import logging import math import pickle from pathlib import Path import matplotlib.pyplot as plt import numpy as np import pandas as pd import seaborn as sns import torch from datasets.utils.logging import disable_progress_bar, enable_progress_bar from sklearn import preprocessing from sklearn.metrics import ( ConfusionMatrixDisplay, accuracy_score, auc, confusion_matrix, f1_score, roc_curve, ) from tqdm.auto import trange from .emb_extractor import make_colorbar from .tokenizer import TOKEN_DICTIONARY_FILE logger = logging.getLogger(__name__) # load token dictionary (Ensembl IDs:token) with open(TOKEN_DICTIONARY_FILE, "rb") as f: gene_token_dict = pickle.load(f) def preprocess_classifier_batch(cell_batch, max_len, label_name): if max_len is None: max_len = max([len(i) for i in cell_batch["input_ids"]]) def pad_label_example(example): example[label_name] = np.pad( example[label_name], (0, max_len - len(example["input_ids"])), mode="constant", constant_values=-100, ) example["input_ids"] = np.pad( example["input_ids"], (0, max_len - len(example["input_ids"])), mode="constant", constant_values=gene_token_dict.get(""), ) example["attention_mask"] = ( example["input_ids"] != gene_token_dict.get("") ).astype(int) return example padded_batch = cell_batch.map(pad_label_example) return padded_batch # Function to find the largest number smaller # than or equal to N that is divisible by k def find_largest_div(N, K): rem = N % K if rem == 0: return N else: return N - rem def vote(logit_list): m = max(logit_list) logit_list.index(m) indices = [i for i, x in enumerate(logit_list) if x == m] if len(indices) > 1: return "tie" else: return indices[0] def py_softmax(vector): e = np.exp(vector) return e / e.sum() def classifier_predict(model, classifier_type, evalset, forward_batch_size): if classifier_type == "gene": label_name = "labels" elif classifier_type == "cell": label_name = "label" predict_logits = [] predict_labels = [] model.eval() # ensure there is at least 2 examples in each batch to avoid incorrect tensor dims evalset_len = len(evalset) max_divisible = find_largest_div(evalset_len, forward_batch_size) if len(evalset) - max_divisible == 1: evalset_len = max_divisible max_evalset_len = max(evalset.select([i for i in range(evalset_len)])["length"]) disable_progress_bar() # disable progress bar for preprocess_classifier_batch mapping for i in trange(0, evalset_len, forward_batch_size): max_range = min(i + forward_batch_size, evalset_len) batch_evalset = evalset.select([i for i in range(i, max_range)]) padded_batch = preprocess_classifier_batch( batch_evalset, max_evalset_len, label_name ) padded_batch.set_format(type="torch") input_data_batch = padded_batch["input_ids"] attn_msk_batch = padded_batch["attention_mask"] label_batch = padded_batch[label_name] with torch.no_grad(): outputs = model( input_ids=input_data_batch.to("cuda"), attention_mask=attn_msk_batch.to("cuda"), labels=label_batch.to("cuda"), ) predict_logits += [torch.squeeze(outputs.logits.to("cpu"))] predict_labels += [torch.squeeze(label_batch.to("cpu"))] enable_progress_bar() logits_by_cell = torch.cat(predict_logits) last_dim = len(logits_by_cell.shape) - 1 all_logits = logits_by_cell.reshape(-1, logits_by_cell.shape[last_dim]) labels_by_cell = torch.cat(predict_labels) all_labels = torch.flatten(labels_by_cell) logit_label_paired = [ item for item in list(zip(all_logits.tolist(), all_labels.tolist())) if item[1] != -100 ] y_pred = [vote(item[0]) for item in logit_label_paired] y_true = [item[1] for item in logit_label_paired] logits_list = [item[0] for item in logit_label_paired] return y_pred, y_true, logits_list def get_metrics(y_pred, y_true, logits_list, num_classes, labels): conf_mat = confusion_matrix(y_true, y_pred, labels=list(labels)) macro_f1 = f1_score(y_true, y_pred, average="macro") acc = accuracy_score(y_true, y_pred) roc_metrics = None # roc metrics not reported for multiclass if num_classes == 2: y_score = [py_softmax(item)[1] for item in logits_list] fpr, tpr, _ = roc_curve(y_true, y_score) mean_fpr = np.linspace(0, 1, 100) interp_tpr = np.interp(mean_fpr, fpr, tpr) interp_tpr[0] = 0.0 tpr_wt = len(tpr) roc_auc = auc(fpr, tpr) roc_metrics = { "fpr": fpr, "tpr": tpr, "interp_tpr": interp_tpr, "auc": roc_auc, "tpr_wt": tpr_wt, } return conf_mat, macro_f1, acc, roc_metrics # get cross-validated mean and sd metrics def get_cross_valid_roc_metrics(all_tpr, all_roc_auc, all_tpr_wt): wts = [count / sum(all_tpr_wt) for count in all_tpr_wt] all_weighted_tpr = [a * b for a, b in zip(all_tpr, wts)] mean_tpr = np.sum(all_weighted_tpr, axis=0) mean_tpr[-1] = 1.0 all_weighted_roc_auc = [a * b for a, b in zip(all_roc_auc, wts)] roc_auc = np.sum(all_weighted_roc_auc) roc_auc_sd = math.sqrt(np.average((all_roc_auc - roc_auc) ** 2, weights=wts)) return mean_tpr, roc_auc, roc_auc_sd # plot ROC curve def plot_ROC(roc_metric_dict, model_style_dict, title, output_dir, output_prefix): fig = plt.figure() fig.set_size_inches(10, 8) sns.set(font_scale=2) sns.set_style("white") lw = 3 for model_name in roc_metric_dict.keys(): mean_fpr = roc_metric_dict[model_name]["mean_fpr"] mean_tpr = roc_metric_dict[model_name]["mean_tpr"] roc_auc = roc_metric_dict[model_name]["roc_auc"] roc_auc_sd = roc_metric_dict[model_name]["roc_auc_sd"] color = model_style_dict[model_name]["color"] linestyle = model_style_dict[model_name]["linestyle"] if len(roc_metric_dict[model_name]["all_roc_auc"]) > 1: label = f"{model_name} (AUC {roc_auc:0.2f} $\pm$ {roc_auc_sd:0.2f})" else: label = f"{model_name} (AUC {roc_auc:0.2f})" plt.plot( mean_fpr, mean_tpr, color=color, linestyle=linestyle, lw=lw, label=label ) plt.plot([0, 1], [0, 1], color="black", lw=lw, linestyle="--") plt.xlim([0.0, 1.0]) plt.ylim([0.0, 1.05]) plt.xlabel("False Positive Rate") plt.ylabel("True Positive Rate") plt.title(title) plt.legend(loc="lower right") plt.show() output_file = (Path(output_dir) / f"{output_prefix}_roc").with_suffix(".pdf") plt.savefig(output_file, bbox_inches="tight") # plot confusion matrix def plot_confusion_matrix( conf_mat_df, title, output_dir, output_prefix, custom_class_order ): fig = plt.figure() fig.set_size_inches(10, 10) sns.set(font_scale=1) sns.set_style("whitegrid", {"axes.grid": False}) if custom_class_order is not None: conf_mat_df = conf_mat_df.reindex( index=custom_class_order, columns=custom_class_order ) display_labels = generate_display_labels(conf_mat_df) conf_mat = preprocessing.normalize(conf_mat_df.to_numpy(), norm="l1") display = ConfusionMatrixDisplay( confusion_matrix=conf_mat, display_labels=display_labels ) display.plot(cmap="Blues", values_format=".2g") plt.title(title) plt.show() output_file = (Path(output_dir) / f"{output_prefix}_conf_mat").with_suffix(".pdf") display.figure_.savefig(output_file, bbox_inches="tight") def generate_display_labels(conf_mat_df): display_labels = [] i = 0 for label in conf_mat_df.index: display_labels += [f"{label}\nn={conf_mat_df.iloc[i,:].sum():.0f}"] i = i + 1 return display_labels def plot_predictions(predictions_df, title, output_dir, output_prefix, kwargs_dict): sns.set(font_scale=2) plt.figure(figsize=(10, 10), dpi=150) label_colors, label_color_dict = make_colorbar(predictions_df, "true") predictions_df = predictions_df.drop(columns=["true"]) predict_colors_list = [label_color_dict[label] for label in predictions_df.columns] predict_label_list = [label for label in predictions_df.columns] predict_colors = pd.DataFrame( pd.Series(predict_colors_list, index=predict_label_list), columns=["predicted"] ) default_kwargs_dict = { "row_cluster": False, "col_cluster": False, "row_colors": label_colors, "col_colors": predict_colors, "linewidths": 0, "xticklabels": False, "yticklabels": False, "center": 0, "cmap": "vlag", } if kwargs_dict is not None: default_kwargs_dict.update(kwargs_dict) g = sns.clustermap(predictions_df, **default_kwargs_dict) plt.setp(g.ax_row_colors.get_xmajorticklabels(), rotation=45, ha="right") for label_color in list(label_color_dict.keys()): g.ax_col_dendrogram.bar( 0, 0, color=label_color_dict[label_color], label=label_color, linewidth=0 ) g.ax_col_dendrogram.legend( title=f"{title}", loc="lower center", ncol=4, bbox_to_anchor=(0.5, 1), facecolor="white", ) output_file = (Path(output_dir) / f"{output_prefix}_pred").with_suffix(".pdf") plt.savefig(output_file, bbox_inches="tight")