/examples/pytorch/bgnn/BGNN.py

import itertools
import time
import numpy as np
import torch

from catboost import Pool, CatBoostClassifier, CatBoostRegressor, sum_models
from tqdm import tqdm
from collections import defaultdict as ddict
import pandas as pd
from sklearn import preprocessing
import torch.nn.functional as F
from sklearn.metrics import r2_score

class BGNNPredictor:
    '''
    Description
    -----------
    Boost GNN predictor for semi-supervised node classification or regression problems.
    Publication: https://arxiv.org/abs/2101.08543

    Parameters
    ----------
    gnn_model : nn.Module
        DGL implementation of GNN model.
    task: str, optional
        Regression or classification task.
    loss_fn : callable, optional
        Function that takes torch tensors, pred and true, and returns a scalar.
    trees_per_epoch : int, optional
        Number of GBDT trees to build each epoch.
    backprop_per_epoch : int, optional
        Number of backpropagation steps to make each epoch.
    lr : float, optional
        Learning rate of gradient descent optimizer.
    append_gbdt_pred : bool, optional
        Append GBDT predictions or replace original input node features.
    train_input_features : bool, optional
        Train original input node features.
    gbdt_depth : int, optional
        Depth of each tree in GBDT model.
    gbdt_lr : float, optional
        Learning rate of GBDT model.
    gbdt_alpha : int, optional
        Weight to combine previous and new GBDT trees.
    random_seed : int, optional
        random seed for GNN and GBDT models.

    Examples
    ----------
    gnn_model = GAT(10, 20, num_heads=5),
    bgnn = BGNNPredictor(gnn_model)
    metrics = bgnn.fit(graph, X, y, train_mask, val_mask, test_mask, cat_features)
    '''
    def __init__(self,
                 gnn_model,
                 task = 'regression',
                 loss_fn = None,
                 trees_per_epoch = 10,
                 backprop_per_epoch = 10,
                 lr=0.01,
                 append_gbdt_pred = True,
                 train_input_features = False,
                 gbdt_depth=6,
                 gbdt_lr=0.1,
                 gbdt_alpha = 1,
                 random_seed = 0
                 ):
        self.device = torch.device('cuda:0' if torch.cuda.is_available() else 'cpu')

        self.model = gnn_model.to(self.device)
        self.task = task
        self.loss_fn = loss_fn
        self.trees_per_epoch = trees_per_epoch
        self.backprop_per_epoch = backprop_per_epoch
        self.lr = lr
        self.append_gbdt_pred = append_gbdt_pred
        self.train_input_features = train_input_features
        self.gbdt_depth = gbdt_depth
        self.gbdt_lr = gbdt_lr
        self.gbdt_alpha = gbdt_alpha
        self.random_seed = random_seed
        torch.manual_seed(random_seed)
        np.random.seed(random_seed)

    def init_gbdt_model(self, num_epochs, epoch):
        if self.task == 'regression':
            catboost_model_obj = CatBoostRegressor
            catboost_loss_fn = 'RMSE'
        else:
            if epoch == 0: # we predict multiclass probs at first epoch
                catboost_model_obj = CatBoostClassifier
                catboost_loss_fn = 'MultiClass'
            else: # we predict the gradients for each class at epochs > 0
                catboost_model_obj = CatBoostRegressor
                catboost_loss_fn = 'MultiRMSE'

        return catboost_model_obj(iterations=num_epochs,
                                  depth=self.gbdt_depth,
                                  learning_rate=self.gbdt_lr,
                                  loss_function=catboost_loss_fn,
                                  random_seed=self.random_seed,
                                  nan_mode='Min')

    def fit_gbdt(self, pool, trees_per_epoch, epoch):
        gbdt_model = self.init_gbdt_model(trees_per_epoch, epoch)
        gbdt_model.fit(pool, verbose=False)
        return gbdt_model

    def append_gbdt_model(self, new_gbdt_model, weights):
        if self.gbdt_model is None:
            return new_gbdt_model
        return sum_models([self.gbdt_model, new_gbdt_model], weights=weights)

    def train_gbdt(self, gbdt_X_train, gbdt_y_train, cat_features, epoch,
                   gbdt_trees_per_epoch, gbdt_alpha):
        pool = Pool(gbdt_X_train, gbdt_y_train, cat_features=cat_features)
        epoch_gbdt_model = self.fit_gbdt(pool, gbdt_trees_per_epoch, epoch)
        if epoch == 0 and self.task=='classification':
            self.base_gbdt = epoch_gbdt_model
        else:
            self.gbdt_model = self.append_gbdt_model(epoch_gbdt_model, weights=[1, gbdt_alpha])

    def update_node_features(self, node_features, X, original_X):
        # get predictions from gbdt model
        if self.task == 'regression':
            predictions = np.expand_dims(self.gbdt_model.predict(original_X), axis=1)
        else:
            predictions = self.base_gbdt.predict_proba(original_X)
            if self.gbdt_model is not None:
                predictions_after_one = self.gbdt_model.predict(original_X)
                predictions += predictions_after_one

        # update node features with predictions
        if self.append_gbdt_pred:
            if self.train_input_features:
                predictions = np.append(node_features.detach().cpu().data[:, :-self.out_dim],
                                        predictions,
                                        axis=1)  # replace old predictions with new predictions
            else:
                predictions = np.append(X, predictions, axis=1)  # append original features with new predictions

        predictions = torch.from_numpy(predictions).to(self.device)

        node_features.data = predictions.float().data

    def update_gbdt_targets(self, node_features, node_features_before, train_mask):
        return (node_features - node_features_before).detach().cpu().numpy()[train_mask, -self.out_dim:]

    def init_node_features(self, X):
        node_features = torch.empty(X.shape[0], self.in_dim, requires_grad=True, device=self.device)
        if self.append_gbdt_pred:
            node_features.data[:, :-self.out_dim] = torch.from_numpy(X.to_numpy(copy=True))
        return node_features

    def init_optimizer(self, node_features, optimize_node_features, learning_rate):

        params = [self.model.parameters()]
        if optimize_node_features:
            params.append([node_features])
        optimizer = torch.optim.Adam(itertools.chain(*params), lr=learning_rate)
        return optimizer

    def train_model(self, model_in, target_labels, train_mask, optimizer):
        y = target_labels[train_mask]

        self.model.train()
        logits = self.model(*model_in).squeeze()
        pred = logits[train_mask]

        if self.loss_fn is not None:
            loss = self.loss_fn(pred, y)
        else:
            if self.task == 'regression':
                loss = torch.sqrt(F.mse_loss(pred, y))
            elif self.task == 'classification':
                loss = F.cross_entropy(pred, y.long())
            else:
                raise NotImplemented("Unknown task. Supported tasks: classification, regression.")

        optimizer.zero_grad()
        loss.backward()
        optimizer.step()
        return loss

    def evaluate_model(self, logits, target_labels, mask):
        metrics = {}
        y = target_labels[mask]
        with torch.no_grad():
            pred = logits[mask]
            if self.task == 'regression':
                metrics['loss'] = torch.sqrt(F.mse_loss(pred, y).squeeze() + 1e-8)
                metrics['rmsle'] = torch.sqrt(F.mse_loss(torch.log(pred + 1), torch.log(y + 1)).squeeze() + 1e-8)
                metrics['mae'] = F.l1_loss(pred, y)
                metrics['r2'] = torch.Tensor([r2_score(y.cpu().numpy(), pred.cpu().numpy())])
            elif self.task == 'classification':
                metrics['loss'] = F.cross_entropy(pred, y.long())
                metrics['accuracy'] = torch.Tensor([(y == pred.max(1)[1]).sum().item()/y.shape[0]])

            return metrics


    def train_and_evaluate(self, model_in, target_labels, train_mask, val_mask, test_mask,
                           optimizer, metrics, gnn_passes_per_epoch):
        loss = None

        for _ in range(gnn_passes_per_epoch):
            loss = self.train_model(model_in, target_labels, train_mask, optimizer)

        self.model.eval()
        logits = self.model(*model_in).squeeze()
        train_results = self.evaluate_model(logits, target_labels, train_mask)
        val_results = self.evaluate_model(logits, target_labels, val_mask)
        test_results = self.evaluate_model(logits, target_labels, test_mask)
        for metric_name in train_results:
            metrics[metric_name].append((train_results[metric_name].detach().item(),
                               val_results[metric_name].detach().item(),
                               test_results[metric_name].detach().item()
                               ))
        return loss

    def update_early_stopping(self, metrics, epoch, best_metric, best_val_epoch, epochs_since_last_best_metric, metric_name,
                              lower_better=False):
        train_metric, val_metric, test_metric = metrics[metric_name][-1]
        if (lower_better and val_metric < best_metric[1]) or (not lower_better and val_metric > best_metric[1]):
            best_metric = metrics[metric_name][-1]
            best_val_epoch = epoch
            epochs_since_last_best_metric = 0
        else:
            epochs_since_last_best_metric += 1
        return best_metric, best_val_epoch, epochs_since_last_best_metric

    def log_epoch(self, pbar, metrics, epoch, loss, epoch_time, logging_epochs, metric_name='loss'):
        train_metric, val_metric, test_metric = metrics[metric_name][-1]
        if epoch and epoch % logging_epochs == 0:
            pbar.set_description(
                "Epoch {:05d} | Loss {:.3f} | Loss {:.3f}/{:.3f}/{:.3f} | Time {:.4f}".format(epoch, loss,
                                                                                              train_metric,
                                                                                              val_metric,
                                                                                              test_metric,
                                                                                              epoch_time))

    def fit(self, graph, X, y,
            train_mask, val_mask, test_mask,
            original_X = None,
            cat_features = None,
            num_epochs=100,
            patience=10,
            logging_epochs=1,
            metric_name='loss',
            ):
        '''

        :param graph : dgl.DGLGraph
            Input graph
        :param X : pd.DataFrame
            Input node features. Each column represents one input feature. Each row is a node.
            Values in dataframe are numerical, after preprocessing.
        :param y : pd.DataFrame
            Input node targets. Each column represents one target. Each row is a node
            (order of nodes should be the same as in X).
        :param train_mask : list[int]
            Node indexes (rows) that belong to train set.
        :param val_mask : list[int]
            Node indexes (rows) that belong to validation set.
        :param test_mask : list[int]
            Node indexes (rows) that belong to test set.
        :param original_X : pd.DataFrame, optional
            Input node features before preprocessing. Each column represents one input feature. Each row is a node.
            Values in dataframe can be of any type, including categorical (e.g. string, bool) or
            missing values (None). This is useful if you want to preprocess X with GBDT model.
        :param cat_features: list[int]
            Feature indexes (columns) which are categorical features.
        :param num_epochs : int
            Number of epochs to run.
        :param patience : int
            Number of epochs to wait until early stopping.
        :param logging_epochs : int
            Log every n epoch.
        :param metric_name : str
            Metric to use for early stopping.
        :param normalize_features : bool
            If to normalize original input features X (column wise).
        :param replace_na: bool
            If to replace missing values (None) in X.
        :return: metrics evaluated during training
        '''

        # initialize for early stopping and metrics
        if metric_name in ['r2', 'accuracy']:
            best_metric = [np.float('-inf')] * 3  # for train/val/test
        else:
            best_metric = [np.float('inf')] * 3  # for train/val/test

        best_val_epoch = 0
        epochs_since_last_best_metric = 0
        metrics = ddict(list)
        if cat_features is None:
            cat_features = []

        if self.task == 'regression':
            self.out_dim = y.shape[1]
        elif self.task == 'classification':
            self.out_dim = len(set(y.iloc[test_mask, 0]))
        self.in_dim = self.out_dim + X.shape[1] if self.append_gbdt_pred else self.out_dim

        if original_X is None:
            original_X = X.copy()
            cat_features = []

        gbdt_X_train = original_X.iloc[train_mask]
        gbdt_y_train = y.iloc[train_mask]
        gbdt_alpha = self.gbdt_alpha
        self.gbdt_model = None

        node_features = self.init_node_features(X)
        optimizer = self.init_optimizer(node_features, optimize_node_features=True, learning_rate=self.lr)

        y = torch.from_numpy(y.to_numpy(copy=True)).float().squeeze().to(self.device)
        graph = graph.to(self.device)

        pbar = tqdm(range(num_epochs))
        for epoch in pbar:
            start2epoch = time.time()

            # gbdt part
            self.train_gbdt(gbdt_X_train, gbdt_y_train, cat_features, epoch,
                            self.trees_per_epoch, gbdt_alpha)

            self.update_node_features(node_features, X, original_X)
            node_features_before = node_features.clone()
            model_in=(graph, node_features)
            loss = self.train_and_evaluate(model_in, y, train_mask, val_mask, test_mask,
                                           optimizer, metrics, self.backprop_per_epoch)
            gbdt_y_train = self.update_gbdt_targets(node_features, node_features_before, train_mask)

            self.log_epoch(pbar, metrics, epoch, loss, time.time() - start2epoch, logging_epochs,
                           metric_name=metric_name)

            # check early stopping
            best_metric, best_val_epoch, epochs_since_last_best_metric = \
                self.update_early_stopping(metrics, epoch, best_metric, best_val_epoch, epochs_since_last_best_metric,
                                           metric_name, lower_better=(metric_name not in ['r2', 'accuracy']))
            if patience and epochs_since_last_best_metric > patience:
                break

            if np.isclose(gbdt_y_train.sum(), 0.):
                print('Node embeddings do not change anymore. Stopping...')
                break

        print('Best {} at iteration {}: {:.3f}/{:.3f}/{:.3f}'.format(metric_name, best_val_epoch, *best_metric))
        return metrics

    def predict(self, graph, X, test_mask):
        graph = graph.to(self.device)
        node_features = torch.empty(X.shape[0], self.in_dim).to(self.device)
        self.update_node_features(node_features, X, X)
        logits = self.model(graph, node_features).squeeze()
        if self.task == 'regression':
            return logits[test_mask]
        else:
            return logits[test_mask].max(1)[1]

    def plot_interactive(self, metrics, legend, title, logx=False, logy=False, metric_name='loss', start_from=0):
        import plotly.graph_objects as go
        metric_results = metrics[metric_name]
        xs = [list(range(len(metric_results)))] * len(metric_results[0])
        ys = list(zip(*metric_results))

        fig = go.Figure()
        for i in range(len(ys)):
            fig.add_trace(go.Scatter(x=xs[i][start_from:], y=ys[i][start_from:],
                                     mode='lines+markers',
                                     name=legend[i]))

        fig.update_layout(
            title=title,
            title_x=0.5,
            xaxis_title='Epoch',
            yaxis_title=metric_name,
            font=dict(
                size=40,
            ),
            height=600,
        )

        if logx:
            fig.update_layout(xaxis_type="log")
        if logy:
            fig.update_layout(yaxis_type="log")

        fig.show()