diff --git a/.github/workflows/quality.yml b/.github/workflows/linting.yml similarity index 82% rename from .github/workflows/quality.yml rename to .github/workflows/linting.yml index 9b0eae5..32fe61f 100644 --- a/.github/workflows/quality.yml +++ b/.github/workflows/linting.yml @@ -1,9 +1,9 @@ -name: Code Quality +name: Linting on: [push, pull_request] jobs: - qualitycheck: + lint: runs-on: ubuntu-latest steps: @@ -37,7 +37,7 @@ jobs: echo "$PWD/.venv/bin" >> $GITHUB_PATH - name: Install dependencies - run: uv pip install -e ".[dev]" + run: uv sync - name: Run ruff (linter) run: ruff check @@ -45,11 +45,5 @@ jobs: - name: Run ruff (formatter) run: ruff format --check - - name: Run isort - run: isort --check --profile black . - - name: Run mypy - run: mypy . - - - name: Run tests - run: pytest -v \ No newline at end of file + run: mypy . \ No newline at end of file diff --git a/.github/workflows/testing.yml b/.github/workflows/testing.yml new file mode 100644 index 0000000..2196475 --- /dev/null +++ b/.github/workflows/testing.yml @@ -0,0 +1,42 @@ +name: Tests + +on: [pull_request] +jobs: + test: + runs-on: ubuntu-latest + + steps: + - name: Checkout + uses: actions/checkout@v4 + + - name: Set up Python 3.13 + uses: actions/setup-python@v4 + with: + python-version: '3.13' + + - name: Install uv + run: | + curl -LsSf https://astral.sh/uv/install.sh | sh + echo "$HOME/.cargo/bin" >> $GITHUB_PATH + + - name: Cache dependencies + uses: actions/cache@v4 + with: + path: | + ~/.cache/uv + ~/.uv + .venv + key: ${{ runner.os }}-uv-${{ hashFiles('pyproject.toml') }} + restore-keys: | + ${{ runner.os }}-uv- + + - name: Create and activate virtual environment + run: | + uv venv + echo "$PWD/.venv/bin" >> $GITHUB_PATH + + - name: Install dependencies + run: uv sync + + - name: Run tests + run: pytest -v \ No newline at end of file diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 9a2f32e..3f0afee 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -16,15 +16,10 @@ repos: language: python types: [python] - - id: isort - name: isort - entry: isort - language: python - types: [python] - args: [--profile=black] - - id: mypy name: mypy entry: mypy language: system - types: [python] \ No newline at end of file + types: [python] + exclude: ^(tests/) + args: ["--config-file=pyproject.toml"] \ No newline at end of file diff --git a/data/process.py b/data/process.py index a14e754..7cae65e 100644 --- a/data/process.py +++ b/data/process.py @@ -33,7 +33,8 @@ class PaRoutesDataset: def __init__(self, data_path: Path, filename: str, verbose: bool = True) -> None: self.data_path = data_path self.filename = filename - self.dataset = json.load(open(data_path.joinpath(filename), "r")) + with open(data_path.joinpath(filename)) as f: + self.dataset = json.load(f) self.verbose = verbose @@ -94,18 +95,16 @@ def prepare_final_dataset_v2( if n_sms is not None and sm_count + 1 >= n_sms: break print(f"Created dataset with {len(products)} entries") - pickle.dump( - (products, starting_materials, path_strings, n_steps_list), - open(save_path, "wb"), - ) + with open(save_path, "wb") as f: + pickle.dump((products, starting_materials, path_strings, n_steps_list), f) return non_permuted_paths # ------- Dataset Processing ------- print("--- Processing of the PaRoutes dataset begins!") print("-- starting to canonicalize n1 and n5 stocks") -n1_stock = open(data_path / "n1-stock.txt").read().splitlines() -n5_stock = open(data_path / "n5-stock.txt").read().splitlines() +n1_stock = open(data_path / "n1-stock.txt").read().splitlines() # noqa: SIM115 +n5_stock = open(data_path / "n5-stock.txt").read().splitlines() # noqa: SIM115 n1_stock_canon = [canonicalize_smiles(smi) for smi in n1_stock] n5_stock_canon = [canonicalize_smiles(smi) for smi in n5_stock] @@ -128,17 +127,17 @@ def prepare_final_dataset_v2( n_perms=n_perms, n_sms=n_sms, ) -pickle.dump(n1_path_set, open(save_path / f"n1_nperms={perm_suffix}_nsms={sm_suffix}_path_set.pkl", "wb")) +pickle.dump(n1_path_set, open(save_path / f"n1_nperms={perm_suffix}_nsms={sm_suffix}_path_set.pkl", "wb")) # noqa: SIM115 print("-- starting to process n5 Routes") n5_routes_obj = PaRoutesDataset(data_path, "n5-routes.json") n5_path_set = n5_routes_obj.prepare_final_dataset_v2( save_path / f"n5_dataset_nperms={perm_suffix}_nsms={sm_suffix}.pkl", n_perms=n_perms, n_sms=n_sms ) -pickle.dump(n5_path_set, open(save_path / f"n5_nperms={perm_suffix}_nsms={sm_suffix}_path_set.pkl", "wb")) +pickle.dump(n5_path_set, open(save_path / f"n5_nperms={perm_suffix}_nsms={sm_suffix}_path_set.pkl", "wb")) # noqa: SIM115 -n1_path_set = pickle.load(open(save_path / "n1_nperms=all_nsms=1_path_set.pkl", "rb")) -n5_path_set = pickle.load(open(save_path / "n5_nperms=all_nsms=1_path_set.pkl", "rb")) +n1_path_set = pickle.load(open(save_path / "n1_nperms=all_nsms=1_path_set.pkl", "rb")) # noqa: SIM115 +n5_path_set = pickle.load(open(save_path / "n5_nperms=all_nsms=1_path_set.pkl", "rb")) # noqa: SIM115 print("-- starting to process All Routes") all_routes_obj = PaRoutesDataset(data_path, "all_routes.json") @@ -188,8 +187,8 @@ def prepare_final_dataset_v2( def remove_sm_from_ds(load_path: Path, save_path: Path) -> None: - products, _, path_strings, n_steps_lists = pickle.load(open(load_path, "rb")) - pickle.dump((products, path_strings, n_steps_lists), open(save_path, "wb")) + products, _, path_strings, n_steps_lists = pickle.load(open(load_path, "rb")) # noqa: SIM115 + pickle.dump((products, path_strings, n_steps_lists), open(save_path, "wb")) # noqa: SIM115 remove_sm_from_ds( @@ -219,5 +218,5 @@ def remove_sm_from_ds(load_path: Path, save_path: Path) -> None: train_ds_dict = convert_list_of_dicts_to_dict_of_lists(train_ds) val_ds_dict = convert_list_of_dicts_to_dict_of_lists(val_ds) -save_dataset_sm(train_ds_dict, save_path / f"{train_fname.split('.')[0]}_train={1-val_frac}.pkl") +save_dataset_sm(train_ds_dict, save_path / f"{train_fname.split('.')[0]}_train={1 - val_frac}.pkl") save_dataset_sm(val_ds_dict, save_path / f"{train_fname.split('.')[0]}_val={val_frac}.pkl") diff --git a/pyproject.toml b/pyproject.toml index 88fdcda..c08427d 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -3,19 +3,13 @@ name = "directmultistep" version = "1.1.2" requires-python = ">=3.11" dependencies = [ - "numpy==1.26.4", - "pandas==1.5.3", - "pdoc3==0.11.5", - "plotly==5.24.1", - "lightning==2.2.5", - "pyyaml==6.0.1", - "rdkit==2023.9.3", - "torch==2.3.0", - "torchmetrics==1.6.0", - "tqdm==4.67.1", - "svgwrite==1.4.3", - "svglib==1.5.1", - "tomli>=2.2.1", + "numpy>=1.26.4", + "lightning>=2.2.5", + "pyyaml>=6.0.1", + "rdkit>=2023.9.3", + "torch>=2.3.0", + "tqdm>=4.67.1", + ] authors = [ { name = "Anton Morgunov", email = "anton@ischemist.com" }, @@ -28,32 +22,44 @@ readme = "README.md" Homepage = "https://github.com/batistagroup/DirectMultiStep" Issues = "https://github.com/batistagroup/DirectMultiStep/issues" +[build-system] +requires = ["setuptools>=61.0", "wheel"] +build-backend = "setuptools.build_meta" + [tool.setuptools] package-dir = { "" = "src" } +[tool.setuptools.package-data] +"directmultistep.model.default_configs" = ["*.yaml"] -[project.optional-dependencies] +[dependency-groups] dev = [ "ipykernel>=6.29.5", "nbformat>=5.10.4", "rich>=13.9.4", "kaleido==0.2.1", - "pre-commit==4.0.1", - "mkdocs==1.6.1", - "mkdocstrings-python==1.12.2", - "mkdocs-material==9.5.49", + "pre-commit>=4.0.1", + "mkdocs>=1.6.1", + "mkdocstrings-python>=1.12.2", + "mkdocs-material>=9.5.49", "material-plausible-plugin>=0.3.0", - "pytest==8.3.4", - "ruff==0.4.7", - "mypy==1.13.0", - "isort==5.13.2", - "typing-extensions==4.12.2", - "mypy-extensions==1.0.0", + "pytest>=8.3.4", + "ruff>=0.12.5", + "mypy>=1.17.0", + "typing-extensions>=4.12.2", + "mypy-extensions>=1.0.0", "types-pyyaml", "types-tqdm", "types-requests", ] +[project.optional-dependencies] +vis = [ +"svgwrite>=1.4.3", + "svglib>=1.5.1", + "plotly>=5.24.1", +] + [tool.mypy] strict = true ignore_missing_imports = true @@ -66,4 +72,14 @@ ignore_errors = true [tool.ruff] line-length = 120 +lint.select = [ + "E", # pycodestyle + "F", # Pyflakes + "UP", # pyupgrade + "B", # flake8-bugbear + "SIM", # flake8-simplify + "I", # isort +] +lint.ignore = ["E501"] + diff --git a/scripts/solve_compounds.py b/scripts/solve_compounds.py index dfac2b4..e0f4290 100644 --- a/scripts/solve_compounds.py +++ b/scripts/solve_compounds.py @@ -42,10 +42,10 @@ logger.info("Loading targets and stock compounds") if target_name == "uspto_190": - with open(COMPOUND_PATH / "uspto_190.txt", "r") as f: + with open(COMPOUND_PATH / "uspto_190.txt") as f: targets = f.read().splitlines() elif target_name == "chembl": - with open(COMPOUND_PATH / "chembl_targets.json", "r") as f: + with open(COMPOUND_PATH / "chembl_targets.json") as f: targets = json.load(f) else: logger.error(f"{target_name} is not a valid target name") @@ -53,11 +53,11 @@ # eMols is available at https://github.com/binghong-ml/retro_star # make sure to canonicalize the SMILES strings before using them - with open(COMPOUND_PATH / "eMolecules.txt", "r") as f: + with open(COMPOUND_PATH / "eMolecules.txt") as f: emol_stock_set = set(f.read().splitlines()) # buyables-stock is available at https://github.com/jihye-roh/higherlev_retro # make sure to canonicalize the SMILES strings before using them - with open(COMPOUND_PATH / "buyables-stock.txt", "r") as f: + with open(COMPOUND_PATH / "buyables-stock.txt") as f: buyables_stock_set = set(f.read().splitlines()) chunk_size = len(targets) // num_part diff --git a/src/directmultistep/analysis/paper/linear_vs_convergent.py b/src/directmultistep/analysis/paper/linear_vs_convergent.py index d6798a0..ecdbca4 100644 --- a/src/directmultistep/analysis/paper/linear_vs_convergent.py +++ b/src/directmultistep/analysis/paper/linear_vs_convergent.py @@ -330,7 +330,7 @@ def create_comparative_bar_plots( colors = style.colors_blue + style.colors_purple + style.colors_red - for cat, pos in zip(categories, positions): + for cat, pos in zip(categories, positions, strict=True): x = list(results[0][cat].keys()) x.sort(key=lambda k: int(k.split()[-1])) @@ -338,7 +338,7 @@ def create_comparative_bar_plots( k_vals_str = [f"Top {k}" for k in k_vals] x = [k for k in x if k in k_vals_str] - for i, (result, name) in enumerate(zip(results, trace_names)): + for i, (result, name) in enumerate(zip(results, trace_names, strict=True)): y = [float(result[cat][k].strip('%')) for k in x] fig.add_trace( @@ -408,7 +408,7 @@ def create_accuracy_by_length_plot( cset = style.publication_colors colors = [cset["primary_blue"], cset["dark_blue"], cset["purple"], cset["dark_purple"]] - for i, (path, dataset, config) in enumerate(zip(result_paths, datasets, configs)): + for i, (path, dataset, config) in enumerate(zip(result_paths, datasets, configs, strict=True)): paths_name = config.processed_paths_name with open(path / paths_name, "rb") as f: @@ -469,7 +469,7 @@ def create_accuracy_by_length_subplots( cset = style.publication_colors colors = [cset["primary_blue"], cset["dark_blue"], cset["purple"], cset["dark_purple"]] - for i, (path, dataset, config) in enumerate(zip(result_paths, datasets, configs)): + for i, (path, dataset, config) in enumerate(zip(result_paths, datasets, configs, strict=True)): paths_name = config.processed_paths_name with open(path / paths_name, "rb") as f: @@ -482,7 +482,7 @@ def create_accuracy_by_length_subplots( "non_convergent": (analyzer.convergent_idxs, 3), } - for route_type, (ignore_ids, row) in route_types.items(): + for _route_type, (ignore_ids, row) in route_types.items(): lengths, step_stats = RouteAnalyzer._calculate_accuracy_by_length_data( predicted_routes, dataset, k_vals, ignore_ids=ignore_ids ) @@ -552,7 +552,7 @@ def get_predictions_by_type(routes: PathsProcessedType) -> tuple[list[int], list # Create subplot titles def create_subtitle(stage: str, predictions: list[int]) -> str: mean, median, mean_f, median_f = calculate_prediction_stats(predictions) - base = f"{stage}
" + base = f'{stage}
' stats = f"mean={mean:.1f}, median={median:.1f}" if show_filtered_stats: stats += f" (μ*={mean_f:.1f}, m*={median_f:.1f})" diff --git a/src/directmultistep/analysis/training.py b/src/directmultistep/analysis/training.py index d431265..8ffab99 100644 --- a/src/directmultistep/analysis/training.py +++ b/src/directmultistep/analysis/training.py @@ -1,38 +1,58 @@ +import csv from dataclasses import dataclass from pathlib import Path +from typing import Any -import pandas as pd import plotly.graph_objects as go from directmultistep.analysis import style from directmultistep.utils.logging_config import logger -def load_training_df(train_path: Path, run_name: str, ignore_ids: list[int] | None = None) -> pd.DataFrame: - logger.debug(f"Loading {run_name=}") +def _cast_numeric_values(data: list[dict[str, Any]]) -> list[dict[str, Any]]: + """attempts to cognize string values into floats. fails silently.""" + # these are the columns we expect to be numeric afaict from the original code + numeric_cols = {"step", "train_loss", "val_loss", "epoch", "processed_tokens", "train_lr"} + for row in data: + for key, value in row.items(): + if key in numeric_cols and value: + try: + row[key] = float(value) + except (ValueError, TypeError): + row[key] = None # nullify if conversion fails + elif not value: + row[key] = None # treat empty strings as null + return data + + +def load_training_data( + train_path: Path, run_name: str, ignore_ids: list[int] | None = None +) -> list[dict[str, float | None]]: + """loads data, but returns a list of dicts, not a... DataFrame.""" + logger.debug(f"loading {run_name=}") log_path = train_path / run_name / "lightning_logs" - dfs = [] - versions = [log.name for log in log_path.glob("version_*")] - logger.debug(f"Found versions: {versions} for {run_name}") - if ignore_ids is not None: - ignored_folders = {f"version_{i}" for i in ignore_ids} - else: - ignored_folders = set() - for version in sorted(versions, key=lambda x: int(x.split("_")[1])): - if version in ignored_folders: + all_rows = [] + versions = sorted([p for p in log_path.glob("version_*") if p.is_dir()], key=lambda x: int(x.name.split("_")[1])) + logger.debug(f"found versions: {[v.name for v in versions]} for {run_name}") + ignored_folders = {f"version_{i}" for i in ignore_ids or []} + + for version_path in versions: + if version_path.name in ignored_folders: + continue + metrics_file = version_path / "metrics.csv" + if not metrics_file.exists(): continue - temp_df = pd.read_csv(log_path / version / "metrics.csv") - logger.debug(f"Loaded df with shape {temp_df.shape}") - dfs.append(temp_df) - df = pd.concat(dfs) - df = df.reset_index(drop=True) - return df + with open(metrics_file, encoding="utf-8") as f: + reader = csv.DictReader(f) + all_rows.extend(list(reader)) + + return _cast_numeric_values(all_rows) -def create_train_trace(df: pd.DataFrame, run_name: str, color: str, x_axis: str) -> go.Scatter: +def create_train_trace(data: list[dict[str, float | None]], run_name: str, color: str, x_axis: str) -> go.Scatter: return go.Scatter( - x=df[x_axis], - y=df["train_loss"], + x=[r[x_axis] for r in data if r.get(x_axis) is not None], + y=[r["train_loss"] for r in data if r.get("train_loss") is not None], mode="lines", name=f"train_loss {run_name}", line_color=color, @@ -41,11 +61,11 @@ def create_train_trace(df: pd.DataFrame, run_name: str, color: str, x_axis: str) ) -def create_val_trace(df: pd.DataFrame, run_name: str, color: str, x_axis: str) -> go.Scatter: - val_df = df.dropna(subset=["val_loss"]) +def create_val_trace(data: list[dict[str, float | None]], run_name: str, color: str, x_axis: str) -> go.Scatter: + val_data = [r for r in data if r.get("val_loss") is not None] return go.Scatter( - x=val_df[x_axis], - y=val_df["val_loss"], + x=[r[x_axis] for r in val_data], + y=[r["val_loss"] for r in val_data], mode="lines+markers", name=f"val_loss {run_name}", line_color=color, @@ -54,7 +74,7 @@ def create_val_trace(df: pd.DataFrame, run_name: str, color: str, x_axis: str) - + "epoch=%{customdata}
" + f"{x_axis}=%{{x}}
" + "val_loss=%{y}", - customdata=val_df["epoch"], + customdata=[r.get("epoch") for r in val_data], ) @@ -72,46 +92,39 @@ def plot_training_curves( train_path: Path, runs: list[RunConfig], x_axis: str = "processed_tokens", + log_x: bool = False, + log_y: bool = False, ) -> go.Figure: - """Create a figure showing training and validation curves for multiple runs. - - Args: - train_path: Path to training data directory - runs: List of run configurations specifying what and how to plot - x_axis: Column to use for x-axis values ("processed_tokens", "epoch", or "step") - - Returns: - Plotly figure with training and validation curves - """ + """makes a graph. you get it.""" traces = [] for i, run in enumerate(runs): - df = load_training_df(train_path, run.run_name, run.ignore_ids) + data = load_training_data(train_path, run.run_name, run.ignore_ids) + if not data: + logger.debug(f"no data found for {run.run_name}, skipping.") + continue + color_idx = i % len(style.colors_light) - traces.append( - create_train_trace(df, run.trace_name, style.colors_light[color_idx % len(style.colors_light)], x_axis) - ) + traces.append(create_train_trace(data, run.trace_name, style.colors_light[color_idx], x_axis)) if run.include_val: - traces.append( - create_val_trace(df, run.trace_name, style.colors_dark[color_idx % len(style.colors_dark)], x_axis) - ) + traces.append(create_val_trace(data, run.trace_name, style.colors_dark[color_idx], x_axis)) fig = go.Figure(data=traces) - fig.update_layout( title="Training Loss", xaxis_title=x_axis, yaxis_title="Loss", - width=1000, + xaxis_type="log" if log_x else "linear", + yaxis_type="log" if log_y else "linear", ) style.apply_development_style(fig) - return fig -def get_lr_trace(df: pd.DataFrame, run_name: str) -> go.Scatter: +def get_lr_trace(data: list[dict[str, float | None]], run_name: str) -> go.Scatter: + lr_data = [r for r in data if r.get("train_lr") is not None and r.get("step") is not None] return go.Scatter( - x=df["step"], - y=df["train_lr"], + x=[r["step"] for r in lr_data], + y=[r["train_lr"] for r in lr_data], mode="lines", name=f"learning rate {run_name}", showlegend=True, @@ -119,49 +132,24 @@ def get_lr_trace(df: pd.DataFrame, run_name: str) -> go.Scatter: ) -def plot_learning_rates( - train_path: Path, - runs: list[RunConfig], -) -> go.Figure: - """Create a figure showing learning rate curves for multiple runs. - - Args: - train_path: Path to training data directory - runs: List of run configurations specifying what and how to plot - - Returns: - Plotly figure with learning rate curves - """ +def plot_learning_rates(train_path: Path, runs: list[RunConfig]) -> go.Figure: + """makes another graph. also obvious.""" traces = [] for run in runs: - df = load_training_df(train_path, run.run_name, run.ignore_ids) - traces.append(get_lr_trace(df, run.trace_name)) + data = load_training_data(train_path, run.run_name, run.ignore_ids) + if data: + traces.append(get_lr_trace(data, run.trace_name)) fig = go.Figure(data=traces) - - fig.update_layout( - title="Learning Rate", - xaxis_title="Step", - yaxis_title="Learning Rate", - width=800, - ) + fig.update_layout(title="Learning Rate", xaxis_title="Step", yaxis_title="Learning Rate", width=800) style.apply_development_style(fig) - return fig if __name__ == "__main__": train_path = Path("data/training") - runs = [ - RunConfig(run_name="baseline_run", trace_name="Baseline Model"), - RunConfig(run_name="improved_run", trace_name="Improved Model", include_val=True), - RunConfig( - run_name="experimental_run", - trace_name="Experimental Model", - include_val=False, # Only show training curve - ), - ] - - fig = plot_training_curves(train_path, runs) + runs = [RunConfig(run_name="sm_6x3_6x3_256_noboth_unique", trace_name="sm 6x3 6x3 256 noboth unique")] + + fig = plot_training_curves(train_path, runs, log_x=False, log_y=True) fig.show() diff --git a/src/directmultistep/generate.py b/src/directmultistep/generate.py index fb82c7f..71dd0e2 100644 --- a/src/directmultistep/generate.py +++ b/src/directmultistep/generate.py @@ -3,7 +3,6 @@ import torch import torch.nn as nn -import yaml from directmultistep.generation.tensor_gen import BeamSearchOptimized as BeamSearch from directmultistep.model import ModelFactory @@ -33,7 +32,9 @@ def validate_model_constraints(model_name: ModelName, n_steps: int | None, start raise ValueError("explorer XL model does not support step count or starting material specification") -def load_model(model_name: ModelName, ckpt_dir: Path, use_fp16: bool = False) -> torch.nn.Module: +def load_published_model( + model_name: ModelName, ckpt_dir: Path, use_fp16: bool = False, force_device: str | None = None +) -> torch.nn.Module: """Load a model by name from the available checkpoints. Args: @@ -45,7 +46,7 @@ def load_model(model_name: ModelName, ckpt_dir: Path, use_fp16: bool = False) -> raise ValueError(f"Unknown model name: {model_name}. Available models: {list(MODEL_CHECKPOINTS.keys())}") preset_name, ckpt_file = MODEL_CHECKPOINTS[model_name] - device = ModelFactory.determine_device() + device = ModelFactory.determine_device(force_device) model = ModelFactory.from_preset(preset_name, compile_model=False).create_model() model = ModelFactory.load_checkpoint(model, ckpt_dir / ckpt_file, device) @@ -55,14 +56,9 @@ def load_model(model_name: ModelName, ckpt_dir: Path, use_fp16: bool = False) -> return cast(nn.Module, model) -def create_beam_search(model: torch.nn.Module, beam_size: int, config_path: Path) -> tuple[int, int, BeamSearch]: +def create_beam_search(model: torch.nn.Module, beam_size: int, rds: RoutesProcessing) -> BeamSearch: """Create a beam search object and return product/sm max lengths and the beam search object.""" device = next(model.parameters()).device - with open(config_path, "rb") as file: - data = yaml.safe_load(file) - idx_to_token = data["invdict"] - product_max_length = data["product_max_length"] - sm_max_length = data["sm_max_length"] beam = BeamSearch( model=model, @@ -71,10 +67,10 @@ def create_beam_search(model: torch.nn.Module, beam_size: int, config_path: Path pad_idx=52, end_idx=22, max_length=1074, - idx_to_token=idx_to_token, + idx_to_token=rds.idx_to_token, device=device, ) - return product_max_length, sm_max_length, beam + return beam def prepare_input_tensors( @@ -151,14 +147,14 @@ def generate_routes( if ckpt_dir is None: raise ValueError("ckpt_dir must be provided when model is specified by name") validate_model_constraints(model, n_steps, starting_material) - model = load_model(model, ckpt_dir, use_fp16) + model = load_published_model(model, ckpt_dir, use_fp16) rds = RoutesProcessing(metadata_path=config_path) - product_max_length, sm_max_length, beam_obj = create_beam_search(model, beam_size, config_path) + beam_obj = create_beam_search(model, beam_size, rds) # Prepare input tensors encoder_inp, steps_tens, path_tens = prepare_input_tensors( - target, n_steps, starting_material, rds, product_max_length, sm_max_length, use_fp16 + target, n_steps, starting_material, rds, rds.product_max_length, rds.sm_max_length, use_fp16 ) # Run beam search diff --git a/src/directmultistep/generation/eval.py b/src/directmultistep/generation/eval.py index 9a1a0a4..9a63298 100644 --- a/src/directmultistep/generation/eval.py +++ b/src/directmultistep/generation/eval.py @@ -65,9 +65,9 @@ def __post_init__(self) -> None: # self._checkpoint_path: Path = files[0] allowed_ds = ["n1_50", "n1_500", "n5_50", "n5_500", "pharma"] - assert ( - self.eval_dataset in allowed_ds - ), f"Eval dataset {self.eval_dataset} not in allowed datasets: {allowed_ds}" + assert self.eval_dataset in allowed_ds, ( + f"Eval dataset {self.eval_dataset} not in allowed datasets: {allowed_ds}" + ) b_str = f"b{self.beam_width}" sm_str = "sm" if self.use_sm else "nosm" @@ -176,7 +176,7 @@ def run_beam_search(self, save_pickle: bool = True, force_rerun: bool = False) - if self._beam_pickle_exists(self.save_path) and not force_rerun: raise FileExistsError(f"Beam search results already exist at {self.save_path / 'all_beam_results_NS2.pkl'}") all_beam_results_NS2: list[list[tuple[str, float]]] = [] - for batch_idx, (prod_sm, steps, path) in tqdm(enumerate(self.dl), total=len(self.dl)): + for prod_sm, steps, path in tqdm(self.dl, total=len(self.dl)): beam_result_BS2 = self.beam.decode( src_BC=prod_sm.to(self.device), steps_B1=steps.to(self.device), diff --git a/src/directmultistep/generation/generation.py b/src/directmultistep/generation/generation.py index 9eec7ca..454e789 100644 --- a/src/directmultistep/generation/generation.py +++ b/src/directmultistep/generation/generation.py @@ -191,7 +191,7 @@ def decode(self, src_BC: Tensor, steps_B1: Tensor) -> BeamSearchOutput: top_k_BS_nt.append(sorted_idx_top_S.tolist()) for B_idx in range(B): for S_idx in range(S): - beam_idxs_BS1_nt[B_idx][S_idx].append((chosen_idx := top_k_BS_nt[B_idx][S_idx])) + beam_idxs_BS1_nt[B_idx][S_idx].append(chosen_idx := top_k_BS_nt[B_idx][S_idx]) beam_log_probs_BS_nt[B_idx][S_idx] += np.log(normalized_probs_BLS[B_idx, -1, chosen_idx].item()) # Expand beam search over multiple decoding steps diff --git a/src/directmultistep/generation/tensor_gen.py b/src/directmultistep/generation/tensor_gen.py index 6a97d86..d13b26b 100644 --- a/src/directmultistep/generation/tensor_gen.py +++ b/src/directmultistep/generation/tensor_gen.py @@ -14,6 +14,8 @@ K: size of each attention key or value (sometimes called d_kv) """ +from collections.abc import Callable, Iterable + import torch import torch.nn as nn from tqdm import tqdm @@ -49,7 +51,14 @@ def __init__( def __repr__(self) -> str: return f"BeamSearchOptimized(beam_width={self.beam_size}, max_length={self.max_length})" - def decode(self, src_BC: Tensor, steps_B1: Tensor | None, path_start_BL: Tensor | None = None) -> BeamSearchOutput: + def decode( + self, + src_BC: Tensor, + steps_B1: Tensor | None, + path_start_BL: Tensor | None = None, + progress_bar: bool = True, + token_processor: Callable[[list[str]], str] | None = None, + ) -> BeamSearchOutput: """ src_BC: product + one_sm (B, C) steps_B1: number of steps (B, 1) @@ -84,7 +93,8 @@ def decode(self, src_BC: Tensor, steps_B1: Tensor | None, path_start_BL: Tensor logger.info( f"Generating routes with beam size {S}. The progress bar may end early if all beams find end token." ) - for step in tqdm(range(first_step, L - 1)): + pbar: Iterable[int] = tqdm(range(first_step, L - 1)) if progress_bar else range(first_step, L - 1) + for step in pbar: with torch.no_grad(): output_WLV = self.model.decoder( trg_BL=beam_idxs_WL[:, :step], @@ -165,13 +175,16 @@ def decode(self, src_BC: Tensor, steps_B1: Tensor | None, path_start_BL: Tensor for b in range(B): for s in range(S): - output_str = "" + output_tokens = [] for L_idx in beam_idxs_BSL[b, s]: if L_idx == self.start_idx: continue if L_idx == self.end_idx: break - output_str += self.idx_to_token[L_idx.item()] + output_tokens.append(self.idx_to_token[L_idx.item()]) + + output_str = token_processor(output_tokens) if token_processor is not None else "".join(output_tokens) + log_prob = beam_log_probs_BS[b, s].item() outputs_BS2_nt[b].append((output_str, log_prob)) diff --git a/src/directmultistep/model/components/moe.py b/src/directmultistep/model/components/moe.py index f30f7e1..dd74710 100644 --- a/src/directmultistep/model/components/moe.py +++ b/src/directmultistep/model/components/moe.py @@ -191,7 +191,7 @@ def __init__( dropout: The dropout rate. capacity_factor: The capacity factor for each expert. """ - super(SparseMoE, self).__init__() + super().__init__() self.router = NoisyTopkRouter(hid_dim, n_experts, top_k) self.experts = nn.ModuleList([Expert(hid_dim, ff_mult, ff_activation, dropout) for _ in range(n_experts)]) self.n_experts = n_experts @@ -222,11 +222,7 @@ def forward(self, x_BLD: Tensor) -> Tensor: expert_mask_BL = (indices_BLK == i).any(dim=-1) flat_mask_F = expert_mask_BL.view(-1) selected_idxs_F = torch.nonzero(flat_mask_F).squeeze(-1) - - if selected_idxs_F.numel() > capacity: - limited_idxs_F = selected_idxs_F[:capacity] - else: - limited_idxs_F = selected_idxs_F + limited_idxs_F = selected_idxs_F[:capacity] if selected_idxs_F.numel() > capacity else selected_idxs_F if limited_idxs_F.numel() > 0: expert_input_SD = flat_x_FD[limited_idxs_F] # S = sum(flat_mask_F) diff --git a/src/directmultistep/model/config.py b/src/directmultistep/model/config.py index eb0b09a..f892c7e 100644 --- a/src/directmultistep/model/config.py +++ b/src/directmultistep/model/config.py @@ -1,6 +1,6 @@ from dataclasses import asdict, dataclass from pathlib import Path -from typing import Literal, Type, TypeVar +from typing import Literal, TypeVar import yaml @@ -57,7 +57,7 @@ def save(self, path: Path) -> None: yaml.dump(data, f, sort_keys=False, default_flow_style=False) @classmethod - def load(cls: Type[T], path: Path) -> T: + def load(cls: type[T], path: Path) -> T: """Load config from yaml file. Args: diff --git a/src/directmultistep/model/default_configs/__init__.py b/src/directmultistep/model/default_configs/__init__.py new file mode 100644 index 0000000..e69de29 diff --git a/src/directmultistep/model/factory.py b/src/directmultistep/model/factory.py index 3a417c3..c607c2b 100644 --- a/src/directmultistep/model/factory.py +++ b/src/directmultistep/model/factory.py @@ -88,9 +88,9 @@ def create_model(self) -> Seq2Seq: The configured Seq2Seq model. """ # Create encoder based on configuration type - if not isinstance(self.config.encoder, (EncoderAConfig, MoEEncoderConfig)): + if not isinstance(self.config.encoder, EncoderAConfig | MoEEncoderConfig): raise TypeError("Encoder config must be either EncoderAConfig or MoEEncoderConfig") - if not isinstance(self.config.decoder, (TransformerConfig, MoEDecoderConfig)): + if not isinstance(self.config.decoder, TransformerConfig | MoEDecoderConfig): raise TypeError("Decoder config must be either TransformerConfig or MoEDecoderConfig") encoder: Encoder | MoEEncoder @@ -208,10 +208,10 @@ def from_preset(cls, preset_name: str, device: str | None = None, compile_model: try: with resources.path("directmultistep.model.default_configs", f"{preset_name}.yaml") as config_path: return cls.from_config_file(config_path, device, compile_model) - except FileNotFoundError: + except FileNotFoundError as e: raise ValueError( f"Preset '{preset_name}' not found. Available presets: deep_40M, explorer_xl_50M, flash_10M, flash_20M, flex_20M, wide_40M" - ) + ) from e @staticmethod def load_checkpoint(model: Seq2Seq, ckpt_path: Path, device: torch.device) -> Seq2Seq: diff --git a/src/directmultistep/training/lightning.py b/src/directmultistep/training/lightning.py index 0b4d8b8..9ecbddb 100644 --- a/src/directmultistep/training/lightning.py +++ b/src/directmultistep/training/lightning.py @@ -1,4 +1,5 @@ -from typing import Any, Callable, cast +from collections.abc import Callable +from typing import Any, cast import lightning as pl import numpy as np @@ -193,7 +194,6 @@ def configure_optimizers( decay_steps=self.decay_steps, decay_factor=self.decay_factor, ), - verbose=False, ) lr_scheduler = { "scheduler": scheduler, # The LR scheduler instance (required) diff --git a/src/directmultistep/utils/io.py b/src/directmultistep/utils/io.py index d7d1c01..507f859 100644 --- a/src/directmultistep/utils/io.py +++ b/src/directmultistep/utils/io.py @@ -93,7 +93,9 @@ def convert_dict_of_lists_to_list_of_dicts(dict_of_lists: DatasetDict) -> list[d Returns: A list of dictionaries. """ - return [dict(zip(dict_of_lists.keys(), values)) for values in zip(*dict_of_lists.values())] + return [ + dict(zip(dict_of_lists.keys(), values, strict=True)) for values in zip(*dict_of_lists.values(), strict=True) + ] def convert_list_of_dicts_to_dict_of_lists(list_of_dicts: list[dict[str, str]]) -> dict[str, list[str]]: @@ -105,7 +107,7 @@ def convert_list_of_dicts_to_dict_of_lists(list_of_dicts: list[dict[str, str]]) Returns: A dictionary of lists. """ - return {key: [item[key] for item in list_of_dicts] for key in list_of_dicts[0].keys()} + return {key: [item[key] for item in list_of_dicts] for key in list_of_dicts[0]} def load_pharma_compounds( @@ -121,7 +123,7 @@ def load_pharma_compounds( Returns: A dictionary containing the loaded dataset. """ - with open(path_to_json, "r") as file: + with open(path_to_json) as file: data = json.load(file) _products, _sms, _path_strings, _steps_list = [], [], [], [] name_idx: dict[str, list[int]] = {} @@ -170,7 +172,7 @@ def load_commercial_stock(path: Path) -> set[str]: Returns: A set of canonicalized SMILES strings. """ - with open(path, "r") as file: + with open(path) as file: stock = file.readlines() canonical_stock = set() for molecule in stock: diff --git a/src/directmultistep/utils/post_process.py b/src/directmultistep/utils/post_process.py index 2209701..2885e09 100644 --- a/src/directmultistep/utils/post_process.py +++ b/src/directmultistep/utils/post_process.py @@ -1,4 +1,5 @@ -from typing import Iterator, cast +from collections.abc import Iterator +from typing import cast from tqdm import tqdm @@ -102,9 +103,9 @@ def find_matching_paths( match_accuracy_N: MatchList = [] perm_match_accuracy_N: MatchList = [] iterator = ( - tqdm(enumerate(zip(paths_NS2n, correct_paths)), total=len(paths_NS2n)) + tqdm(enumerate(zip(paths_NS2n, correct_paths, strict=True)), total=len(paths_NS2n)) if SHOW_PROGRESS_BARS - else enumerate(zip(paths_NS2n, correct_paths)) + else enumerate(zip(paths_NS2n, correct_paths, strict=True)) ) for i, (pathreac_S2n, correct_path) in cast(Iterator[tuple[int, tuple[BeamProcessedType, str]]], iterator): if i in ignore_ids: @@ -149,7 +150,7 @@ def find_top_n_accuracy(match_accuracy: MatchList, n_vals: list[int], dec_digs: for n in n_vals: if rank <= n: top_counts[f"Top {n}"] += 1 - top_fractions = {k: f"{(v / len(match_accuracy)* 100):.{dec_digs}f}" for k, v in top_counts.items()} + top_fractions = {k: f"{(v / len(match_accuracy) * 100):.{dec_digs}f}" for k, v in top_counts.items()} return top_fractions @@ -471,7 +472,7 @@ def calculate_top_k_counts_by_step_length( """ step_stats: dict[int, dict[str, int]] = {} - for rank, n_steps in zip(match_accuracy, n_steps_list): + for rank, n_steps in zip(match_accuracy, n_steps_list, strict=True): if n_steps not in step_stats: step_stats[n_steps] = {"Total": 0} diff --git a/use-examples/eval-subset.py b/use-examples/eval-subset.py index 87ec3bf..27cab44 100644 --- a/use-examples/eval-subset.py +++ b/use-examples/eval-subset.py @@ -7,9 +7,7 @@ __mode__ = "local" assert __mode__ in ["local", "cluster"] -if __mode__ == "local": - base_path = Path(__file__).resolve().parent.parent -elif __mode__ in ["cluster"]: +if __mode__ == "local" or __mode__ in ["cluster"]: base_path = Path(__file__).resolve().parent.parent data_path = base_path / "data" diff --git a/use-examples/paper-figures.py b/use-examples/paper-figures.py index 49abbb2..c88ae1f 100644 --- a/use-examples/paper-figures.py +++ b/use-examples/paper-figures.py @@ -155,7 +155,7 @@ result_paths = [] trace_names = [] - for config, dataset in zip(configs, datasets): + for config, dataset in zip(configs, datasets, strict=True): paths, names = process_model_configs(eval_path, [config], dataset) result_paths.extend(paths) trace_names.extend(names) diff --git a/uv.lock b/uv.lock index 5521acd..b764100 100644 --- a/uv.lock +++ b/uv.lock @@ -1,13 +1,14 @@ version = 1 +revision = 2 requires-python = ">=3.11" [[package]] name = "aiohappyeyeballs" version = "2.6.1" source = { registry = "https://pypi.org/simple" } -sdist = { url = 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