app.py

import spaces
import gradio as gr
import torch
from rdkit import Chem
from rdkit.Chem import Draw
from graph_decoder.diffusion_model import GraphDiT

# Load the model
def load_graph_decoder(path='model_labeled'):
    model = GraphDiT(
        model_config_path=f"{path}/config.yaml",
        data_info_path=f"{path}/data.meta.json",
        model_dtype=torch.float32,
    )
    model.init_model(path)
    model.disable_grads()
    # model = None
    return model

model = load_graph_decoder()
device = torch.device("cuda" if torch.cuda.is_available() else "cpu")

@spaces.GPU
def generate_polymer(CH4, CO2, H2, N2, O2, guidance_scale):
    properties = [CH4, CO2, H2, N2, O2]
    
    try:
        model.to(device)
        print('enter function')
        generated_molecule, _ = model.generate(properties, device=device, guide_scale=guidance_scale)
        
        if generated_molecule is not None:
            mol = Chem.MolFromSmiles(generated_molecule)
            if mol is not None:
                standardized_smiles = Chem.MolToSmiles(mol, isomericSmiles=True)
                img = Draw.MolToImage(mol)
                return standardized_smiles, img
    except Exception as e:
        print(f"Error in generation: {e}")
    
    return "Generation failed", None

# Create the Gradio interface
with gr.Blocks(title="Simplified Polymer Design") as iface:
    gr.Markdown("## Polymer Design with GraphDiT")
    
    with gr.Row():
        CH4_input = gr.Slider(0, 100, value=2.5, label="CH₄ (Barrier)")
        CO2_input = gr.Slider(0, 100, value=15.4, label="CO₂ (Barrier)")
        H2_input = gr.Slider(0, 100, value=21.0, label="H₂ (Barrier)")
        N2_input = gr.Slider(0, 100, value=1.5, label="N₂ (Barrier)")
        O2_input = gr.Slider(0, 100, value=2.8, label="O₂ (Barrier)")
        guidance_scale = gr.Slider(1, 3, value=2, label="Guidance Scale")

    generate_btn = gr.Button("Generate Polymer")

    with gr.Row():
        result_smiles = gr.Textbox(label="Generated SMILES")
        result_image = gr.Image(label="Molecule Visualization", type="pil")

    generate_btn.click(
        generate_polymer,
        inputs=[CH4_input, CO2_input, H2_input, N2_input, O2_input, guidance_scale],
        outputs=[result_smiles, result_image]
    )

if __name__ == "__main__":
    iface.launch()