src/bin/binding_affinity_estimator.py

import tqdm
import multiprocessing
import pandas as pd
import numpy as np
import scipy.stats
import os
import sys

script_dir = os.path.dirname(os.path.abspath(__file__))
sys.path.append('..')
sys.path.append('.')

from sklearn import linear_model
from sklearn.model_selection import KFold
from sklearn.metrics import mean_squared_error, mean_absolute_error
from sklearn.preprocessing import MinMaxScaler

skempi_vectors_path = None
representation_name = None

def load_representation(multi_col_representation_vector_file_path):
    print("\nLoading representation vectors...\n")
    multi_col_representation_vector = pd.read_csv(multi_col_representation_vector_file_path)
    vals = multi_col_representation_vector.iloc[:, 1:(len(multi_col_representation_vector.columns))]
    original_values_as_df = pd.DataFrame({'PDB_ID': pd.Series([], dtype='str'), 'Vector': pd.Series([], dtype='object')})
    for index, row in tqdm.tqdm(vals.iterrows(), total=len(vals)):
        list_of_floats = [float(item) for item in list(row)]
        original_values_as_df.loc[index] = [multi_col_representation_vector.iloc[index]['PDB_ID']] + [list_of_floats]
    return original_values_as_df

def calc_train_error(X_train, y_train, model):
    '''Returns in-sample error for an already fit model.'''
    predictions = model.predict(X_train)
    mse = mean_squared_error(y_train, predictions)
    mae = mean_absolute_error(y_train, predictions)
    corr = scipy.stats.pearsonr(y_train, predictions)
    return mse, mae, corr

def calc_validation_error(X_test, y_test, model):
    '''Returns out-of-sample error for an already fit model.'''
    predictions = model.predict(X_test)
    mse = mean_squared_error(y_test, predictions)
    mae = mean_absolute_error(y_test, predictions)
    corr = scipy.stats.pearsonr(y_test, predictions)
    return mse, mae, corr

def calc_metrics(X_train, y_train, X_test, y_test, model):
    '''Fits the model and returns the metrics for in-sample and out-of-sample errors.'''
    model.fit(X_train, y_train)
    #train_mse_error, train_mae_error, train_corr = calc_train_error(X_train, y_train, model)
    val_mse_error, val_mae_error, val_corr = calc_validation_error(X_test, y_test, model)
    return val_mse_error, val_mae_error, val_corr

def report_results(
    validation_mse_error_list,
    validation_mae_error_list,
    validation_corr_list,
    validation_corr_pval_list,
):
    result_summary = {
        "val_mse_error": round(np.mean(validation_mse_error_list) * 100, 4),
        "val_mse_std": round(np.std(validation_mse_error_list) * 100, 4),
        "val_mae_error": round(np.mean(validation_mae_error_list) * 100, 4),
        "val_mae_std": round(np.std(validation_mae_error_list) * 100, 4),
        "validation_corr": round(np.mean(validation_corr_list), 4),
        "validation_corr_pval": round(np.mean(validation_corr_pval_list), 4),
    }

    result_detail = {
        "val_mse_errors": list(np.multiply(validation_mse_error_list, 100)),
        "val_mae_errors": list(np.multiply(validation_mae_error_list, 100)),
        "validation_corrs": list(np.multiply(validation_corr_list, 100)),
        "validation_corr_pvals": list(np.multiply(validation_corr_pval_list, 100)),
    }
    
    return result_summary, result_detail

def predictAffinityWithModel(regressor_model, multiplied_vectors_df):
    K = 10
    kf = KFold(n_splits=K, shuffle=True, random_state=42)

    train_mse_error_list = []
    validation_mse_error_list = []
    train_mae_error_list = []
    validation_mae_error_list = []
    train_corr_list = []
    validation_corr_list = []
    train_corr_pval_list = []
    validation_corr_pval_list = []

    data = np.array(np.asarray(multiplied_vectors_df["Vector"].tolist()), dtype=float)
    ppi_affinity_filtered_df = ppi_affinity_df[
        ppi_affinity_df['Protein1'].isin(multiplied_vectors_df['Protein1']) &
        ppi_affinity_df['Protein2'].isin(multiplied_vectors_df['Protein2'])
    ]
    target = np.array(ppi_affinity_filtered_df["Affinity"])
    scaler = MinMaxScaler()
    scaler.fit(target.reshape(-1, 1))
    target = scaler.transform(target.reshape(-1, 1))[:, 0]
    
    for train_index, val_index in tqdm.tqdm(kf.split(data, target), total=K):

        # split data
        X_train, X_val = data[train_index], data[val_index]
        y_train, y_val = target[train_index], target[val_index]

        # instantiate model
        reg = regressor_model

        # calculate errors
        (
            val_mse_error,
            val_mae_error,
            val_corr,
        ) = calc_metrics(X_train, y_train, X_val, y_val, reg)

        # append to appropriate lists
        validation_mse_error_list.append(val_mse_error)

        validation_mae_error_list.append(val_mae_error)

        validation_corr_list.append(val_corr[0])

        validation_corr_pval_list.append(val_corr[1])

    return report_results(
        validation_mse_error_list,
        validation_mae_error_list,
        validation_corr_list,
        validation_corr_pval_list,
    )

ppi_affinity_file_path = "../data/auxilary_input/skempi_pipr/SKEMPI_all_dg_avg.txt"
ppi_affinity_file = os.path.join(script_dir, ppi_affinity_file_path)
ppi_affinity_df = pd.read_csv(ppi_affinity_file, sep="\t", header=None)
ppi_affinity_df.columns = ['Protein1', 'Protein2', 'Affinity']

def calculate_vector_multiplications(skempi_vectors_df):
    multiplied_vectors = pd.DataFrame({
        'Protein1': pd.Series([], dtype='str'),
        'Protein2': pd.Series([], dtype='str'),
        'Vector': pd.Series([], dtype='object')
    })
    print("Element-wise vector multiplications are being calculated")
    rep_prot_list = list(skempi_vectors_df['PDB_ID'])
    
    for index, row in tqdm.tqdm(ppi_affinity_df.iterrows()):
        if row['Protein1'] in rep_prot_list and row['Protein2'] in rep_prot_list:
            vec1 = list(skempi_vectors_df[skempi_vectors_df['PDB_ID'] == row['Protein1']]['Vector'])[0]
            vec2 = list(skempi_vectors_df[skempi_vectors_df['PDB_ID'] == row['Protein2']]['Vector'])[0]
            multiplied_vec = np.multiply(vec1, vec2)

            new_row = pd.DataFrame([{
                'Protein1': row['Protein1'], 
                'Protein2': row['Protein2'],
                'Vector': multiplied_vec
            }])
            
            # Concatenate the new row with the existing DataFrame
            multiplied_vectors = pd.concat([multiplied_vectors, new_row], ignore_index=True)
    
    return multiplied_vectors

def predict_affinities_and_report_results():
    skempi_vectors_df = load_representation(skempi_vectors_path)
    multiplied_vectors_df = calculate_vector_multiplications(skempi_vectors_df)
    model = linear_model.BayesianRidge()
    result_summary, result_detail = predictAffinityWithModel(model, multiplied_vectors_df)

    # Return the results as a dictionary instead of writing to a file
    return {'summary': result_summary,
            'detail': result_detail}