app.py

import logging
import pathlib

import gradio as gr
import pandas as pd
from gt4sd.algorithms.conditional_generation.guacamol import (
    AaeGenerator,
    GraphGAGenerator,
    GraphMCTSGenerator,
    GuacaMolGenerator,
    MosesGenerator,
    OrganGenerator,
    VaeGenerator,
    SMILESGAGenerator,
    SMILESLSTMHCGenerator,
    SMILESLSTMPPOGenerator,
)
from gt4sd.algorithms.registry import ApplicationsRegistry

from utils import draw_grid_generate

logger = logging.getLogger(__name__)
logger.addHandler(logging.NullHandler())

TITLE = "GuacaMol & MOSES"

CONFIG_FACTORY = {
    "Moses - AaeGenerator": AaeGenerator,
    "Moses - VaeGenerator": VaeGenerator,
    "Moses - OrganGenerator": OrganGenerator,
    "GuacaMol - GraphGAGenerator": GraphGAGenerator,
    "GuacaMol - GraphMCTSGenerator": GraphMCTSGenerator,
    "GuacaMol - SMILESLSTMHCGenerator": SMILESLSTMHCGenerator,
    "GuacaMol - SMILESLSTMPPOGenerator": SMILESLSTMPPOGenerator,
    "GuacaMol - SMILESGAGenerator": SMILESGAGenerator,
}
# OVERWRITE
CONFIG_FACTORY = {
    "AaeGenerator": AaeGenerator,
    "VaeGenerator": VaeGenerator,
    "OrganGenerator": OrganGenerator,
}
MODEL_FACTORY = {"Moses": MosesGenerator, "GuacaMol": GuacaMolGenerator}


def run_inference(
    algorithm_version: str,
    length: int,
    # population_size: int,
    # random_start: bool,
    # patience: int,
    # generations: int,
    number_of_samples: int,
):
    config_class = CONFIG_FACTORY[algorithm_version]
    # family = algorithm_version.split(" - ")[0]
    family = "Moses"
    model_class = MODEL_FACTORY[family]

    if family == "Moses":
        kwargs = {"n_samples": number_of_samples, "max_len": length}
    elif family == "GuacaMol":
        kwargs = {
            "population_size": population_size,
            "random_start": random_start,
            "patience": patience,
            "generations": generations,
        }
        if "MCTS" in algorithm_version:
            kwargs.pop("random_start")
        if "LSTMHC" in algorithm_version:
            kwargs["max_len"] = length
            kwargs.pop("population_size")
            kwargs.pop("patience")
            kwargs.pop("generations")
        if "LSTMPPO" in algorithm_version:
            kwargs = {}
    else:
        raise ValueError(f"Unknown family {family}")

    config = config_class(**kwargs)

    model = model_class(configuration=config, target={})
    samples = list(model.sample(number_of_samples))

    return draw_grid_generate(seeds=[], samples=samples, n_cols=5)


if __name__ == "__main__":

    # Preparation (retrieve all available algorithms)
    all_algos = ApplicationsRegistry.list_available()
    guacamol_algos = [
        "GuacaMol - " + x["algorithm_application"]
        for x in list(filter(lambda x: "GuacaMol" in x["algorithm_name"], all_algos))
    ]
    moses_algos = [
        "Moses - " + x["algorithm_application"]
        for x in list(filter(lambda x: "Moses" in x["algorithm_name"], all_algos))
    ]
    algos = guacamol_algos + moses_algos

    # Overwrite to have only Moses
    algos = [
        x["algorithm_application"]
        for x in list(filter(lambda x: "Moses" 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(
        ""
    )

    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="MOSES",
        inputs=[
            gr.Dropdown(algos, label="Algorithm version", value="AaeGenerator"),
            gr.Slider(
                minimum=5, maximum=500, value=100, label="Sequence length", step=1
            ),
            # gr.Slider(
            #     minimum=5, maximum=500, value=100, label="Population size", step=1
            # ),
            # gr.Radio(choices=[True, False], label="Random start", value=False),
            # gr.Slider(minimum=1, maximum=10, value=4, label="Patience"),
            # gr.Slider(minimum=1, maximum=10, value=2, label="Generations"),
            gr.Slider(
                minimum=1, maximum=50, value=5, 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)