger.info("=" * 60) - logger.info(f"Run name: {args.run_name}") + logger.info(f"Run name: {run_name}") logger.info(f"Run directory: {run_dir}") logger.info(f"Log file: {log_file}") logger.info("=" * 60) + # Save resolved Hydra config + config_file = run_dir / "config.yaml" + with open(config_file, "w") as f: + f.write(OmegaConf.to_yaml(cfg)) + logger.info(f"Configuration saved to: {config_file}") + # data loaders - dataset_kwargs, quality_kwargs, _ = _build_dataset_config(args) - _log_dataset_filter_config(args, quality_kwargs) + dataset_kwargs, quality_kwargs, _ = _build_dataset_config(cfg) + _log_dataset_filter_config(cfg, quality_kwargs) train_loader = get_dataloader( - pdb_list_file=args.train_list, - processed_dir=args.processed_dir, - batch_size=args.batch_size, + pdb_list_file=cfg.train_list, + processed_dir=cfg.data.processed_dir, + batch_size=cfg.training.batch_size, shuffle=True, - num_workers=args.num_workers, - pin_memory=args.pin_memory, - prefetch_factor=args.prefetch_factor, - persistent_workers=args.persistent_workers, - duplicate_single_sample=args.duplicate_single_sample, + num_workers=cfg.training.dataloader.num_workers, + pin_memory=cfg.training.dataloader.pin_memory, + prefetch_factor=cfg.training.dataloader.prefetch_factor, + persistent_workers=cfg.training.dataloader.persistent_workers, + duplicate_single_sample=cfg.data.duplicate_single_sample, **dataset_kwargs, ) val_loader = get_dataloader( - pdb_list_file=args.val_list, - processed_dir=args.processed_dir, - batch_size=args.batch_size, + pdb_list_file=cfg.val_list, + processed_dir=cfg.data.processed_dir, + batch_size=cfg.training.batch_size, shuffle=False, - num_workers=args.num_workers, - pin_memory=args.pin_memory, - prefetch_factor=args.prefetch_factor, - persistent_workers=args.persistent_workers, - duplicate_single_sample=args.duplicate_single_sample, + num_workers=cfg.training.dataloader.num_workers, + pin_memory=cfg.training.dataloader.pin_memory, + prefetch_factor=cfg.training.dataloader.prefetch_factor, + persistent_workers=cfg.training.dataloader.persistent_workers, + duplicate_single_sample=cfg.data.duplicate_single_sample, **dataset_kwargs, ) @@ -948,7 +696,7 @@ def main(): np.random.seed(42) eval_indices = np.random.choice( len(val_loader.dataset), - min(args.n_eval_samples, len(val_loader.dataset)), + min(cfg.logging.n_eval_samples, len(val_loader.dataset)), replace=False, ).tolist() @@ -967,43 +715,38 @@ def main(): node_scalar_in = int(sample_data["protein"].x.shape[-1]) logger.info(f"Detected protein input dimension: {node_scalar_in}") - log_encoder_sample_stats(sample_data, args.encoder_type) + log_encoder_sample_stats(sample_data, cfg.model.encoder_type) encoder_config = resolve_encoder_config( - args, sample_data, node_scalar_in=node_scalar_in + cfg, sample_data, node_scalar_in=node_scalar_in ) - config_dict = vars(args).copy() + # Create config dict for wandb logging + config_dict = OmegaConf.to_container(cfg, resolve=True) config_dict["active_water_filters"] = { - "distance": args.filter_by_distance, - "edia": args.filter_by_edia, - "bfactor": args.filter_by_bfactor, + "distance": cfg.data.water_filter.filter_by_distance, + "edia": cfg.data.water_filter.filter_by_edia, + "bfactor": cfg.data.water_filter.filter_by_bfactor, } - config_dict["ignored_water_filter_thresholds"] = _ignored_water_filter_thresholds( - args - ) + config_dict["ignored_water_filter_thresholds"] = _ignored_water_filter_thresholds(cfg) config_dict["node_scalar_in"] = node_scalar_in config_dict["resolved_encoder_config"] = encoder_config - config_file = run_dir / "config.json" - with open(config_file, "w") as f: - json.dump(config_dict, f, indent=2) - logger.info(f"Configuration saved to: {config_file}") wandb.init( - project=args.wandb_project, - dir=args.wandb_dir, - name=args.run_name, + project=cfg.logging.wandb.project, + dir=cfg.logging.wandb.dir, + name=run_name, config=config_dict, ) - model = build_model(args, device, encoder_config=encoder_config) + model = build_model(cfg, device, encoder_config=encoder_config) trainable_params, total_params = count_parameters(model) logger.info("Model statistics:") logger.info(f"Trainable parameters: {trainable_params:,}") logger.info(f"Total parameters: {total_params:,}") # quick forward pass sanity check for cached embedding encoders - if _uses_cached_embeddings(args.encoder_type): - logger.info(f"Testing forward pass with {args.encoder_type.upper()}...") + if _uses_cached_embeddings(cfg.model.encoder_type): + logger.info(f"Testing forward pass with {cfg.model.encoder_type.upper()}...") model.eval() batch = next(iter(train_loader)).to(device) with torch.no_grad(): @@ -1018,30 +761,30 @@ def main(): flow_matcher = FlowMatcher( model=model, - p_self_cond=args.p_self_cond, - use_distortion=args.use_distortion, - p_distort=args.p_distort, - t_distort=args.t_distort, - sigma_distort=args.sigma_distort, + p_self_cond=cfg.flow.p_self_cond, + use_distortion=cfg.flow.use_distortion, + p_distort=cfg.flow.p_distort, + t_distort=cfg.flow.t_distort, + sigma_distort=cfg.flow.sigma_distort, ) optimizer = AdamW( [p for p in model.parameters() if p.requires_grad], - lr=args.lr, - weight_decay=args.weight_decay, + lr=cfg.training.optimizer.lr, + weight_decay=cfg.training.optimizer.weight_decay, ) - warmup_scheduler, main_scheduler = build_scheduler(optimizer, args) + warmup_scheduler, main_scheduler = build_scheduler(optimizer, cfg) best_val_loss = float("inf") optimizer_step_count = 0 - for epoch in range(1, args.epochs + 1): + for epoch in range(1, cfg.training.epochs + 1): train_metrics, global_step, optimizer_step_count = train_epoch( flow_matcher, train_loader, optimizer, warmup_scheduler, - args, + cfg, epoch, optimizer_step_count, ) @@ -1049,12 +792,12 @@ def main(): train_metrics["epoch"] = epoch wandb.log(train_metrics, step=global_step) - val_metrics = val_epoch(flow_matcher, val_loader, args, epoch) + val_metrics = val_epoch(flow_matcher, val_loader, cfg, epoch) val_metrics["epoch"] = epoch wandb.log(val_metrics, step=global_step) # Step main scheduler per epoch (after warmup completes) - if main_scheduler is not None and optimizer_step_count >= args.warmup_steps: + if main_scheduler is not None and optimizer_step_count >= cfg.training.scheduler.warmup_steps: main_scheduler.step() logger.info( @@ -1075,7 +818,7 @@ def main(): best=True, ) - if epoch % args.save_every == 0: + if epoch % cfg.logging.save_every == 0: save_checkpoint( model, optimizer, @@ -1086,11 +829,11 @@ def main(): run_dir / "checkpoints" / f"epoch_{epoch}.pt", ) - if epoch % args.eval_every == 0: + if epoch % cfg.logging.eval_every == 0: eval_metrics = run_eval_sampling( flow_matcher, val_loader, - args, + cfg, epoch, device, global_step, diff --git a/src/dataset.py b/src/dataset.py index badd668..6a600a8 100644 --- a/src/dataset.py +++ b/src/dataset.py @@ -659,7 +659,7 @@ def __init__( pdb_list_file: str, processed_dir: str, encoder_type: str = "gvp", - base_pdb_dir: str = "/sb/wankowicz_lab/data/srivasv/pdb_redo_data", + base_pdb_dir: str | None = None, cutoff: float = 8.0, include_mates: bool = True, geometry_cache_name: str = "geometry", @@ -722,6 +722,8 @@ def __init__( # Directory-based separation: geometry/ vs geometry_mates/ cache_suffix = "_mates" if include_mates else "" self.geometry_dir = self.cache_dir / f"{geometry_cache_name}{cache_suffix}" + if base_pdb_dir is None: + raise ValueError("base_pdb_dir is required") self.base_pdb_dir = Path(base_pdb_dir) self.cutoff = cutoff self.encoder_type = encoder_type @@ -973,7 +975,7 @@ def _preprocess_one(self, entry: dict, cache_path: Path): protein_pos = protein_pos - center protein_elements = [str(e).upper() for e in protein_atoms.element] - protein_x = element_onehot(protein_elements) + protein_feat = element_onehot(protein_elements) # compute residue indices (including ins_code to match ESM/SLAE residue counting) res_id = protein_atoms.res_id @@ -1002,17 +1004,17 @@ def _preprocess_one(self, entry: dict, cache_path: Path): if water_atoms: water_pos = torch.tensor(water_atoms.coord, dtype=torch.float32) - center water_elements = [str(e).upper() for e in water_atoms.element] - water_x = element_onehot(water_elements) + water_feat = element_onehot(water_elements) else: water_pos = torch.zeros((0, 3), dtype=torch.float32) - water_x = torch.zeros((0, len(ELEMENT_VOCAB) + 1), dtype=torch.float32) + water_feat = torch.zeros((0, len(ELEMENT_VOCAB) + 1), dtype=torch.float32) # process symmetry mate atoms mate_coords = crystal_data["mate_coords"] if mate_coords.shape[0] > 0: mate_pos = torch.tensor(mate_coords, dtype=torch.float32) - center mate_elements = [a.symbol.upper() for a in crystal_data["mate_atoms"]] - mate_x = element_onehot(mate_elements) + mate_feat = element_onehot(mate_elements) # compute mate residue indices (group atoms by actual residue) mate_residue_keys = [(a.chain, a.resi) for a in crystal_data["mate_atoms"]] @@ -1023,14 +1025,14 @@ def _preprocess_one(self, entry: dict, cache_path: Path): ) else: mate_pos = torch.zeros((0, 3), dtype=torch.float32) - mate_x = torch.zeros((0, len(ELEMENT_VOCAB) + 1), dtype=torch.float32) + mate_feat = torch.zeros((0, len(ELEMENT_VOCAB) + 1), dtype=torch.float32) mate_res_idx = torch.empty(0, dtype=torch.long) # Compute final protein data based on include_mates flag num_asu_protein = protein_pos.size(0) if self.include_mates and mate_pos.size(0) > 0: final_protein_pos = torch.cat([protein_pos, mate_pos], dim=0) - final_protein_x = torch.cat([protein_x, mate_x], dim=0) + final_protein_feat = torch.cat([protein_feat, mate_feat], dim=0) # Offset mate residue indices by max protein residue index max_res_idx = ( protein_res_idx.max().item() if protein_res_idx.numel() > 0 else -1 @@ -1041,7 +1043,7 @@ def _preprocess_one(self, entry: dict, cache_path: Path): ) else: final_protein_pos = protein_pos - final_protein_x = protein_x + final_protein_feat = protein_feat final_protein_res_idx = protein_res_idx # Compute PP edges and features @@ -1067,10 +1069,10 @@ def _preprocess_one(self, entry: dict, cache_path: Path): torch.save( { "protein_pos": final_protein_pos, - "protein_x": final_protein_x, + "protein_feat": final_protein_feat, "protein_res_idx": final_protein_res_idx, "water_pos": water_pos, - "water_x": water_x, + "water_feat": water_feat, # PP topology and features (precomputed) "pp_edge_index": pp_edge_index, "pp_edge_unit_vectors": pp_edge_unit_vectors, @@ -1160,7 +1162,7 @@ def __getitem__(self, idx: int) -> HeteroData: # load all data directly from cache (already includes mates if applicable) protein_pos = cached["protein_pos"] - protein_x = cached["protein_x"] + protein_feat = cached["protein_feat"] protein_res_idx = cached["protein_res_idx"] pp_edge_index = cached["pp_edge_index"] pp_edge_unit_vectors = cached["pp_edge_unit_vectors"] @@ -1168,7 +1170,7 @@ def __getitem__(self, idx: int) -> HeteroData: num_asu_protein = cached["num_asu_protein"] num_protein_residues = cached["num_protein_residues"] water_pos = cached["water_pos"] - water_x = cached["water_x"] + water_feat = cached["water_feat"] # extract ASU protein residue indices for embedding loading asu_protein_res_idx = protein_res_idx[:num_asu_protein] @@ -1180,7 +1182,7 @@ def __getitem__(self, idx: int) -> HeteroData: int(protein_res_idx.max().item() + 1) if protein_res_idx.numel() > 0 else 0 ) - data["protein"].x = protein_x + data["protein"].x = protein_feat data["protein"].pos = protein_pos data["protein"].residue_index = protein_res_idx data["protein"].num_nodes = protein_pos.size(0) @@ -1195,7 +1197,7 @@ def __getitem__(self, idx: int) -> HeteroData: num_protein_residues=num_protein_residues, ) - data["water"].x = water_x + data["water"].x = water_feat data["water"].pos = water_pos data["water"].num_nodes = water_pos.size(0) diff --git a/src/flow.py b/src/flow.py index ad5f7e4..dadf5a4 100644 --- a/src/flow.py +++ b/src/flow.py @@ -741,12 +741,12 @@ def _setup_water_nodes_from_ratio( x = torch.randn(total_waters, 3, device=device) * sigma_per_water.unsqueeze(-1) # create water features (oxygen one-hot, index 2 for 'O' in ELEMENT_VOCAB) - water_x = torch.zeros(total_waters, 16, device=device) - water_x[:, 2] = 1.0 # oxygen is index 2 in ELEMENT_VOCAB + water_feat = torch.zeros(total_waters, 16, device=device) + water_feat[:, 2] = 1.0 # oxygen is index 2 in ELEMENT_VOCAB # update graph with new water nodes g["water"].pos = x - g["water"].x = water_x + g["water"].x = water_feat g["water"].batch = batch_w g["water"].num_nodes = total_waters diff --git a/tests/test_dataset.py b/tests/test_dataset.py index b8b4dae..8232b4d 100644 --- a/tests/test_dataset.py +++ b/tests/test_dataset.py @@ -1883,10 +1883,10 @@ def test_cache_content_validation( required_keys = [ "protein_pos", - "protein_x", + "protein_feat", "protein_res_idx", "water_pos", - "water_x", + "water_feat", "pp_edge_index", "pp_edge_unit_vectors", "pp_edge_rbf", diff --git a/tests/test_train_config.py b/tests/test_train_config.py index aae868a..aad8212 100644 --- a/tests/test_train_config.py +++ b/tests/test_train_config.py @@ -1,7 +1,6 @@ -from argparse import Namespace - import pytest import torch +from omegaconf import DictConfig, OmegaConf from torch_geometric.data import HeteroData from scripts.inference import build_model_from_config @@ -9,7 +8,6 @@ _required_embedding_field, _resolve_embedding_dim, _uses_cached_embeddings, - parse_args, resolve_encoder_config, ) from src.encoder_base import build_encoder @@ -61,16 +59,18 @@ def test_resolve_embedding_dim_raises_on_embedding_type_mismatch( def test_resolve_encoder_config_uses_embedding_dim(sample_cached_embedding_data): - args = Namespace( - encoder_type="slae", - hidden_s=256, - hidden_v=64, - freeze_encoder=False, - encoder_ckpt=None, - embedding_dim=None, - ) - - config = resolve_encoder_config(args, sample_cached_embedding_data, 16) + cfg = OmegaConf.create({ + "model": { + "encoder_type": "slae", + "hidden_s": 256, + "hidden_v": 64, + "freeze_encoder": False, + "encoder_ckpt": None, + "embedding_dim": None, + } + }) + + config = resolve_encoder_config(cfg, sample_cached_embedding_data, 16) assert config["embedding_key"] == "embedding" assert config["embedding_dim"] == 128 @@ -80,16 +80,18 @@ def test_resolve_encoder_config_uses_embedding_dim(sample_cached_embedding_data) def test_resolve_encoder_config_applies_embedding_override( sample_cached_embedding_data, ): - args = Namespace( - encoder_type="slae", - hidden_s=256, - hidden_v=64, - freeze_encoder=False, - encoder_ckpt=None, - embedding_dim=128, - ) - - config = resolve_encoder_config(args, sample_cached_embedding_data, 16) + cfg = OmegaConf.create({ + "model": { + "encoder_type": "slae", + "hidden_s": 256, + "hidden_v": 64, + "freeze_encoder": False, + "encoder_ckpt": None, + "embedding_dim": 128, + } + }) + + config = resolve_encoder_config(cfg, sample_cached_embedding_data, 16) assert config["embedding_dim"] == 128 @@ -97,16 +99,18 @@ def test_resolve_encoder_config_applies_embedding_override( def test_cached_encoder_model_construction_succeeds( sample_cached_embedding_data, device ): - args = Namespace( - encoder_type="slae", - hidden_s=256, - hidden_v=64, - freeze_encoder=False, - encoder_ckpt=None, - embedding_dim=None, - ) - - encoder_config = resolve_encoder_config(args, sample_cached_embedding_data, 16) + cfg = OmegaConf.create({ + "model": { + "encoder_type": "slae", + "hidden_s": 256, + "hidden_v": 64, + "freeze_encoder": False, + "encoder_ckpt": None, + "embedding_dim": None, + } + }) + + encoder_config = resolve_encoder_config(cfg, sample_cached_embedding_data, 16) encoder = build_encoder(encoder_config, device) model = FlowWaterGVP(encoder=encoder) @@ -130,49 +134,6 @@ def test_inference_build_model_from_config_uses_embedding_dim(device): assert model.encoder.output_dims == (128, 0) -def test_parse_args_rejects_embedding_dim_for_gvp(monkeypatch): - monkeypatch.setattr( - "sys.argv", - [ - "train.py", - "--train_list", - "train.txt", - "--val_list", - "val.txt", - "--encoder_type", - "gvp", - "--embedding_dim", - "128", - ], - ) - - with pytest.raises(SystemExit): - parse_args() - - -def test_dataset_defaults_match_train_defaults(monkeypatch): - """Verify dataset.py defaults match train.py argparse defaults.""" - import inspect - - from src.dataset import ProteinWaterDataset - - monkeypatch.setattr( - "sys.argv", ["train.py", "--train_list", "t.txt", "--val_list", "v.txt"] - ) - args = parse_args() - - sig = inspect.signature(ProteinWaterDataset.__init__) - dataset_defaults = { - k: v.default - for k, v in sig.parameters.items() - if v.default is not inspect.Parameter.empty - } - - assert args.min_water_residue_ratio == dataset_defaults["min_water_residue_ratio"] - assert args.max_protein_dist == dataset_defaults["max_protein_dist"] - assert args.max_com_dist == dataset_defaults["max_com_dist"] - - def test_inference_extracts_filter_config_from_training_config(): """Verify inference correctly extracts filter params from training config.""" from scripts.inference import _extract_dataset_filter_config From efa739a41e56de173c538083961a044a7b3a12ae Mon Sep 17 00:00:00 2001 From: Vratin Srivastava Date: Tue, 24 Mar 2026 16:30:16 -0500 Subject: [PATCH 2/8] fixing config loading in inference and ty checks --- scripts/inference.py | 15 +++++++++------ scripts/train.py | 12 +++++++----- 2 files changed, 16 insertions(+), 11 deletions(-) diff --git a/scripts/inference.py b/scripts/inference.py index e270957..8848380 100644 --- a/scripts/inference.py +++ b/scripts/inference.py @@ -45,20 +45,23 @@ def load_config(run_dir: Path) -> dict: Load training configuration from run directory. Args: - run_dir: Path to training run directory containing config.json + run_dir: Path to training run directory containing config.yaml Returns: Dict with training configuration parameters Raises: - FileNotFoundError: If config.json doesn't exist in run_dir + FileNotFoundError: If config.yaml doesn't exist in run_dir """ - config_path = run_dir / "config.json" + config_path = run_dir / "config.yaml" if not config_path.exists(): raise FileNotFoundError(f"Config file not found: {config_path}") - with open(config_path, "r") as f: - config = json.load(f) + from typing import cast + + from omegaconf import OmegaConf + + config = cast(dict, OmegaConf.to_container(OmegaConf.load(config_path), resolve=True)) return config @@ -168,7 +171,7 @@ def run_inference_batch( num_steps: int, use_sc: bool, device: str, - water_ratio: float = None, + water_ratio: float | None = None, ) -> list: """ Run inference on a batch of graphs. diff --git a/scripts/train.py b/scripts/train.py index 7398e3c..7b86c2d 100644 --- a/scripts/train.py +++ b/scripts/train.py @@ -16,6 +16,7 @@ from datetime import datetime from pathlib import Path +from typing import cast import hydra import matplotlib.pyplot as plt @@ -409,8 +410,9 @@ def train_epoch( ) if metrics["per_sample_info"] is not None: - per_sample_losses = metrics["per_sample_info"]["losses"].cpu() - num_graphs = metrics["per_sample_info"]["num_graphs"] + per_sample_info = cast(dict, metrics["per_sample_info"]) + per_sample_losses = per_sample_info["losses"].cpu() + num_graphs = per_sample_info["num_graphs"] if hasattr(batch, "pdb_id"): pdb_ids = ( @@ -426,8 +428,8 @@ def train_epoch( logger.warning("=" * 60) processed_batches += 1 - total_loss += metrics["loss"] - total_rmsd += metrics["rmsd"] + total_loss += cast(float, metrics["loss"]) + total_rmsd += cast(float, metrics["rmsd"]) # Step optimizer every grad_accum_steps if (step + 1) % cfg.training.optimizer.grad_accum_steps == 0: @@ -721,7 +723,7 @@ def main(cfg: DictConfig) -> None: ) # Create config dict for wandb logging - config_dict = OmegaConf.to_container(cfg, resolve=True) + config_dict = cast(dict, OmegaConf.to_container(cfg, resolve=True)) config_dict["active_water_filters"] = { "distance": cfg.data.water_filter.filter_by_distance, "edia": cfg.data.water_filter.filter_by_edia, From 6c829fbfb3e0eb54cd006b0fd0946b40cc8c14f8 Mon Sep 17 00:00:00 2001 From: Vratin Srivastava Date: Tue, 24 Mar 2026 16:39:40 -0500 Subject: [PATCH 3/8] hydra config details --- README.md | 178 +++++++++++++++++++++++++++++++----------------------- 1 file changed, 101 insertions(+), 77 deletions(-) diff --git a/README.md b/README.md index bbd681c..cd16a4f 100644 --- a/README.md +++ b/README.md @@ -15,10 +15,17 @@ WaterFlow/ │ ├── constants.py # Shared constants (RBF bins, etc.) │ └── utils.py # Metrics, plotting, logging utilities ├── scripts/ # Executable scripts -│ ├── train.py # Training pipeline -│ ├── inference.py # Run inference on trained models +│ ├── train.py # Training pipeline (Hydra-based) +│ ├── inference.py # Run inference on trained models (Hydra-based) │ ├── generate_esm_embeddings.py # Precompute ESM embeddings │ └── generate_slae_embeddings.py # Precompute SLAE embeddings +├── configs/ # Hydra configuration files +│ ├── train.yaml # Main training config +│ ├── inference.yaml # Main inference config +│ ├── data/default.yaml # Data paths and quality filters +│ ├── model/ # Encoder configs (gvp, esm, slae) +│ ├── flow/default.yaml # Flow matching parameters +│ └── logging/default.yaml # Checkpointing and W&B settings ├── tests/ # Test suite │ ├── test_dataset.py # Dataset and preprocessing tests │ ├── test_flow.py # Flow matching tests @@ -189,26 +196,26 @@ uv run python -m scripts.generate_slae_embeddings \ ## Training +WaterFlow uses [Hydra](https://hydra.cc/) for configuration. Configs are structured under `configs/` with modular defaults. + ### GVP Encoder (no precomputed embeddings required) ```bash uv run python -m scripts.train \ - --train_list splits/train_list_0.95.txt \ - --val_list splits/valid_list_0.05.txt \ - --encoder_type gvp \ - --batch_size 4 + train_list=splits/train_list_0.95.txt \ + val_list=splits/valid_list_0.05.txt ``` ### ESM Encoder (requires precomputed ESM embeddings) ```bash uv run python -m scripts.train \ - --train_list splits/train_list_0.95.txt \ - --val_list splits/valid_list_0.05.txt \ - --encoder_type esm \ - --batch_size 1 \ - --grad_accum_steps 4 \ - --processed_dir ~/flow_cache/ + train_list=splits/train_list_0.95.txt \ + val_list=splits/valid_list_0.05.txt \ + model=esm \ + training.batch_size=1 \ + training.optimizer.grad_accum_steps=4 \ + data.processed_dir=~/flow_cache/ ``` ### Resuming from Checkpoints @@ -218,67 +225,75 @@ To resume training from a checkpoint, you can load the model weights and optimiz ```bash # Checkpoints are saved in //checkpoints/ # - best.pt: Best validation loss -# - epoch_N.pt: Periodic checkpoints every --save_every epochs +# - epoch_N.pt: Periodic checkpoints every logging.save_every epochs ``` -### Key Training Arguments - -| Argument | Default | Description | -|----------|---------|-------------| -| `--train_list` | required | Path to training split file | -| `--val_list` | required | Path to validation split file | -| `--encoder_type` | `gvp` | Encoder type: `gvp`, `esm`, or `slae` | -| `--batch_size` | `4` | Batch size (use smaller for ESM due to memory) | -| `--grad_accum_steps` | `1` | Gradient accumulation steps (effective batch = batch_size * grad_accum_steps) | -| `--flow_layers` | `3` | Number of flow GVP layers | -| `--hidden_s` | `256` | Scalar hidden dimension | -| `--hidden_v` | `64` | Vector hidden dimension | -| `--epochs` | `200` | Number of training epochs | -| `--lr` | `1e-3` | Learning rate | -| `--scheduler` | `cosine` | LR scheduler: `cosine`, `step`, or `none` | -| `--warmup_steps` | `0` | Linear warmup steps | -| `--processed_dir` | `~/flow_cache/` | Cache directory for preprocessed data | -| `--save_dir` | `../flow_checkpoints` | Directory to save checkpoints | -| `--save_every` | `10` | Save checkpoint every N epochs | -| `--eval_every` | `5` | Run evaluation every N epochs | -| `--edia_dir` | (none) | Root directory for EDIA CSV files | -| `--min_edia` | `0.4` | Minimum EDIA score threshold for waters | -| `--no_filter_by_edia` | - | Disable EDIA-based water filtering | +### Configuration Structure + +Training configuration is organized into modular YAML files: + +| Config | Path | Description | +|--------|------|-------------| +| Main | `configs/train.yaml` | Training entry point with defaults | +| Data | `configs/data/default.yaml` | Data paths and quality filters | +| Model | `configs/model/{gvp,esm,slae}.yaml` | Encoder and flow architecture | +| Flow | `configs/flow/default.yaml` | Flow matching parameters | +| Logging | `configs/logging/default.yaml` | Checkpointing and W&B settings | + +### Key Training Options + +| Config Key | Default | Description | +|------------|---------|-------------| +| `train_list` | required | Path to training split file | +| `val_list` | required | Path to validation split file | +| `model` | `gvp` | Model config: `gvp`, `esm`, or `slae` | +| `training.batch_size` | `4` | Batch size (use smaller for ESM) | +| `training.optimizer.grad_accum_steps` | `1` | Gradient accumulation steps | +| `training.epochs` | `200` | Number of training epochs | +| `training.optimizer.lr` | `1e-3` | Learning rate | +| `training.scheduler.type` | `cosine` | LR scheduler: `cosine`, `step`, `none` | +| `data.processed_dir` | null | Cache directory for preprocessed data | +| `logging.save_dir` | null | Directory to save checkpoints | +| `logging.save_every` | `10` | Save checkpoint every N epochs | +| `logging.eval_every` | `5` | Run evaluation every N epochs | ### Weights & Biases Logging Training automatically logs to W&B. Configure with: -| Argument | Default | Description | -|----------|---------|-------------| -| `--wandb_project` | `water-flow` | W&B project name | -| `--wandb_dir` | `../wandb_logs` | Local W&B log directory | -| `--run_name` | auto-generated | Custom run name (format: `YYYYMMDD_HHMMSS_encoder_layers_hidden`) | +| Config Key | Default | Description | +|------------|---------|-------------| +| `logging.wandb.project` | `water-flow` | W&B project name | +| `logging.wandb.dir` | null | Local W&B log directory | +| `logging.run_name` | auto-generated | Custom run name | ## Quality Filtering -WaterFlow applies multiple quality filters to ensure high-quality training data. +WaterFlow applies multiple quality filters to ensure high-quality training data. These are configured in `configs/data/default.yaml`. ### Structure-Level Quality Checks These checks determine whether a structure is included in training: -| Parameter | Default | Description | -|-----------|---------|-------------| -| `--max_com_dist` | `25.0` | Max protein-water center-of-mass distance (A) | -| `--max_clash_fraction` | `0.05` | Max fraction of waters clashing with protein | -| `--clash_dist` | `2.0` | Distance threshold for clash detection (A) | -| `--min_water_residue_ratio` | `0.6` | Minimum waters per residue ratio | +| Config Key | Default | Description | +|------------|---------|-------------| +| `data.quality.max_com_dist` | `25.0` | Max protein-water center-of-mass distance (A) | +| `data.quality.max_clash_fraction` | `0.05` | Max fraction of waters clashing with protein | +| `data.quality.clash_dist` | `2.0` | Distance threshold for clash detection (A) | +| `data.quality.min_water_residue_ratio` | `0.6` | Minimum waters per residue ratio | ### Per-Water Quality Filters -These filters remove individual low-quality waters (can be toggled): +These filters remove individual low-quality waters (toggleable via config): -| Parameter | Default | Toggle Flag | Description | -|-----------|---------|-------------|-------------| -| `--max_protein_dist` | `5.0` | `--no_filter_by_distance` | Remove waters far from protein | -| `--min_edia` | `0.4` | `--no_filter_by_edia` | Remove waters with low EDIA scores | -| `--max_bfactor_zscore` | `1.5` | `--no_filter_by_bfactor` | Remove waters with high B-factor | +| Config Key | Default | Description | +|------------|---------|-------------| +| `data.water_filter.max_protein_dist` | `5.0` | Remove waters far from protein | +| `data.water_filter.filter_by_distance` | `true` | Toggle distance filtering | +| `data.water_filter.min_edia` | `0.4` | Remove waters with low EDIA scores | +| `data.water_filter.filter_by_edia` | `true` | Toggle EDIA filtering | +| `data.water_filter.max_bfactor_zscore` | `1.5` | Remove waters with high B-factor | +| `data.water_filter.filter_by_bfactor` | `true` | Toggle B-factor filtering |
    About EDIA Scores @@ -286,9 +301,9 @@ These filters remove individual low-quality waters (can be toggled): EDIA measures how well an atom's position is supported by the experimental electron density map. Higher EDIA scores indicate more reliable atomic positions. **Configuration:** -- EDIA filtering is enabled by default but only activates if `--edia_dir` is provided -- If `--edia_dir` is not set, EDIA filtering is skipped (with a warning logged) -- Use `--no_filter_by_edia` to explicitly disable EDIA filtering +- EDIA filtering is enabled by default but only activates if `data.edia_dir` is provided +- If `data.edia_dir` is not set, EDIA filtering is skipped (with a warning logged) +- Set `data.water_filter.filter_by_edia=false` to explicitly disable EDIA filtering **Directory structure:** `{edia_dir}/{pdb_id}/{pdb_id}_residue_stats.csv` @@ -300,28 +315,37 @@ Run inference on a trained model: ```bash uv run python -m scripts.inference \ - --run_dir /path/to/training_run \ - --pdb_list splits/test_list.txt \ - --output_dir ./outputs \ - --method rk4 \ - --num_steps 100 + run_dir=/path/to/training_run \ + pdb_list=splits/test_list.txt \ + output_dir=./outputs +``` + +With custom integration settings: + +```bash +uv run python -m scripts.inference \ + run_dir=/path/to/training_run \ + pdb_list=splits/test_list.txt \ + output_dir=./outputs \ + inference.integration.method=euler \ + inference.integration.num_steps=50 ``` -### Key Inference Arguments - -| Argument | Default | Description | -|----------|---------|-------------| -| `--run_dir` | required | Path to training run directory (contains config.json) | -| `--pdb_list` | required | Text file with PDB entries (one per line) | -| `--output_dir` | required | Directory for output plots, GIFs, and metrics | -| `--method` | `rk4` | Integration method: `euler` (fast) or `rk4` (accurate) | -| `--num_steps` | `100` | Number of integration steps | -| `--checkpoint` | `best.pt` | Checkpoint filename to load | -| `--batch_size` | `8` | Number of proteins to process in parallel | -| `--save_gifs` | `false` | Save trajectory GIFs (slower) | -| `--threshold` | `1.0` | Distance threshold for precision/recall (A) | -| `--water_ratio` | `None` | Sample `num_residues * ratio` waters (if not set, uses ground truth count) | -| `--use_sc` | `false` | Use self-conditioning during integration | +### Key Inference Options + +| Config Key | Default | Description | +|------------|---------|-------------| +| `run_dir` | required | Path to training run directory (contains config.json) | +| `pdb_list` | required | Text file with PDB entries (one per line) | +| `output_dir` | required | Directory for output plots, GIFs, and metrics | +| `inference.integration.method` | `rk4` | Integration method: `euler` (fast) or `rk4` (accurate) | +| `inference.integration.num_steps` | `100` | Number of integration steps | +| `inference.checkpoint` | `best.pt` | Checkpoint filename to load | +| `inference.hardware.batch_size` | `8` | Number of proteins to process in parallel | +| `inference.visualization.save_gifs` | `false` | Save trajectory GIFs (slower) | +| `inference.evaluation.threshold` | `1.0` | Distance threshold for precision/recall (A) | +| `inference.water.water_ratio` | null | Sample `num_residues * ratio` waters (if not set, uses ground truth count) | +| `inference.integration.use_sc` | `false` | Use self-conditioning during integration | ### Output Structure From 288a7c7f01adaa6484127e18ba414b2ac2b2440d Mon Sep 17 00:00:00 2001 From: Vratin Srivastava Date: Tue, 24 Mar 2026 16:52:57 -0500 Subject: [PATCH 4/8] update readme, get rid of final hard coded paths --- README.md | 6 +++--- scripts/generate_esm_embeddings.py | 2 +- scripts/generate_slae_embeddings.py | 2 +- tests/test_train_config.py | 2 +- 4 files changed, 6 insertions(+), 6 deletions(-) diff --git a/README.md b/README.md index cd16a4f..70e5add 100644 --- a/README.md +++ b/README.md @@ -110,12 +110,12 @@ Preprocessed data is cached under `--processed_dir` in a three-layer architectur ├── geometry/ # Graph structures (or geometry_mates/ when include_mates=True) │ └── _final.pt │ - protein_pos: centered protein coordinates (N, 3) -│ - protein_x: element one-hot encoding (N, 16) +│ - protein_feat: element one-hot encoding (N, 16) │ - protein_res_idx: residue indices for grouping -│ - water_pos, water_x: water coordinates and features +│ - water_pos, water_feat: water coordinates and features │ - num_asu_protein: ASU atom count (mate boundary metadata) │ # Note: When include_mates=True, mate atoms are concatenated into -│ # protein_pos/protein_x. Recover boundaries via: +│ # protein_pos/protein_feat. Recover boundaries via: │ # ASU atoms = protein_pos[:num_asu_protein] │ # Mate atoms = protein_pos[num_asu_protein:] ├── esm/ # ESM embeddings (per-residue) diff --git a/scripts/generate_esm_embeddings.py b/scripts/generate_esm_embeddings.py index cb58253..065bf47 100644 --- a/scripts/generate_esm_embeddings.py +++ b/scripts/generate_esm_embeddings.py @@ -175,7 +175,7 @@ def main() -> None: parser.add_argument( "--base_pdb_dir", type=Path, - default=Path("/sb/wankowicz_lab/data/srivasv/pdb_redo_data"), + required=True, help="Base directory containing PDB subdirectories", ) parser.add_argument( diff --git a/scripts/generate_slae_embeddings.py b/scripts/generate_slae_embeddings.py index c47f4f5..3efa807 100644 --- a/scripts/generate_slae_embeddings.py +++ b/scripts/generate_slae_embeddings.py @@ -298,7 +298,7 @@ def main() -> None: parser.add_argument( "--base_pdb_dir", type=Path, - default=Path("/sb/wankowicz_lab/data/srivasv/pdb_redo_data"), + required=True, help="Base directory containing PDB subdirectories", ) parser.add_argument( diff --git a/tests/test_train_config.py b/tests/test_train_config.py index aad8212..99dfca8 100644 --- a/tests/test_train_config.py +++ b/tests/test_train_config.py @@ -1,6 +1,6 @@ import pytest import torch -from omegaconf import DictConfig, OmegaConf +from omegaconf import OmegaConf from torch_geometric.data import HeteroData from scripts.inference import build_model_from_config From 070ab5748957e108a91ca7d06b0467b750cf50bd Mon Sep 17 00:00:00 2001 From: Vratin Srivastava Date: Tue, 24 Mar 2026 16:57:19 -0500 Subject: [PATCH 5/8] edit gitignore --- .gitignore | 1 + 1 file changed, 1 insertion(+) diff --git a/.gitignore b/.gitignore index 1aac477..fe8429a 100644 --- a/.gitignore +++ b/.gitignore @@ -16,3 +16,4 @@ build/ .venv/ venv/ notebooks/ +figures/ From bdd319d21868164e96d62f13db1487040c8bb2f4 Mon Sep 17 00:00:00 2001 From: vratins <114123331+vratins@users.noreply.github.com> Date: Tue, 24 Mar 2026 21:57:59 +0000 Subject: [PATCH 6/8] Auto-commit ruff fixes [skip ci] --- scripts/inference.py | 9 ++++-- scripts/train.py | 22 ++++++++++---- tests/test_train_config.py | 60 +++++++++++++++++++++----------------- 3 files changed, 57 insertions(+), 34 deletions(-) diff --git a/scripts/inference.py b/scripts/inference.py index 8848380..064e91a 100644 --- a/scripts/inference.py +++ b/scripts/inference.py @@ -61,7 +61,9 @@ def load_config(run_dir: Path) -> dict: from omegaconf import OmegaConf - config = cast(dict, OmegaConf.to_container(OmegaConf.load(config_path), resolve=True)) + config = cast( + dict, OmegaConf.to_container(OmegaConf.load(config_path), resolve=True) + ) return config @@ -414,7 +416,10 @@ def main(cfg: DictConfig) -> None: save_plot(result, pdb_id, plot_path, metrics) # save GIF if requested and trajectory available - if cfg.inference.visualization.save_gifs and result.get("trajectory") is not None: + if ( + cfg.inference.visualization.save_gifs + and result.get("trajectory") is not None + ): gif_path = output_dir / "gifs" / f"{pdb_id}.gif" # Use water_true only if available gif_water_true = water_true if has_ground_truth else None diff --git a/scripts/train.py b/scripts/train.py index 7b86c2d..b714239 100644 --- a/scripts/train.py +++ b/scripts/train.py @@ -320,7 +320,9 @@ def run_eval_sampling( # compute metrics final_metrics = compute_placement_metrics( - pred=out["water_pred"], true=out["water_true"], threshold=cfg.logging.threshold + pred=out["water_pred"], + true=out["water_true"], + threshold=cfg.logging.threshold, ) final_rmsd = compute_rmsd(out["water_pred"], out["water_true"]) @@ -476,7 +478,10 @@ def train_epoch( optimizer.step() optimizer.zero_grad(set_to_none=True) optimizer_step_count += 1 - if warmup_scheduler is not None and optimizer_step_count <= cfg.training.scheduler.warmup_steps: + if ( + warmup_scheduler is not None + and optimizer_step_count <= cfg.training.scheduler.warmup_steps + ): warmup_scheduler.step() final_global_step = (epoch - 1) * len(train_loader) + len(train_loader) - 1 @@ -649,7 +654,9 @@ def main(cfg: DictConfig) -> None: (run_dir / "plots").mkdir(exist_ok=True) (run_dir / "gifs").mkdir(exist_ok=True) - log_file = Path(cfg.logging.log_file) if cfg.logging.log_file else run_dir / "train.log" + log_file = ( + Path(cfg.logging.log_file) if cfg.logging.log_file else run_dir / "train.log" + ) setup_logging_for_tqdm(level=cfg.logging.log_level, log_file=str(log_file)) logger.info("=" * 60) @@ -729,7 +736,9 @@ def main(cfg: DictConfig) -> None: "edia": cfg.data.water_filter.filter_by_edia, "bfactor": cfg.data.water_filter.filter_by_bfactor, } - config_dict["ignored_water_filter_thresholds"] = _ignored_water_filter_thresholds(cfg) + config_dict["ignored_water_filter_thresholds"] = _ignored_water_filter_thresholds( + cfg + ) config_dict["node_scalar_in"] = node_scalar_in config_dict["resolved_encoder_config"] = encoder_config @@ -799,7 +808,10 @@ def main(cfg: DictConfig) -> None: wandb.log(val_metrics, step=global_step) # Step main scheduler per epoch (after warmup completes) - if main_scheduler is not None and optimizer_step_count >= cfg.training.scheduler.warmup_steps: + if ( + main_scheduler is not None + and optimizer_step_count >= cfg.training.scheduler.warmup_steps + ): main_scheduler.step() logger.info( diff --git a/tests/test_train_config.py b/tests/test_train_config.py index 99dfca8..b4e65ac 100644 --- a/tests/test_train_config.py +++ b/tests/test_train_config.py @@ -59,16 +59,18 @@ def test_resolve_embedding_dim_raises_on_embedding_type_mismatch( def test_resolve_encoder_config_uses_embedding_dim(sample_cached_embedding_data): - cfg = OmegaConf.create({ - "model": { - "encoder_type": "slae", - "hidden_s": 256, - "hidden_v": 64, - "freeze_encoder": False, - "encoder_ckpt": None, - "embedding_dim": None, + cfg = OmegaConf.create( + { + "model": { + "encoder_type": "slae", + "hidden_s": 256, + "hidden_v": 64, + "freeze_encoder": False, + "encoder_ckpt": None, + "embedding_dim": None, + } } - }) + ) config = resolve_encoder_config(cfg, sample_cached_embedding_data, 16) @@ -80,16 +82,18 @@ def test_resolve_encoder_config_uses_embedding_dim(sample_cached_embedding_data) def test_resolve_encoder_config_applies_embedding_override( sample_cached_embedding_data, ): - cfg = OmegaConf.create({ - "model": { - "encoder_type": "slae", - "hidden_s": 256, - "hidden_v": 64, - "freeze_encoder": False, - "encoder_ckpt": None, - "embedding_dim": 128, + cfg = OmegaConf.create( + { + "model": { + "encoder_type": "slae", + "hidden_s": 256, + "hidden_v": 64, + "freeze_encoder": False, + "encoder_ckpt": None, + "embedding_dim": 128, + } } - }) + ) config = resolve_encoder_config(cfg, sample_cached_embedding_data, 16) @@ -99,16 +103,18 @@ def test_resolve_encoder_config_applies_embedding_override( def test_cached_encoder_model_construction_succeeds( sample_cached_embedding_data, device ): - cfg = OmegaConf.create({ - "model": { - "encoder_type": "slae", - "hidden_s": 256, - "hidden_v": 64, - "freeze_encoder": False, - "encoder_ckpt": None, - "embedding_dim": None, + cfg = OmegaConf.create( + { + "model": { + "encoder_type": "slae", + "hidden_s": 256, + "hidden_v": 64, + "freeze_encoder": False, + "encoder_ckpt": None, + "embedding_dim": None, + } } - }) + ) encoder_config = resolve_encoder_config(cfg, sample_cached_embedding_data, 16) encoder = build_encoder(encoder_config, device) From 43afd330cf011c533fc2eef556740ca39b7c54f9 Mon Sep 17 00:00:00 2001 From: Vratin Srivastava Date: Tue, 24 Mar 2026 17:02:20 -0500 Subject: [PATCH 7/8] adding hydra and omegaconf to lock and toml files --- pyproject.toml | 2 + uv.lock | 115 +++++++++++++++++++++++-------------------------- 2 files changed, 56 insertions(+), 61 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index 3445131..0cd17b7 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -21,6 +21,8 @@ dependencies = [ "tqdm", "wandb", "jaxtyping", + "hydra-core", + "omegaconf", ] 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