| """ |
| Evaluation script - test trained models with sample reactions. |
| """ |
| from transformers import pipeline |
| from config import FORWARD_MODEL_NAME, RETRO_MODEL_NAME |
|
|
|
|
| def main(): |
| """Test forward and retro models.""" |
| print("=" * 60) |
| print("ORD Reaction Model Evaluation") |
| print("=" * 60) |
| |
| print(f"\nLoading forward model: {FORWARD_MODEL_NAME}") |
| forward_pipe = pipeline("text2text-generation", model=FORWARD_MODEL_NAME) |
| |
| print(f"Loading retro model: {RETRO_MODEL_NAME}") |
| retro_pipe = pipeline("text2text-generation", model=RETRO_MODEL_NAME) |
| |
| |
| forward_examples = [ |
| "CCO.COC(=O)C", |
| "c1ccccc1.Br", |
| "CC(=O)O.CCN", |
| ] |
| |
| retro_examples = [ |
| "CCOC(=O)C", |
| "c1ccccc1Br", |
| "CC(=O)NCC", |
| ] |
| |
| print("\n" + "=" * 60) |
| print("FORWARD SYNTHESIS TESTS") |
| print("=" * 60) |
| |
| for reactants in forward_examples: |
| print(f"\nInput (Reactants): {reactants}") |
| try: |
| result = forward_pipe(reactants, max_length=128, num_beams=5) |
| predicted = result[0]["generated_text"] |
| print(f"Predicted (Products): {predicted}") |
| except Exception as e: |
| print(f"Error: {e}") |
| |
| print("\n" + "=" * 60) |
| print("RETROSYNTHESIS TESTS") |
| print("=" * 60) |
| |
| for product in retro_examples: |
| print(f"\nInput (Product): {product}") |
| try: |
| result = retro_pipe(product, max_length=256, num_beams=10) |
| predicted = result[0]["generated_text"] |
| print(f"Predicted (Reactants): {predicted}") |
| except Exception as e: |
| print(f"Error: {e}") |
| |
| print("\n" + "=" * 60) |
| print("Evaluation complete!") |
| print("=" * 60) |
|
|
|
|
| if __name__ == "__main__": |
| main() |
|
|
