import argparse from dataset import PeptidePairDataset, PeptidePairPicDataset from network import DMutaPeptide, DMutaPeptideCNN from train import move_to_device import torch import torch.nn as nn from torch.utils.data import DataLoader import numpy as np from utils import set_seed import pandas as pd from torchmetrics import MeanAbsoluteError, RelativeSquaredError, PearsonCorrCoef, KendallRankCorrCoef, F1Score, Accuracy, AveragePrecision, AUROC parser = argparse.ArgumentParser(description='resnet26') # model setting parser.add_argument('--model', type=str, default='resnet34', help='resnet34 resnet50 densenet') parser.add_argument('--q-encoder', dest='q_encoder', type=str, default='cnn', help='lstm mamba mla') parser.add_argument('--channels', type=int, default=16) parser.add_argument("--side-enc", dest='side_enc', type=str, default=None, help="use side features") parser.add_argument('--fusion', type=str, default='mlp', help='mlp att') parser.add_argument('--glob-feat', dest='glob_feat', action='store_true', default=False, help="use global features") parser.add_argument('--non-siamese', dest='non_siamese', action='store_true', default=False, help="use non-siamese architecture") # task & dataset setting parser.add_argument('--task', type=str, default='cls', help='reg or cls') parser.add_argument('--pdb-src', type=str, dest='pdb_src', default='af', help='af or hf') parser.add_argument('--data-ver', type=str, dest='data_ver', default='250228', help='data version') parser.add_argument('--one-way', action='store_true', dest='one_way', default=False, help='use one-way constructed dataset') parser.add_argument('--max-length', dest='max_length', type=int, default=30, help='Max length for sequence filtering') parser.add_argument('--resize', type=int, default=[768], nargs='+', help='resize the image') parser.add_argument('--split', type=int, default=5, help="Split k fold in cross validation (default: 5)") parser.add_argument('--seed', type=int, default=1, help="Seed (default: 1)") parser.add_argument('--pcs', action='store_true', default=False, help='Consider protease cut site') parser.add_argument('--mix-pcs', dest='mix_pcs', action='store_true', default=False, help='Consider protease cut site') # training setting parser.add_argument('--gpu', type=int, default=0, help='GPU index to use, -1 for CPU (default: 0)') parser.add_argument('--batch-size', type=int, dest='batch_size', default=32, help='input batch size for training (default: 128)') parser.add_argument('--epochs', type=int, default=50, help='number of epochs to train (default: 100)') parser.add_argument('--lr', type=float, default=0.001, help='learning rate (default: 0.001)') parser.add_argument('--decay', type=float, default=0.0005, help='weight decay (default: 0.0005)') parser.add_argument('--warm-steps', type=int, dest='warm_steps', default=0, help='number of warm start steps for learning rate (default: 10)') parser.add_argument('--patience', type=int, default=10, help='patience for early stopping (default: 10)') parser.add_argument('--pretrain', type=str, dest='pretrain', default='', help='path of the pretrain model') # /home/duadua/Desktop/fetal/3dpretrain/runs/e50.pth parser.add_argument('--metric-avg', type=str, dest='metric_avg', default='macro', help='metric average type') parser.add_argument('--loss', type=str, default='ce', help='loss function') parser.add_argument('--dir', action='store_true', default=False, help='use DIR') parser.add_argument('--simple', dest='simple', action='store_true', default=False) parser.add_argument('--llm-data', dest='llm_data', action='store_true', default=False) parser.add_argument('--uda', type=str, default=None) args = parser.parse_args() if args.llm_data: args.simple = True if args.simple: args.one_way = True if args.mix_pcs: args.pcs = 'mix' if args.q_encoder in ['cnn', 'rn18']: weight_dir = f'./run-{args.task}/{f"non-siamese-" if args.non_siamese else ""}{args.q_encoder}-{args.fusion}-{args.channels}{f"-{args.side_enc}" if args.side_enc else ""}{"-mixpcs" if args.mix_pcs else ""}{"-pcs" if args.pcs==True else ""}{"-simple" if args.simple else ""}{"-llm" if args.llm_data else ""}{"-" + "x".join(str(n) for n in args.resize) if args.resize else ""}{"-gf" if args.glob_feat else ""}{"-oneway" if args.one_way else ""}-{args.loss + "-dir" if args.dir else args.loss}-{str(args.batch_size)}-{str(args.lr)}-{str(args.epochs)}' else: weight_dir = f'./run-{args.task}/{f"non-siamese-" if args.non_siamese else ""}{args.q_encoder}-{args.fusion}-{args.channels}{"-simple" if args.simple else ""}{"-llm" if args.llm_data else ""}{"-gf" if args.glob_feat else ""}{"-oneway" if args.one_way else ""}-{args.loss + "-dir" if args.dir else args.loss}-{str(args.batch_size)}-{str(args.lr)}-{str(args.epochs)}' if args.uda: weight_dir += f'/uda_{args.uda}' print(weight_dir) def metrics(preds, gt, task): avg = 'marco' device = preds.device if task == 'cls': metric_1 = AveragePrecision(average=avg, task='binary').to(device) metric_2 = AUROC(average=avg, task='binary').to(device) metric_3 = F1Score(average=avg, task='binary').to(device) metric_4 = Accuracy(average=avg, task='binary').to(device) all_metrics = [metric_1(preds, gt).item(), metric_2(preds, gt).item(), metric_3(preds, gt).item(), metric_4(preds, gt).item()] elif task == 'reg': metric_1 = MeanAbsoluteError().to(device) metric_2 = RelativeSquaredError(num_outputs=1).to(device) metric_3 = PearsonCorrCoef(num_outputs=1).to(device) metric_4 = KendallRankCorrCoef(num_outputs=1).to(device) all_metrics = [metric_1(preds, gt).item(), metric_2(preds, gt).item(), metric_3(preds.squeeze(), gt.squeeze()).mean().item(), metric_4(preds.squeeze(), gt.squeeze()).mean().item()] return [f'{i * 100:.2f}' for i in all_metrics] def main(dataset): set_seed(args.seed) if args.task == 'reg': args.classes = 1 elif args.task == 'cls': args.classes = 2 else: raise NotImplementedError("unimplemented task") device = torch.device("cpu" if args.gpu == -1 or not torch.cuda.is_available() else f"cuda:{args.gpu}") if args.q_encoder in ['cnn', 'rn18']: model = DMutaPeptideCNN(q_encoder=args.q_encoder, classes=args.classes, channels=args.channels, dir=args.dir, gf=args.glob_feat, side_enc=args.side_enc, fusion=args.fusion, non_siamese=args.non_siamese).to(device).eval() test_set = PeptidePairPicDataset(mode=dataset, pad_length=args.max_length, task=args.task, gf=args.glob_feat, side_enc=args.side_enc, pcs=args.pcs, resize=args.resize) else: model = DMutaPeptide(q_encoder=args.q_encoder, classes=args.classes, channels=args.channels, dir=args.dir, gf=args.glob_feat, fusion=args.fusion, non_siamese=args.non_siamese).to(device).eval() test_set = PeptidePairDataset(mode=dataset, pad_length=args.max_length, task=args.task, gf=args.glob_feat) test_loader = DataLoader(test_set, batch_size=args.batch_size, shuffle=False) df = pd.DataFrame() raw_preds = [] ckpt_names = ['model_uda_teacher'] if args.uda else [f'model_{i}_test' for i in range(5)] for i in ckpt_names: model.load_state_dict(torch.load(f'{weight_dir}/{i}.pth', map_location=device)) preds = [] gt_list_valid = [] with torch.no_grad(): for data in test_loader: x, gt = data gt_list_valid.append(gt.to(device)) out = model(move_to_device(x, device)) if args.dir: out, _ = out preds.append(out) r_pred = torch.cat(preds, dim=0) if args.task == 'reg': preds = r_pred.cpu().numpy() elif args.task == 'cls': preds = torch.softmax(r_pred, dim=-1)[:, 1].cpu().numpy() gt_tensor = torch.cat(gt_list_valid, dim=0) gt_list_valid = gt_tensor.cpu().numpy() df[f'{i}'] = preds raw_preds.append(r_pred) if args.task == 'cls': preds_tensor = torch.softmax(torch.stack(raw_preds, 0).mean(0), dim=-1)[:, 1] elif args.task == 'reg': preds_tensor = torch.stack(raw_preds, 0).mean(0) df['fusion'] = preds_tensor.cpu().numpy() df['gt'] = gt_list_valid df.to_csv(f'{weight_dir}/preds_{dataset}.csv', index=False) return metrics(preds_tensor, gt_tensor, args.task) if __name__ == '__main__': if args.task == 'cls': df = pd.DataFrame(columns=['dataset', 'AUPRC', 'AUROC', 'F1', 'ACC']) elif args.task == 'reg': df = pd.DataFrame(columns=['dataset', 'MAE', 'RSE', 'PCC', 'KCC']) datasets = [ 'r2_case', # 'r2_case_' "test", # "mhb", # "nacl", # "125fbs", # "25fbs", ] for dataset in datasets: results = main(dataset) df.loc[len(df) + 1] = [dataset] + results df.to_csv(f'{weight_dir}/inference_results.csv', index=False) print(df)