import logging import pathlib import gradio as gr import pandas as pd from gt4sd.algorithms.controlled_sampling.advanced_manufacturing import ( CatalystGenerator, AdvancedManufacturing, ) from gt4sd.algorithms.registry import ApplicationsRegistry from utils import draw_grid_generate logger = logging.getLogger(__name__) logger.addHandler(logging.NullHandler()) def run_inference( algorithm_version: str, target_binding_energy: float, primer_smiles: str, length: float, number_of_points: int, number_of_steps: int, number_of_samples: int, ): config = CatalystGenerator( algorithm_version=algorithm_version, number_of_points=number_of_points, number_of_steps=number_of_steps, generated_length=length, primer_smiles=primer_smiles, ) model = AdvancedManufacturing(config, target=target_binding_energy) samples = list(model.sample(number_of_samples)) seeds = [] if primer_smiles == "" else [primer_smiles] return draw_grid_generate(samples=samples, n_cols=5, seeds=seeds) if __name__ == "__main__": # Preparation (retrieve all available algorithms) all_algos = ApplicationsRegistry.list_available() algos = [ x["algorithm_version"] for x in list( filter(lambda x: "AdvancedManufact" in x["algorithm_name"], all_algos) ) ] # Load metadata metadata_root = pathlib.Path(__file__).parent.joinpath("model_cards") examples = pd.read_csv(metadata_root.joinpath("examples.csv"), header=None).fillna( "" ) print("Examples: ", examples.values.tolist()) with open(metadata_root.joinpath("article.md"), "r") as f: article = f.read() with open(metadata_root.joinpath("description.md"), "r") as f: description = f.read() demo = gr.Interface( fn=run_inference, title="Advanced Manufacturing", inputs=[ gr.Dropdown( algos, label="Algorithm version", value="NCCR_rnn_suzuki_aug16_smiles", ), gr.Slider(minimum=1, maximum=100, value=10, label="Target binding energy"), gr.Textbox( label="Primer SMILES", placeholder="FP(F)F.CP(C)c1ccccc1.[Au]", lines=1, ), gr.Slider( minimum=5, maximum=400, value=100, label="Maximal sequence length", step=1, ), gr.Slider( minimum=16, maximum=128, value=32, label="Number of points", step=1 ), gr.Slider( minimum=16, maximum=128, value=50, label="Number of steps", step=1 ), gr.Slider( minimum=1, maximum=50, value=10, label="Number of samples", step=1 ), ], outputs=gr.HTML(label="Output"), article=article, description=description, examples=examples.values.tolist(), ) demo.launch(debug=True, show_error=True)