build_gradio_graph.py

# import os
# import csv
import gradio as gr

# import tensorflow as tf
# import numpy as np
import pandas as pd
import yaml
import shap
import matplotlib.pyplot as plt
from inference_polymers_gnn import predict
import numpy as np

# from datetime import datetime
# import utils
# from huggingface_hub import Repository
# import itertools
# import time
# import cv2
# from prediction_coatings import predict
# from utils import predict, unpickle_file, scale_numerical, encode_categorical


def create_shap_plot(shap_values, df, num_targets=1):
    # TODO improve shap interperter
    plt.clf()
    # shap.summary_plot(shap_values[0], feature_names=df_preprocessed.columns)
    plt.figure(figsize=(15, 15))
    plt.subplot(1, 2, 1)
    shap.summary_plot(shap_values[0], df, show=False, feature_names=df.columns, plot_size=(15, 15))
    plt.subplot(1, 2, 2)
    shap.summary_plot(shap_values[1], df, show=False, feature_names=df.columns, plot_size=(15, 15))
    # plt.subplot(1,2,3)
    # shap.summary_plot(shap_values[2], df_preprocessed, show=False, feature_names=df_preprocessed.columns, plot_size=(15, 15))
    plt.tight_layout()
    plt.subplots_adjust(wspace=2.0)
    fig = plt.gcf()
    return fig


def call_predict(inference_dict, cols_order, numerical_columns, target_columns):
    """
    Encapsulates the predict function from utils to pass the config, and to put the data in the right format
    """

    def predict_from_list(x_list):
        df = pd.DataFrame([x_list], columns=cols_order)
        print(df.shape)
        print("lllllllllllllllll")
        print(df)
        print(".................")

        y_pred = predict(df, model_path=inference_dict["model_path"])


        # fig = create_shap_plot(shap_values, df_preprocessed, num_targets=len(target_columns))
        print("$$$$$$$$$$$$$$$")
        print(len(y_pred))
        print(y_pred)
        outputs = []
        for i in range(len(target_columns)):
            outputs += [y_pred[i][0]]
            outputs += [np.round(np.random.uniform(2, 6), 1)]
        # outputs += [fig]

        return outputs

    return lambda *x: predict_from_list(x)


def initialize_config(config_name):
    """
    Loads the configuration and defines the color theme
    """
    osium_theme_colors = gr.themes.Color(
        c50="#e4f3fa",  # Dataframe background cell content - light mode only
        c100="#e4f3fa",  # Top corner of clear button in light mode + markdown text in dark mode
        c200="#a1c6db",  # Component borders
        c300="#FFFFFF",  #
        c400="#e4f3fa",  # Footer text
        c500="#0c1538",  # Text of component headers in light mode only
        c600="#a1c6db",  # Top corner of button in dark mode
        c700="#475383",  # Button text in light mode + component borders in dark mode
        c800="#0c1538",  # Markdown text in light mode
        c900="#a1c6db",  # Background of dataframe - dark mode
        c950="#0c1538",
    )  # Background in dark mode only
    # secondary color used for highlight box content when typing in light mode, and download option in dark mode
    # primary color used for login button in dark mode
    osium_theme = gr.themes.Default(primary_hue="cyan", secondary_hue="cyan", neutral_hue=osium_theme_colors)

    css_styling = """#submit {background: #1eccd8} 
    #submit:hover {background: #a2f1f6} 
    .output-image, .input-image, .image-preview {height: 250px !important}
    .output-plot {height: 250px !important}
    #interpretation {height: 250px !important}"""

    with open(config_name, "r") as file:
        config = yaml.safe_load(file)

    input_cols_order = [col_name for section_dict in config["input_order"] for col_name in section_dict["keys"]]
    numerical_columns = [
        col_name
        for col_name in config["input_mapping"].keys()
        if config["input_mapping"][col_name]["comp_type"] == "Number"
    ]
    example_inputs = [config["input_mapping"][col_name]["example"] for col_name in input_cols_order]

    target_columns = [
        col_name
        for section_dict in config["output_order"]
        for col_name in section_dict["keys"]
        if not col_name.endswith("_uncertainty")
    ]
    return config, input_cols_order, target_columns, numerical_columns, osium_theme, css_styling, example_inputs


def add_gradio_component(config_dict, component_key):
    """
    Creates a gradio component for the component_key component, based on the config_dict dictionary of parameters
    """
    if config_dict[component_key]["comp_type"] == "Text":
        new_component = gr.Text(
            label=config_dict[component_key]["label"], placeholder=config_dict[component_key]["label"]
        )
    elif config_dict[component_key]["comp_type"] == "Number":
        new_component = gr.Number(
            label=config_dict[component_key]["label"],
            precision=3,
        )
    elif config_dict[component_key]["comp_type"] == "Dropdown":
        new_component = gr.Dropdown(
            label=config_dict[component_key]["label"], choices=config_dict[component_key]["cat_values"]
        )
    elif config_dict[component_key]["comp_type"] == "Image":
        new_component = gr.Image(elem_classes="image-preview")
    elif config_dict[component_key]["comp_type"] == "CheckboxGroup":
        new_component = gr.CheckboxGroup(
            label=config_dict[component_key]["label"], choices=config_dict[component_key]["cat_values"]
        )
    elif config_dict[component_key]["comp_type"] == "Plot":
        new_component = gr.Plot(label=config_dict[component_key]["label"], type="matplotlib")
    elif config_dict[component_key]["comp_type"] == "Dataframe":
        new_component = gr.Dataframe(wrap=True, type="pandas")
    elif config_dict[component_key]["comp_type"] == "Slider":
        new_component = gr.Slider(label=config_dict[component_key]["label"], minimum=config_dict[component_key]["minimum"], maximum=config_dict[component_key]["maximum"], step=config_dict[component_key]["step"])
    else:
        print(
            f"Found component type {config_dict[component_key]['comp_type']} for {component_key}, which is not supported"
        )
        new_component = None
    return new_component


def create_gradio_interface(
    input_order,
    input_mapping,
    output_order,
    output_mapping,
    example_inputs,
    additional_markdown,
    size,
    osium_theme,
    css_styling,
    predict_fn,
    inverse_design=False,
):
    """
    Creates the gradio visual interface from the configuration file
    """
    with gr.Blocks(css=css_styling, title=additional_markdown["page_title"], theme=osium_theme) as demo:
        gr.Markdown(f"# <p style='text-align: center;'>{additional_markdown['main_title']}</p>")
        gr.Markdown(additional_markdown["details"])

        with gr.Row():
            clear_button = gr.Button("Clear")
            prediction_button = gr.Button("Predict", elem_id="submit")

        input_list = []
        output_list = []
        with gr.Row():
            # Input component section
            with gr.Column(scale=size["input_column_scale"], min_width=size["input_column_min_width"]):
                for _, section_dict in enumerate(input_order):
                    gr.Markdown(f"### {section_dict['markdown']}")
                    for _, col_name in enumerate(section_dict["keys"]):
                        input_component = add_gradio_component(input_mapping, col_name)
                        input_list.append(input_component)
            # Output component section
            with gr.Column():
                with gr.Row():
                    for _, section_dict in enumerate(output_order):
                        with gr.Column():
                            gr.Markdown(f"### {section_dict['markdown']}")
                            for _, col_name in enumerate(section_dict["keys"]):
                                output_component = add_gradio_component(output_mapping, col_name)
                                output_list.append(output_component)
                if not inverse_design:
                    # Currenly one plot contains all the interpretation figures
                    with gr.Row():
                        with gr.Column():
                            with gr.Row():
                                gr.Markdown(f"### {additional_markdown['interpretation']}")
                            with gr.Row():
                                output_interpretation = gr.Plot(label="Interpretation", type="matplotlib")
                                output_list.append(output_interpretation)

        with gr.Row():
            gr.Examples([example_inputs], input_list)

        prediction_button.click(
            fn=predict_fn,
            inputs=input_list,
            outputs=output_list,
            show_progress=True,
        )
        clear_button.click(
            lambda x: [gr.update(value=None)] * (len(input_list) + len(output_list)),
            [],
            input_list + output_list,
        )
    return demo