app.py

import gradio as gr
from transformers import T5ForConditionalGeneration, AutoTokenizer
import torch

# Load the model and tokenizer
model_name = "smitathkr1/ord-forward-t5"
print(f"Loading model: {model_name}")
tokenizer = AutoTokenizer.from_pretrained(model_name)
model = T5ForConditionalGeneration.from_pretrained(model_name)

# Set device
device = torch.device("cuda" if torch.cuda.is_available() else "cpu")
model.to(device)
model.eval()

def predict_reaction(reactants_smiles, max_length=150, num_beams=5, temperature=1.0):
    """
    Predict the product of a chemical reaction given reactants in SMILES format.
    
    Args:
        reactants_smiles: SMILES string of reactants (can be separated by '.')
        max_length: Maximum length of generated sequence
        num_beams: Number of beams for beam search
        temperature: Sampling temperature
    
    Returns:
        Predicted product SMILES
    """
    try:
        # Prepare input
        input_text = reactants_smiles.strip()
        
        # Tokenize input
        inputs = tokenizer(
            input_text,
            return_tensors="pt",
            max_length=512,
            truncation=True,
            padding=True
        ).to(device)
        
        # Generate prediction
        with torch.no_grad():
            outputs = model.generate(
                inputs["input_ids"],
                max_length=max_length,
                num_beams=num_beams,
                temperature=temperature,
                early_stopping=True,
                do_sample=False
            )
        
        # Decode output
        predicted_product = tokenizer.decode(outputs[0], skip_special_tokens=True)
        
        return predicted_product
    
    except Exception as e:
        return f"Error: {str(e)}"

# Example inputs from ORD dataset - [reactants, max_length, num_beams, temperature]
examples = [
    ["CC(C)N1CCN(C)CC1.Brc1ccccc1", 150, 5, 1.0],  # Buchwald-Hartwig amination example
    ["CCN1CCNCC1.Ic1ccccc1", 150, 5, 1.0],  # Another coupling reaction
    ["CC(=O)N1CCNCC1.Clc1ccccc1", 150, 5, 1.0],  # Chloro coupling
]

# Create Gradio interface
iface = gr.Interface(
    fn=predict_reaction,
    inputs=[
        gr.Textbox(
            label="Reactants (SMILES)",
            placeholder="Enter reactants in SMILES format (e.g., CC(C)N1CCN(C)CC1.Brc1ccccc1)",
            lines=2
        ),
        gr.Slider(
            minimum=50,
            maximum=300,
            value=150,
            step=10,
            label="Max Length"
        ),
        gr.Slider(
            minimum=1,
            maximum=10,
            value=5,
            step=1,
            label="Num Beams"
        ),
        gr.Slider(
            minimum=0.1,
            maximum=2.0,
            value=1.0,
            step=0.1,
            label="Temperature"
        )
    ],
    outputs=gr.Textbox(
        label="Predicted Product (SMILES)",
        lines=2
    ),
    examples=examples,
    title="🧪 ORD Forward Reaction Prediction - T5 Model",
    description="""
    ## Forward Reaction Prediction using T5
    
    This model predicts chemical reaction products from reactants using a T5 model trained on 2.3M reactions from the Open Reaction Database (ORD).
    
    **Model:** `smitathkr1/ord-forward-t5` (5 epochs completed)
    
    **Dataset:** [smitathkr1/ord-reactions](https://huggingface.co/datasets/smitathkr1/ord-reactions)
    
    ### How to use:
    1. Enter reactants in SMILES format (separate multiple reactants with '.')
    2. Adjust generation parameters if needed
    3. Click Submit to get the predicted product
    
    ### Example reactions:
    - Buchwald-Hartwig amination reactions
    - Various coupling reactions from the ORD database
    """,
    article="""
    ### About the Model
    This T5 model was trained on 2.3 million reactions from the Open Reaction Database.
    The training has completed 5 epochs so far.
    
    ### Citation
    If you use this model, please cite the Open Reaction Database:
    - [Open Reaction Database](https://open-reaction-database.org/)
    
    ### Notes
    - Input should be valid SMILES strings
    - The model predicts forward reactions (reactants → products)
    - Adjust beam search parameters for different prediction strategies
    """,
    theme=gr.themes.Soft(),
    allow_flagging="never"
)

# Launch the app
if __name__ == "__main__":
    iface.launch()