__pycache__/
*.py[cod]
.pytest_cache/
.ruff_cache/
*.egg-info/
.eggs/
dist/
build/
htmlcov/
.coverage
validation/benchmark_results.csv
validation/parity_plot.png
monitor_run.log
monitor_run.nohup.out

# Timestamped local batch outputs (keep sample_output_*.csv etc.)
output_iterative_*.csv
output_reactivity_*_run_*.csv
batch_smiles_n100.csv
