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+gdb_41703,C1OC2CC3C=CC2C13,C1=CC2C3CC1C2CO3,DATA_SCHEMA_8-1e6db776b961bf8cf8996395661ee558_0.npy,3.34932,1.76951,1.74777,1.4049,77.29,-0.2242,0.0142,0.2384,878.7351,0.16413,-385.897952,-385.891945,-385.891001,-385.927869,26.569,-1917.960550703,-1931.078626348,-1941.747534366,-1787.4788392791 diff --git a/finetune/args.py b/finetune/args.py new file mode 100644 index 0000000000000000000000000000000000000000..40dd1297b7abf1d1316cfbc26c64fe9cd1fb36c2 --- /dev/null +++ b/finetune/args.py @@ -0,0 +1,40 @@ +import argparse + + +def get_parser(parser=None): + if parser is None: + parser = argparse.ArgumentParser() + + parser.add_argument("--data_root", type=str, required=False, default="") + parser.add_argument("--grid_path", type=str, required=False, default="") + + parser.add_argument( + "--lr_start", type=float, default=3 * 1e-4, help="Initial lr value" + ) + parser.add_argument( + "--max_epochs", type=int, required=False, default=1, help="max number of epochs" + ) + + parser.add_argument("--num_workers", type=int, default=0, required=False) + parser.add_argument("--dropout", type=float, default=0.1, required=False) + parser.add_argument("--n_batch", type=int, default=512, help="Batch size") + parser.add_argument("--dataset_name", type=str, required=False, default="sol") + parser.add_argument("--measure_name", type=str, required=False, default="measure") + parser.add_argument("--checkpoints_folder", type=str, required=True) + parser.add_argument("--model_path", type=str, default="./smi_ted/") + parser.add_argument("--ckpt_filename", type=str, default="smi_ted_Light_40.pt") + parser.add_argument("--restart_filename", type=str, default="") + parser.add_argument('--n_output', type=int, default=1) + parser.add_argument("--save_every_epoch", type=int, default=0) + parser.add_argument("--save_ckpt", type=int, default=1) + parser.add_argument("--start_seed", type=int, default=0) + parser.add_argument("--target_metric", type=str, default="rmse") + parser.add_argument("--loss_fn", type=str, default="mae") + + return parser + + +def parse_args(): + parser = get_parser() + args = parser.parse_args() + return args \ No newline at end of file diff --git a/finetune/dataset/__init__.py b/finetune/dataset/__init__.py new file mode 100644 index 0000000000000000000000000000000000000000..3572c605dec73850cb2a493ce6d0147af1e01223 --- /dev/null +++ b/finetune/dataset/__init__.py @@ -0,0 +1,7 @@ +# from dataset.breast_uka import BreastUKA +# from dataset.mrnet import MRNetDataset +# from dataset.brats import BRATSDataset +# from dataset.adni import ADNIDataset +# from dataset.duke import DUKEDataset +# from dataset.lidc import LIDCDataset +from dataset.default import GridDataset diff --git a/finetune/dataset/default.py b/finetune/dataset/default.py new file mode 100644 index 0000000000000000000000000000000000000000..c64ef73ac690c3f547b5173c5f61d2bea10988bf --- /dev/null +++ b/finetune/dataset/default.py @@ -0,0 +1,35 @@ +import os +import numpy as np +import torch +from torch.utils.data import Dataset +import torch.nn.functional as F +import torch.multiprocessing as mp + +class GridDataset(Dataset): + def __init__(self, dataset, target: str, root_dir: str, internal_resolution: int): + super().__init__() + self.dataset = dataset + self.target = target + self.root_dir = root_dir + self.internal_resolution = internal_resolution + + def __len__(self): + return len(self.dataset) + + def __getitem__(self, idx: int): + target = self.dataset.iloc[idx][self.target] + filename = self.dataset.iloc[idx]['3d_grid'] + try: + numpy_file = np.load(os.path.join(self.root_dir, filename)) + torch_np = torch.from_numpy(numpy_file) + torch_np = torch_np.unsqueeze(0).unsqueeze(0).float() # Convert to float and move to appropriate device + interpolated_data = F.interpolate(input=torch_np, size=(self.internal_resolution, self.internal_resolution, self.internal_resolution), mode='trilinear') + + # Apply tanh and log operations + # interpolated_data_tanh = torch.tanh(interpolated_data) + interpolated_data_log = torch.log(interpolated_data + 1).squeeze(0) # Adding 1 to avoid log(0) + + return interpolated_data_log, target + except Exception as e: + print(f"Error loading file '{filename}': {e}") + return None \ No newline at end of file diff --git a/finetune/finetune_regression.py b/finetune/finetune_regression.py new file mode 100644 index 0000000000000000000000000000000000000000..e8a58de930f7f65c11e49978561a9f017e917492 --- /dev/null +++ b/finetune/finetune_regression.py @@ -0,0 +1,92 @@ +# Deep learning +import torch +import torch.nn as nn +from torch import optim +from trainers import TrainerRegressor +from vq_gan_3d.model.vqgan_DDP import load_VQGAN +from utils import init_weights, RMSELoss + +# Parallel +from torch.distributed import init_process_group, destroy_process_group + +# Data +import pandas as pd +import numpy as np + +# Standard library +import math +import args +import os + + +def ddp_setup(): + init_process_group(backend="nccl") + torch.cuda.set_device(int(os.environ["LOCAL_RANK"])) + + +def main(config): + device = torch.device('cuda' if torch.cuda.is_available() else 'cpu') + ddp_setup() + + # load dataset + df_train = pd.read_csv(f"{config.data_root}/train.csv") + df_valid = pd.read_csv(f"{config.data_root}/valid.csv") + df_test = pd.read_csv(f"{config.data_root}/test.csv") + + # load model + model = load_VQGAN(folder=config.model_path, filename=config.ckpt_filename) + model.net.apply(init_weights) + print(model.net) + + # disable gradients to frozen parts + for param in model.decoder.parameters(): # decoder + param.requires_grad = False + for param in model.post_vq_conv.parameters(): # after codebook + param.requires_grad = False + for param in model.codebook.parameters(): # codebook + param.requires_grad = False + for param in model.image_discriminator.parameters(): # GAN discriminator + param.requires_grad = False + + if config.loss_fn == 'rmse': + loss_function = RMSELoss() + elif config.loss_fn == 'mae': + loss_function = nn.L1Loss() + + # init trainer + trainer = TrainerRegressor( + raw_data=(df_train, df_valid, df_test), + grids_path=config.grid_path, + dataset_name=config.dataset_name, + target=config.measure_name, + batch_size=config.n_batch, + hparams=config, + internal_resolution=model.config['model']['internal_resolution'], + target_metric=config.target_metric, + seed=config.start_seed, + num_workers=config.num_workers, + checkpoints_folder=config.checkpoints_folder, + restart_filename=config.restart_filename, + device=device, + save_every_epoch=bool(config.save_every_epoch), + save_ckpt=bool(config.save_ckpt) + ) + trainer.compile( + model=model, + optimizer=optim.AdamW( + list(model.encoder.parameters()) + +list(model.pre_vq_conv.parameters()) + +list(model.net.parameters()), + lr=config.lr_start, betas=(0.9, 0.999) + ), + loss_fn=loss_function + ) + trainer.fit(max_epochs=config.max_epochs) + trainer.evaluate() + destroy_process_group() + + +if __name__ == '__main__': + parser = args.get_parser() + config = parser.parse_args() + main(config) \ No newline at end of file diff --git a/finetune/run_finetune_qm9_alpha.sh b/finetune/run_finetune_qm9_alpha.sh new file mode 100644 index 0000000000000000000000000000000000000000..ad5db667baebf20f359d75cf8709ee5d692f0315 --- /dev/null +++ b/finetune/run_finetune_qm9_alpha.sh @@ -0,0 +1,24 @@ +#!/bin/bash +torchrun \ + --standalone \ + --nnodes=1 \ + --nproc_per_node=1 \ + finetune_regression.py \ + --n_batch 8 \ + --dropout 0.1 \ + --lr_start 3e-5 \ + --num_workers 16 \ + --max_epochs 100 \ + --model_path '../data/checkpoints/pretrained' \ + --ckpt_filename 'VQGAN_43.pt' \ + --data_root '../data/datasets/moleculenet/qm9' \ + --grid_path '/data_npy/qm9' \ + --dataset_name qm9 \ + --measure_name 'alpha' \ + --checkpoints_folder '../data/checkpoints/finetuned/qm9/alpha' \ + --loss_fn 'mae' \ + --target_metric 'mae' \ + --save_ckpt 1 \ + --start_seed 0 \ + --save_every_epoch 0 \ + --restart_filename '' \ \ No newline at end of file diff --git a/finetune/run_finetune_qm9_cv.sh b/finetune/run_finetune_qm9_cv.sh new file mode 100644 index 0000000000000000000000000000000000000000..959b95d51df8e73d47cb87617808f42ef30b4a92 --- /dev/null +++ b/finetune/run_finetune_qm9_cv.sh @@ -0,0 +1,24 @@ +#!/bin/bash +torchrun \ + --standalone \ + --nnodes=1 \ + --nproc_per_node=1 \ + finetune_regression.py \ + --n_batch 8 \ + --dropout 0.1 \ + --lr_start 3e-5 \ + --num_workers 16 \ + --max_epochs 100 \ + --model_path '../data/checkpoints/pretrained' \ + --ckpt_filename 'VQGAN_43.pt' \ + --data_root '../data/datasets/moleculenet/qm9' \ + --grid_path '/data_npy/qm9' \ + --dataset_name qm9 \ + --measure_name 'cv' \ + --checkpoints_folder '../data/checkpoints/finetuned/qm9/cv' \ + --loss_fn 'mae' \ + --target_metric 'mae' \ + --save_ckpt 1 \ + --start_seed 0 \ + --save_every_epoch 0 \ + --restart_filename '' \ \ No newline at end of file diff --git a/finetune/run_finetune_qm9_g298.sh b/finetune/run_finetune_qm9_g298.sh new file mode 100644 index 0000000000000000000000000000000000000000..0c6e28d8975dfdc7ee31db6be2c0ee6ffa26d48c --- /dev/null +++ b/finetune/run_finetune_qm9_g298.sh @@ -0,0 +1,24 @@ +#!/bin/bash +torchrun \ + --standalone \ + --nnodes=1 \ + --nproc_per_node=1 \ + finetune_regression.py \ + --n_batch 8 \ + --dropout 0.1 \ + --lr_start 3e-5 \ + --num_workers 16 \ + --max_epochs 100 \ + --model_path '../data/checkpoints/pretrained' \ + --ckpt_filename 'VQGAN_43.pt' \ + --data_root '../data/datasets/moleculenet/qm9' \ + --grid_path '/data_npy/qm9' \ + --dataset_name qm9 \ + --measure_name 'g298' \ + --checkpoints_folder '../data/checkpoints/finetuned/qm9/g298' \ + --loss_fn 'mae' \ + --target_metric 'mae' \ + --save_ckpt 1 \ + --start_seed 0 \ + --save_every_epoch 0 \ + --restart_filename '' \ \ No newline at end of file diff --git a/finetune/run_finetune_qm9_gap.sh b/finetune/run_finetune_qm9_gap.sh new file mode 100644 index 0000000000000000000000000000000000000000..621365560104a330ff86fff50633861eda8b8801 --- /dev/null +++ b/finetune/run_finetune_qm9_gap.sh @@ -0,0 +1,24 @@ +#!/bin/bash +torchrun \ + --standalone \ + --nnodes=1 \ + --nproc_per_node=1 \ + finetune_regression.py \ + --n_batch 8 \ + --dropout 0.1 \ + --lr_start 3e-5 \ + --num_workers 16 \ + --max_epochs 100 \ + --model_path '../data/checkpoints/pretrained' \ + --ckpt_filename 'VQGAN_43.pt' \ + --data_root '../data/datasets/moleculenet/qm9' \ + --grid_path '/data_npy/qm9' \ + --dataset_name qm9 \ + --measure_name 'gap' \ + --checkpoints_folder '../data/checkpoints/finetuned/qm9/gap' \ + --loss_fn 'mae' \ + --target_metric 'mae' \ + --save_ckpt 1 \ + --start_seed 0 \ + --save_every_epoch 0 \ + --restart_filename '' \ \ No newline at end of file diff --git a/finetune/run_finetune_qm9_h298.sh b/finetune/run_finetune_qm9_h298.sh new file mode 100644 index 0000000000000000000000000000000000000000..9471ce5abb73b8069f09ba85d935de176b488da6 --- /dev/null +++ b/finetune/run_finetune_qm9_h298.sh @@ -0,0 +1,24 @@ +#!/bin/bash +torchrun \ + --standalone \ + --nnodes=1 \ + --nproc_per_node=1 \ + finetune_regression.py \ + --n_batch 8 \ + --dropout 0.1 \ + --lr_start 3e-5 \ + --num_workers 16 \ + --max_epochs 100 \ + --model_path '../data/checkpoints/pretrained' \ + --ckpt_filename 'VQGAN_43.pt' \ + --data_root '../data/datasets/moleculenet/qm9' \ + --grid_path '/data_npy/qm9' \ + --dataset_name qm9 \ + --measure_name 'h298' \ + --checkpoints_folder '../data/checkpoints/finetuned/qm9/h298' \ + --loss_fn 'mae' \ + --target_metric 'mae' \ + --save_ckpt 1 \ + --start_seed 0 \ + --save_every_epoch 0 \ + --restart_filename '' \ \ No newline at end of file diff --git a/finetune/run_finetune_qm9_homo.sh b/finetune/run_finetune_qm9_homo.sh new file mode 100644 index 0000000000000000000000000000000000000000..5817d4c9cf78a2ebe643e0c1e92d4e7f7554c340 --- /dev/null +++ b/finetune/run_finetune_qm9_homo.sh @@ -0,0 +1,24 @@ +#!/bin/bash +torchrun \ + --standalone \ + --nnodes=1 \ + --nproc_per_node=1 \ + finetune_regression.py \ + --n_batch 8 \ + --dropout 0.1 \ + --lr_start 3e-5 \ + --num_workers 16 \ + --max_epochs 100 \ + --model_path '../data/checkpoints/pretrained' \ + --ckpt_filename 'VQGAN_43.pt' \ + --data_root '../data/datasets/moleculenet/qm9' \ + --grid_path '/data_npy/qm9' \ + --dataset_name qm9 \ + --measure_name 'homo' \ + --checkpoints_folder '../data/checkpoints/finetuned/qm9/homo' \ + --loss_fn 'mae' \ + --target_metric 'mae' \ + --save_ckpt 1 \ + --start_seed 0 \ + --save_every_epoch 0 \ + --restart_filename '' \ \ No newline at end of file diff --git a/finetune/run_finetune_qm9_lumo.sh b/finetune/run_finetune_qm9_lumo.sh new file mode 100644 index 0000000000000000000000000000000000000000..852a1cdfc2010406d0db80bb11e5ca9483365033 --- /dev/null +++ b/finetune/run_finetune_qm9_lumo.sh @@ -0,0 +1,24 @@ +#!/bin/bash +torchrun \ + --standalone \ + --nnodes=1 \ + --nproc_per_node=1 \ + finetune_regression.py \ + --n_batch 8 \ + --dropout 0.1 \ + --lr_start 3e-5 \ + --num_workers 16 \ + --max_epochs 100 \ + --model_path '../data/checkpoints/pretrained' \ + --ckpt_filename 'VQGAN_43.pt' \ + --data_root '../data/datasets/moleculenet/qm9' \ + --grid_path '/data_npy/qm9' \ + --dataset_name qm9 \ + --measure_name 'lumo' \ + --checkpoints_folder '../data/checkpoints/finetuned/qm9/lumo' \ + --loss_fn 'mae' \ + --target_metric 'mae' \ + --save_ckpt 1 \ + --start_seed 0 \ + --save_every_epoch 0 \ + --restart_filename '' \ \ No newline at end of file diff --git a/finetune/run_finetune_qm9_mu.sh b/finetune/run_finetune_qm9_mu.sh new file mode 100644 index 0000000000000000000000000000000000000000..a0c214cd338a30da04dc0ef8652f3ea067a168ff --- /dev/null +++ b/finetune/run_finetune_qm9_mu.sh @@ -0,0 +1,24 @@ +#!/bin/bash +torchrun \ + --standalone \ + --nnodes=1 \ + --nproc_per_node=1 \ + finetune_regression.py \ + --n_batch 8 \ + --dropout 0.1 \ + --lr_start 3e-5 \ + --num_workers 16 \ + --max_epochs 100 \ + --model_path '../data/checkpoints/pretrained' \ + --ckpt_filename 'VQGAN_43.pt' \ + --data_root '../data/datasets/moleculenet/qm9' \ + --grid_path '/data_npy/qm9' \ + --dataset_name qm9 \ + --measure_name 'mu' \ + --checkpoints_folder '../data/checkpoints/finetuned/qm9/mu' \ + --loss_fn 'mae' \ + --target_metric 'mae' \ + --save_ckpt 1 \ + --start_seed 0 \ + --save_every_epoch 0 \ + --restart_filename '' \ \ No newline at end of file diff --git a/finetune/run_finetune_qm9_r2.sh b/finetune/run_finetune_qm9_r2.sh new file mode 100644 index 0000000000000000000000000000000000000000..729943ff610a0e54f9fdfa4cc8271fe08dbffa16 --- /dev/null +++ b/finetune/run_finetune_qm9_r2.sh @@ -0,0 +1,24 @@ +#!/bin/bash +torchrun \ + --standalone \ + --nnodes=1 \ + --nproc_per_node=1 \ + finetune_regression.py \ + --n_batch 8 \ + --dropout 0.1 \ + --lr_start 3e-5 \ + --num_workers 16 \ + --max_epochs 100 \ + --model_path '../data/checkpoints/pretrained' \ + --ckpt_filename 'VQGAN_43.pt' \ + --data_root '../data/datasets/moleculenet/qm9' \ + --grid_path '/data_npy/qm9' \ + --dataset_name qm9 \ + --measure_name 'r2' \ + --checkpoints_folder '../data/checkpoints/finetuned/qm9/r2' \ + --loss_fn 'mae' \ + --target_metric 'mae' \ + --save_ckpt 1 \ + --start_seed 0 \ + --save_every_epoch 0 \ + --restart_filename '' \ \ No newline at end of file diff --git a/finetune/run_finetune_qm9_u0.sh b/finetune/run_finetune_qm9_u0.sh new file mode 100644 index 0000000000000000000000000000000000000000..3fb01b388978b15cb440a9cd0bdcedb5549a1fa7 --- /dev/null +++ b/finetune/run_finetune_qm9_u0.sh @@ -0,0 +1,24 @@ +#!/bin/bash +torchrun \ + --standalone \ + --nnodes=1 \ + --nproc_per_node=1 \ + finetune_regression.py \ + --n_batch 8 \ + --dropout 0.1 \ + --lr_start 3e-5 \ + --num_workers 16 \ + --max_epochs 100 \ + --model_path '../data/checkpoints/pretrained' \ + --ckpt_filename 'VQGAN_43.pt' \ + --data_root '../data/datasets/moleculenet/qm9' \ + --grid_path '/data_npy/qm9' \ + --dataset_name qm9 \ + --measure_name 'u0' \ + --checkpoints_folder '../data/checkpoints/finetuned/qm9/u0' \ + --loss_fn 'mae' \ + --target_metric 'mae' \ + --save_ckpt 1 \ + --start_seed 0 \ + --save_every_epoch 0 \ + --restart_filename '' \ \ No newline at end of file diff --git a/finetune/run_finetune_qm9_u298.sh b/finetune/run_finetune_qm9_u298.sh new file mode 100644 index 0000000000000000000000000000000000000000..c40b3dc8ac1ff72f4701d702f06c7181fe789a7b --- /dev/null +++ b/finetune/run_finetune_qm9_u298.sh @@ -0,0 +1,24 @@ +#!/bin/bash +torchrun \ + --standalone \ + --nnodes=1 \ + --nproc_per_node=1 \ + finetune_regression.py \ + --n_batch 8 \ + --dropout 0.1 \ + --lr_start 3e-5 \ + --num_workers 16 \ + --max_epochs 100 \ + --model_path '../data/checkpoints/pretrained' \ + --ckpt_filename 'VQGAN_43.pt' \ + --data_root '../data/datasets/moleculenet/qm9' \ + --grid_path '/data_npy/qm9' \ + --dataset_name qm9 \ + --measure_name 'u298' \ + --checkpoints_folder '../data/checkpoints/finetuned/qm9/u298' \ + --loss_fn 'mae' \ + --target_metric 'mae' \ + --save_ckpt 1 \ + --start_seed 0 \ + --save_every_epoch 0 \ + --restart_filename '' \ \ No newline at end of file diff --git a/finetune/run_finetune_qm9_zpve.sh b/finetune/run_finetune_qm9_zpve.sh new file mode 100644 index 0000000000000000000000000000000000000000..ff5ff97f305a2f18137e148e62a16c54ff32bf67 --- /dev/null +++ b/finetune/run_finetune_qm9_zpve.sh @@ -0,0 +1,24 @@ +#!/bin/bash +torchrun \ + --standalone \ + --nnodes=1 \ + --nproc_per_node=1 \ + finetune_regression.py \ + --n_batch 8 \ + --dropout 0.1 \ + --lr_start 3e-5 \ + --num_workers 16 \ + --max_epochs 100 \ + --model_path '../data/checkpoints/pretrained' \ + --ckpt_filename 'VQGAN_43.pt' \ + --data_root '../data/datasets/moleculenet/qm9' \ + --grid_path '/data_npy/qm9' \ + --dataset_name qm9 \ + --measure_name 'zpve' \ + --checkpoints_folder '../data/checkpoints/finetuned/qm9/zpve' \ + --loss_fn 'mae' \ + --target_metric 'mae' \ + --save_ckpt 1 \ + --start_seed 0 \ + --save_every_epoch 0 \ + --restart_filename '' \ \ No newline at end of file diff --git a/finetune/trainers.py b/finetune/trainers.py new file mode 100644 index 0000000000000000000000000000000000000000..1bece1d1f1217a7d95c5834deb206a9256891042 --- /dev/null +++ b/finetune/trainers.py @@ -0,0 +1,359 @@ +# Deep learning +import torch +import torch.nn as nn +import torch.nn.functional as F +import torch.backends.cudnn as cudnn +from torch.utils.data.distributed import DistributedSampler +from torch.nn.parallel import DistributedDataParallel as DDP +from torch.utils.data import DataLoader +from dataset.default import GridDataset +from utils import RMSELoss + +# Data +import pandas as pd +import numpy as np + +# Standard library +import random +import args +import os +import copy +import shutil +from tqdm import tqdm + +# Machine Learning +from sklearn.metrics import mean_absolute_error, r2_score, accuracy_score, roc_auc_score, roc_curve, auc, precision_recall_curve +from scipy import stats +from utils import RMSE, sensitivity, specificity + + +class Trainer: + + def __init__(self, raw_data, grids_path, dataset_name, target, batch_size, hparams, internal_resolution, + target_metric='rmse', seed=0, num_workers=0, checkpoints_folder='./checkpoints', restart_filename=None, save_every_epoch=False, save_ckpt=True, device='cpu'): + # data + self.df_train = raw_data[0] + self.df_valid = raw_data[1] + self.df_test = raw_data[2] + self.grids_path = grids_path + self.dataset_name = dataset_name + self.target = target + self.batch_size = batch_size + self.hparams = hparams + self.internal_resolution = internal_resolution + self.num_workers = num_workers + self._prepare_data() + + # config + self.target_metric = target_metric + self.seed = seed + self.checkpoints_folder = checkpoints_folder + self.restart_filename = restart_filename + self.start_epoch = 1 + self.save_every_epoch = save_every_epoch + self.save_ckpt = save_ckpt + self.best_vloss = float('inf') + self.last_filename = None + self._set_seed(seed) + + # multi-gpu + self.local_rank = int(os.environ["LOCAL_RANK"]) + self.global_rank = int(os.environ["RANK"]) + + def _prepare_data(self): + train_dataset = GridDataset( + dataset=self.df_train, + target=self.target, + root_dir=self.grids_path, + internal_resolution=self.internal_resolution, + ) + valid_dataset = GridDataset( + dataset=self.df_valid, + target=self.target, + root_dir=self.grids_path, + internal_resolution=self.internal_resolution, + ) + test_dataset = GridDataset( + dataset=self.df_test, + target=self.target, + root_dir=self.grids_path, + internal_resolution=self.internal_resolution, + ) + + # create dataloader + self.train_loader = DataLoader( + train_dataset, + batch_size=self.batch_size, + num_workers=self.num_workers, + sampler=DistributedSampler(train_dataset), + shuffle=False, + pin_memory=True + ) + self.valid_loader = DataLoader( + valid_dataset, + batch_size=self.batch_size, + num_workers=self.num_workers, + sampler=DistributedSampler(valid_dataset), + shuffle=False, + pin_memory=True + ) + self.test_loader = DataLoader( + test_dataset, + batch_size=self.batch_size, + num_workers=self.num_workers, + sampler=DistributedSampler(test_dataset), + shuffle=False, + pin_memory=True + ) + + def compile(self, model, optimizer, loss_fn): + self.model = model.to(self.local_rank) + self.optimizer = optimizer + self.loss_fn = loss_fn + self._print_configuration() + + if self.restart_filename: + self._load_checkpoint(self.restart_filename) + print('Checkpoint restored!') + + self.model = DDP(self.model, device_ids=[self.local_rank]) + + def fit(self, max_epochs=500): + for epoch in range(self.start_epoch, max_epochs+1): + print(f'\n=====Epoch [{epoch}/{max_epochs}]=====') + + # training + self.model.train() + self.train_loader.sampler.set_epoch(epoch) + train_loss = self._train_one_epoch() + + # validation + self.model.eval() + val_preds, val_loss, val_metrics = self._validate_one_epoch(self.valid_loader) + tst_preds, tst_loss, tst_metrics = self._validate_one_epoch(self.test_loader) + + if self.global_rank == 0: + for m in val_metrics.keys(): + print(f"[VALID] Evaluation {m.upper()}: {round(val_metrics[m], 4)}") + print('-'*64) + for m in tst_metrics.keys(): + print(f"[TEST] Evaluation {m.upper()}: {round(tst_metrics[m], 4)}") + + ############################### Save Finetune checkpoint ####################################### + if ((val_loss < self.best_vloss) or self.save_every_epoch) and self.save_ckpt and self.global_rank == 0: + # remove old checkpoint + if (self.last_filename != None) and (not self.save_every_epoch): + os.remove(os.path.join(self.checkpoints_folder, self.last_filename)) + + # filename + model_name = f'{str(self.model.module)}-Finetune' + self.last_filename = f"{model_name}_seed{self.seed}_{self.dataset_name}_epoch={epoch}_valloss={round(val_loss, 4)}.pt" + + # update best loss + self.best_vloss = val_loss + + # save checkpoint + print('Saving checkpoint...') + self._save_checkpoint(epoch, self.last_filename) + + def evaluate(self, verbose=True): + if verbose: + print("\n=====Test Evaluation=====") + + # set model evaluation mode + model_inf = copy.deepcopy(self.model) + model_inf.eval() + + # evaluate on test set + tst_preds, tst_loss, tst_metrics = self._validate_one_epoch(self.test_loader, model_inf) + + if verbose and self.global_rank == 0: + # show metrics + for m in tst_metrics.keys(): + print(f"[TEST] Evaluation {m.upper()}: {round(tst_metrics[m], 4)}") + + # save predictions + pd.DataFrame(tst_preds).to_csv( + os.path.join( + self.checkpoints_folder, + f'{self.dataset_name}_{self.target if isinstance(self.target, str) else self.target[0]}_predict_test_seed{self.seed}.csv' + ), + index=False + ) + + def _train_one_epoch(self): + raise NotImplementedError + + def _validate_one_epoch(self, data_loader, model=None): + raise NotImplementedError + + def _print_configuration(self): + print('----Finetune information----') + print('Dataset:\t', self.dataset_name) + print('Target:\t\t', self.target) + print('Batch size:\t', self.batch_size) + print('LR:\t\t', self._get_lr()) + print('Device:\t\t', self.local_rank) + print('Optimizer:\t', self.optimizer.__class__.__name__) + print('Loss function:\t', self.loss_fn.__class__.__name__) + print('Seed:\t\t', self.seed) + print('Train size:\t', self.df_train.shape[0]) + print('Valid size:\t', self.df_valid.shape[0]) + print('Test size:\t', self.df_test.shape[0]) + + def _load_checkpoint(self, filename): + ckpt_path = os.path.join(self.checkpoints_folder, filename) + ckpt_dict = torch.load(ckpt_path, map_location='cpu') + self.model.load_state_dict(ckpt_dict['MODEL_STATE']) + self.start_epoch = ckpt_dict['EPOCHS_RUN'] + 1 + self.best_vloss = ckpt_dict['finetune_info']['best_vloss'] + + def _save_checkpoint(self, current_epoch, filename): + if not os.path.exists(self.checkpoints_folder): + os.makedirs(self.checkpoints_folder) + + self.model.module.config['finetune'] = vars(self.hparams) + hparams = self.model.module.config + + ckpt_dict = { + 'MODEL_STATE': self.model.module.state_dict(), + 'EPOCHS_RUN': current_epoch, + 'hparams': hparams, + 'finetune_info': { + 'dataset': self.dataset_name, + 'target`': self.target, + 'batch_size': self.batch_size, + 'lr': self._get_lr(), + 'device': self.local_rank, + 'optim': self.optimizer.__class__.__name__, + 'loss_fn': self.loss_fn.__class__.__name__, + 'train_size': self.df_train.shape[0], + 'valid_size': self.df_valid.shape[0], + 'test_size': self.df_test.shape[0], + 'best_vloss': self.best_vloss, + }, + 'seed': self.seed, + } + + assert list(ckpt_dict.keys()) == ['MODEL_STATE', 'EPOCHS_RUN', 'hparams', 'finetune_info', 'seed'] + + torch.save(ckpt_dict, os.path.join(self.checkpoints_folder, filename)) + + def _set_seed(self, value): + random.seed(value) + torch.manual_seed(value) + np.random.seed(value) + if torch.cuda.is_available(): + torch.cuda.manual_seed(value) + torch.cuda.manual_seed_all(value) + cudnn.deterministic = True + cudnn.benchmark = False + + def _get_lr(self): + for param_group in self.optimizer.param_groups: + return param_group['lr'] + + +class TrainerRegressor(Trainer): + + def __init__(self, raw_data, grids_path, dataset_name, target, batch_size, hparams, internal_resolution, + target_metric='rmse', seed=0, num_workers=0, checkpoints_folder='./checkpoints', restart_filename=None, save_every_epoch=False, save_ckpt=True, device='cpu'): + super().__init__(raw_data, grids_path, dataset_name, target, batch_size, hparams, internal_resolution, + target_metric, seed, num_workers, checkpoints_folder, restart_filename, save_every_epoch, save_ckpt, device) + + def _train_one_epoch(self): + running_loss = 0.0 + + if self.global_rank == 0: + pbar = tqdm(total=len(self.train_loader)) + for idx, data in enumerate(self.train_loader): + # Every data instance is an input + label pair + grids, targets = data + targets = targets.to(self.local_rank) + grids = grids.to(self.local_rank) + + # zero the parameter gradients (otherwise they are accumulated) + self.optimizer.zero_grad() + + # Make predictions for this batch + embeddings = self.model.module.feature_extraction(grids) + outputs = self.model.module.net(embeddings).squeeze(1) + + # Compute the loss and its gradients + loss = self.loss_fn(outputs, targets) + loss.backward() + + # Adjust learning weights + self.optimizer.step() + + # print statistics + running_loss += loss.item() + + # progress bar + if self.global_rank == 0: + pbar.update(1) + pbar.set_description('[TRAINING]') + pbar.set_postfix(loss=running_loss/(idx+1)) + pbar.refresh() + if self.global_rank == 0: + pbar.close() + + return running_loss / len(self.train_loader) + + def _validate_one_epoch(self, data_loader, model=None): + data_targets = [] + data_preds = [] + running_loss = 0.0 + + model = self.model if model is None else model + + if self.global_rank == 0: + pbar = tqdm(total=len(data_loader)) + with torch.no_grad(): + for idx, data in enumerate(data_loader): + # Every data instance is an input + label pair + grids, targets = data + targets = targets.to(self.local_rank) + grids = grids.to(self.local_rank) + + # Make predictions for this batch + embeddings = model.module.feature_extraction(grids) + predictions = model.module.net(embeddings).squeeze(1) + + # Compute the loss + loss = self.loss_fn(predictions, targets) + + data_targets.append(targets.view(-1)) + data_preds.append(predictions.view(-1)) + + # print statistics + running_loss += loss.item() + + # progress bar + if self.global_rank == 0: + pbar.update(1) + pbar.set_description('[EVALUATION]') + pbar.set_postfix(loss=running_loss/(idx+1)) + pbar.refresh() + if self.global_rank == 0: + pbar.close() + + # Put together predictions and labels from batches + preds = torch.cat(data_preds, dim=0).cpu().numpy() + tgts = torch.cat(data_targets, dim=0).cpu().numpy() + + # Compute metrics + mae = mean_absolute_error(tgts, preds) + r2 = r2_score(tgts, preds) + rmse = RMSE(preds, tgts) + spearman = stats.spearmanr(tgts, preds).correlation # scipy 1.12.0 + + # Rearange metrics + metrics = { + 'mae': mae, + 'r2': r2, + 'rmse': rmse, + 'spearman': spearman, + } + + return preds, running_loss / len(data_loader), metrics \ No newline at end of file diff --git a/finetune/utils.py b/finetune/utils.py new file mode 100644 index 0000000000000000000000000000000000000000..5f3a20f11e6ca753d4698e745b3c05e390de72a1 --- /dev/null +++ b/finetune/utils.py @@ -0,0 +1,126 @@ +# Deep learning +import torch +import torch.nn as nn +from torch.utils.data import Dataset +from sklearn.metrics import confusion_matrix + +# Data +import pandas as pd +import numpy as np + +# Standard library +import os + +# Chemistry +from rdkit import Chem +from rdkit.Chem import PandasTools +from rdkit.Chem import Descriptors +PandasTools.RenderImagesInAllDataFrames(True) + + +def normalize_smiles(smi, canonical=True, isomeric=False): + try: + normalized = Chem.MolToSmiles( + Chem.MolFromSmiles(smi), canonical=canonical, isomericSmiles=isomeric + ) + except: + normalized = None + return normalized + + +class RMSELoss: + def __init__(self): + pass + + def __call__(self, yhat, y): + return torch.sqrt(torch.mean((yhat-y)**2)) + + +def RMSE(predictions, targets): + return np.sqrt(((predictions - targets) ** 2).mean()) + + +def sensitivity(y_true, y_pred): + tn, fp, fn, tp = confusion_matrix(y_true, y_pred).ravel() + return (tp/(tp+fn)) + + +def specificity(y_true, y_pred): + tn, fp, fn, tp = confusion_matrix(y_true, y_pred).ravel() + return (tn/(tn+fp)) + + +def init_weights(module): + if isinstance(module, (nn.Linear, nn.Embedding)): + module.weight.data.normal_(mean=0.0, std=0.02) + if isinstance(module, nn.Linear) and module.bias is not None: + module.bias.data.zero_() + elif isinstance(module, nn.LayerNorm): + module.bias.data.zero_() + module.weight.data.fill_(1.0) + + +def get_optim_groups(module, keep_decoder=False): + # setup optimizer + # separate out all parameters to those that will and won't experience regularizing weight decay + decay = set() + no_decay = set() + whitelist_weight_modules = (torch.nn.Linear,) + blacklist_weight_modules = (torch.nn.LayerNorm, torch.nn.Embedding) + for mn, m in module.named_modules(): + for pn, p in m.named_parameters(): + fpn = '%s.%s' % (mn, pn) if mn else pn # full param name + + if not keep_decoder and 'decoder' in fpn: # exclude decoder components + continue + + if pn.endswith('bias'): + # all biases will not be decayed + no_decay.add(fpn) + elif pn.endswith('weight') and isinstance(m, whitelist_weight_modules): + # weights of whitelist modules will be weight decayed + decay.add(fpn) + elif pn.endswith('weight') and isinstance(m, blacklist_weight_modules): + # weights of blacklist modules will NOT be weight decayed + no_decay.add(fpn) + + # validate that we considered every parameter + param_dict = {pn: p for pn, p in module.named_parameters()} + + # create the pytorch optimizer object + optim_groups = [ + {"params": [param_dict[pn] for pn in sorted(list(decay))], "weight_decay": 0.0}, + {"params": [param_dict[pn] for pn in sorted(list(no_decay))], "weight_decay": 0.0}, + ] + + return optim_groups + + +class CustomDataset(Dataset): + def __init__(self, dataset, target): + self.dataset = dataset + self.target = target + + def __len__(self): + return len(self.dataset) + + def __getitem__(self, idx): + smiles = self.dataset['canon_smiles'].iloc[idx] + labels = self.dataset[self.target].iloc[idx] + return smiles, labels + + +class CustomDatasetMultitask(Dataset): + def __init__(self, dataset, targets): + self.dataset = dataset + self.targets = targets + + def __len__(self): + return len(self.dataset) + + def __getitem__(self, idx): + smiles = self.dataset['canon_smiles'].iloc[idx] + labels = self.dataset[self.targets].iloc[idx].to_numpy() + mask = [0.0 if np.isnan(x) else 1.0 for x in labels] + labels = [0.0 if np.isnan(x) else x for x in labels] + return smiles, torch.tensor(labels, dtype=torch.float32), torch.tensor(mask) \ No newline at end of file diff --git a/images/3dgridvqgan_architecture.png b/images/3dgridvqgan_architecture.png new file mode 100644 index 0000000000000000000000000000000000000000..de8b05095f936b0324d57a38eb15591998169090 --- /dev/null +++ b/images/3dgridvqgan_architecture.png @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7ff246442abb10516e041e090acee9f0738323252438b908edc8c8424cbe4ba5 +size 730282 diff --git a/inference/run_embeddings_eval_xgboost.sh b/inference/run_embeddings_eval_xgboost.sh new file mode 100644 index 0000000000000000000000000000000000000000..3d08865934e6f3a9685666dffb252f9aab114d2b --- /dev/null +++ b/inference/run_embeddings_eval_xgboost.sh @@ -0,0 +1,2 @@ +#!/bin/bash +python -u ./scripts/evaluate_embeddings_xgboost.py --task zpve \ No newline at end of file diff --git a/inference/run_extract_embeddings.sh b/inference/run_extract_embeddings.sh new file mode 100644 index 0000000000000000000000000000000000000000..efbc1190adf782651b97836a51b326832aab22ac --- /dev/null +++ b/inference/run_extract_embeddings.sh @@ -0,0 +1,8 @@ +#!/bin/bash +python -u ./scripts/extract_embeddings.py \ + --dataset_path '../data/datasets/moleculenet/qm9.csv' \ + --save_dataset_path '../data/embeddings/qm9_embeddings.csv' \ + --ckpt_filename 'VQGAN_43.pt' \ + --data_dir '../data/sample_data_schema' \ + --batch_size 2 \ + --num_workers 0 \ \ No newline at end of file diff --git a/inference/run_image_eval.sh b/inference/run_image_eval.sh new file mode 100644 index 0000000000000000000000000000000000000000..6cb9f189470a820b943b1d2cf95a4a16ada0b3b2 --- /dev/null +++ b/inference/run_image_eval.sh @@ -0,0 +1,2 @@ +#!/bin/bash +python -u ./scripts/evaluate_image.py \ No newline at end of file diff --git a/inference/scripts/__init__.py b/inference/scripts/__init__.py new file mode 100644 index 0000000000000000000000000000000000000000..e69de29bb2d1d6434b8b29ae775ad8c2e48c5391 diff --git a/inference/scripts/evaluate_embeddings_xgboost.py b/inference/scripts/evaluate_embeddings_xgboost.py new file mode 100644 index 0000000000000000000000000000000000000000..7b67ec781b1be4558c5ba2e57b9dd32fd9d027d7 --- /dev/null +++ b/inference/scripts/evaluate_embeddings_xgboost.py @@ -0,0 +1,106 @@ +# Data +import pandas as pd +import numpy as np +import cupy as cp + +# Machine learning +import optuna +from sklearn.metrics import mean_absolute_error, r2_score, mean_squared_error +from scipy import stats +from xgboost import XGBRegressor + +# Standard library +import time +import argparse + + +def main(args): + print('Starting validation...') + measure_name = args.task + random_state = 0 + + # load data and embeddings + df_train = pd.read_csv(f'../inference/vqgan_embeddings_epoch=43_finetune_qm9_{measure_name}_train.csv') + df_valid = pd.read_csv(f'../inference/vqgan_embeddings_epoch=43_finetune_qm9_{measure_name}_valid.csv') + df_test = pd.read_csv(f'../inference/vqgan_embeddings_epoch=43_finetune_qm9_{measure_name}_test.csv') + print(measure_name) + print('Data loaded.') + + # get data + X_train = df_train.iloc[:, :2048] + X_valid = df_valid.iloc[:, :2048] + X_test = df_test.iloc[:, :2048] + y_train = df_train[measure_name] + y_valid = df_valid[measure_name] + y_test = df_test[measure_name] + + # put to GPU + X_train = cp.array(X_train) + X_valid = cp.array(X_valid) + X_test = cp.array(X_test) + y_train = cp.array(y_train) + y_valid = cp.array(y_valid) + y_test = cp.array(y_test) + + print('X_train:', X_train.shape) + print('y_train:', y_train.shape) + print('X_test:', X_test.shape) + print('y_test:', y_test.shape) + + def objective(trial): + optimal_params = { + 'objective': 'reg:squaredlogerror', + 'n_estimators': trial.suggest_int('n_estimators', 100, 3000), + 'max_depth': trial.suggest_int('max_depth', 3, 100), + 'learning_rate': trial.suggest_float('learning_rate', 0.001, 0.1), + 'subsample': trial.suggest_float('subsample', 0.1, 1.0), + 'colsample_bytree': trial.suggest_float('colsample_bytree', 0.1, 1.0), + 'gamma': trial.suggest_float('gamma', .0, 1.0), + 'min_child_weight': trial.suggest_float('min_child_weight', 1.0, 10.0), + 'random_state': random_state, + 'tree_method': 'gpu_hist', + 'gpu_id': 0 + } + # clf = XGBRegressor(**optimal_params, device='gpu', random_state=random_state) # xgboost >= 2.0 + clf = XGBRegressor(**optimal_params) # xgboost < 2.0 + clf.fit(X_train, y_train) + y_pred = clf.predict(X_valid) + mae = mean_absolute_error(y_valid.get(), y_pred) + return mae + + # optimize XGBoost + print('Optimization...') + study = optuna.create_study(direction='minimize', sampler=optuna.samplers.TPESampler(seed=random_state)) + study.optimize(objective, n_trials=500) + best_params = study.best_params + print(best_params) + + # train final XGBoost + print('Training XGBoost...') + tic = time.time() + # xgb_predict = XGBRegressor(**best_params, device='gpu') + xgb_predict = XGBRegressor(**best_params, tree_method='gpu_hist', gpu_id=0, random_state=random_state) + xgb_predict.fit(X_train, y_train) + toc = time.time() + print('ETA:', toc-tic) + + # get XGBoost predictions + y_pred = xgb_predict.predict(X_test) + y_test = y_test.get() + + # calculate metrics + mae = mean_absolute_error(y_test, y_pred) + r2 = r2_score(y_test, y_pred) + rmse = mean_squared_error(y_test, y_pred, squared=False) + spearman = stats.spearmanr(y_test, y_pred).correlation + print(f'MAE: {mae:.4f}') + print(f'R2: {r2:.4f}') + print(f'RMSE: {rmse:.4f}') + print(f'Spearman: {spearman:.4f}') + + +if __name__ == '__main__': + parser = argparse.ArgumentParser() + parser.add_argument('--task', type=str, required=True) + args = parser.parse_args() + main(args) \ No newline at end of file diff --git a/inference/scripts/evaluate_image.py b/inference/scripts/evaluate_image.py new file mode 100644 index 0000000000000000000000000000000000000000..67e5b96fb832d33a50f15bb00645adfe04a40017 --- /dev/null +++ b/inference/scripts/evaluate_image.py @@ -0,0 +1,82 @@ +import sys +sys.path.append('./') + +import os +import pandas as pd +import numpy as np + +import torch +from torch.utils.data import DataLoader +from vq_gan_3d.model.vqgan_DDP import load_VQGAN, VQGAN +from vq_gan_3d.metrics import ImageMetrics +from dataset.default import DEFAULTDataset +from tqdm import tqdm + +DEVICE = torch.device('cuda' if torch.cuda.is_available() else 'cpu') + +def infer_epoch_from_filename(filename): + try: + epoch = int(filename.split('_')[-1].split('.')[0]) + except: + epoch = None + return epoch + + +def main(): + # settings + model_folder = './checkpoints' + model_filename = 'VQGAN_43.pt' + data_folder = '../data/sample_data_schema' + save_results_folder = './results' + epoch = infer_epoch_from_filename(model_filename) + print(model_filename) + if not os.path.exists(save_results_folder): + os.mkdir(save_results_folder) + if epoch is None: + raise Exception("Cannot find the epoch number from filename. Please, provide an epoch manually.") + + # load model + vqgan = load_VQGAN(folder=model_folder, filename=model_filename).to(DEVICE) + vqgan.eval() + + # load data + eval_dataset = DEFAULTDataset( + root_dir=data_folder, + internal_resolution=vqgan.config['model']['internal_resolution'] + ) + dataloader = DataLoader( + eval_dataset, + shuffle=False, + batch_size=1, + pin_memory=True + ) + + # decoder quantative evaluation + print('Starting evaluation...') + dfs = [] + for idx, data in enumerate(tqdm(dataloader)): + x = data['data'].to(DEVICE) + with torch.no_grad(): + print(f'{idx}/{len(dataloader)}') + # forward + encds = vqgan.encode(x) + x_recon = vqgan.decode(encds) + + torch.cuda.empty_cache() + + # image metrics + eval_metrics = ImageMetrics(x.squeeze(), x_recon.squeeze(), device=DEVICE) + metrics_dict = eval_metrics.get_metrics() + metrics_dict = {k: [v] for k, v in metrics_dict.items()} + dfs.append(pd.DataFrame(metrics_dict)) + + torch.cuda.empty_cache() + + # save results + df = pd.concat(dfs, axis=0) + df.to_csv(os.path.join(save_results_folder, f'./vqgan_image_evaluation_epoch={epoch}.csv'), index=False) + print(df.mean()) + + +if __name__ == '__main__': + main() \ No newline at end of file diff --git a/inference/scripts/extract_embeddings.py b/inference/scripts/extract_embeddings.py new file mode 100644 index 0000000000000000000000000000000000000000..b72a26e636f074945cf228b6f964c9ae7c5125e3 --- /dev/null +++ b/inference/scripts/extract_embeddings.py @@ -0,0 +1,69 @@ +import sys +sys.path.append('./') + +import pandas as pd +import numpy as np + +import argparse +import torch +from torch.utils.data import DataLoader +from vq_gan_3d import load_VQGAN, get_single_device, VQGANDataset +from tqdm import tqdm + +DEVICE = get_single_device(cpu=False) + + +def extract_embeddings(vqgan, dataloader): + with torch.no_grad(): + batch_embds = [vqgan.feature_extraction(x.to(DEVICE)) for x in tqdm(dataloader)] + batch_embds = torch.cat(batch_embds, dim=0) + return batch_embds + + +def main(args): + # load model + vqgan = load_VQGAN( + folder='../data/checkpoints/pretrained', + ckpt_filename=args.ckpt_filename + ).eval().to(DEVICE) + + # load data + df = pd.read_csv(args.dataset_path) + dataloader = DataLoader( + VQGANDataset( + args.data_dir, + df['3d_grid'].to_list(), + vqgan.config['model']['internal_resolution'] + ), + batch_size=args.batch_size, + num_workers=args.num_workers, + shuffle=False, + pin_memory=False, + ) + + # debug + print('VQGAN model and data loaded!') + print('\tCheckpoint:', args.ckpt_filename) + print('\tDataset size:', df.shape) + + # extract vqgan embeddings + embeddings = extract_embeddings(vqgan, dataloader).cpu().numpy() + + # concat embeddings with dataset + df_embeddings = pd.DataFrame(embeddings) + df_full = pd.concat([df, df_embeddings], axis=1) + + # save to disk + df_full.to_csv(args.save_dataset_path, index=False) + + +if __name__ == '__main__': + parser = argparse.ArgumentParser() + parser.add_argument('--dataset_path', type=str, required=True) + parser.add_argument('--save_dataset_path', type=str, required=True) + parser.add_argument('--ckpt_filename', type=str, default='VQGAN_43.pt', required=False) + parser.add_argument('--data_dir', type=str, default='/scratch/vyukio/npy_datasets/qm9_npy/', required=False) + parser.add_argument('--batch_size', type=int, default=1, required=False) + parser.add_argument('--num_workers', type=int, default=0, required=False) + args = parser.parse_args() + main(args) \ No newline at end of file diff --git a/inference/vq_gan_3d/__init__.py b/inference/vq_gan_3d/__init__.py new file mode 100644 index 0000000000000000000000000000000000000000..67e95e0cf385885bf2d9bf904ef56bb9b03f0890 --- /dev/null +++ b/inference/vq_gan_3d/__init__.py @@ -0,0 +1,5 @@ +from vq_gan_3d.model import VQGAN, load_VQGAN +from vq_gan_3d.model import Codebook +from vq_gan_3d.model import LPIPS +from vq_gan_3d.dataset import VQGANDataset +from vq_gan_3d.utils import get_single_device \ No newline at end of file diff --git a/inference/vq_gan_3d/dataset/__init__.py b/inference/vq_gan_3d/dataset/__init__.py new file mode 100644 index 0000000000000000000000000000000000000000..70403ad3ff71682ed7493ce0b2207736140f6fbc --- /dev/null +++ b/inference/vq_gan_3d/dataset/__init__.py @@ -0,0 +1,7 @@ +# from dataset.breast_uka import BreastUKA +# from dataset.mrnet import MRNetDataset +# from dataset.brats import BRATSDataset +# from dataset.adni import ADNIDataset +# from dataset.duke import DUKEDataset +# from dataset.lidc import LIDCDataset +from vq_gan_3d.dataset.default import VQGANDataset diff --git a/inference/vq_gan_3d/dataset/default.py b/inference/vq_gan_3d/dataset/default.py new file mode 100644 index 0000000000000000000000000000000000000000..3427b5aa54f93bee90f0beeb5d6dcb48c21922d7 --- /dev/null +++ b/inference/vq_gan_3d/dataset/default.py @@ -0,0 +1,34 @@ +import os +import numpy as np +import torch +from torch.utils.data import Dataset +import torch.nn.functional as F +import torch.multiprocessing as mp + + +class VQGANDataset(Dataset): + def __init__(self, root_dir: str, file_paths: str, internal_resolution: int): + super().__init__() + self.root_dir = root_dir + self.file_paths = file_paths + self.internal_resolution = internal_resolution + + def __len__(self): + return len(self.file_paths) + + def __getitem__(self, idx: int): + filename = os.path.join(self.root_dir, self.file_paths[idx]) + try: + numpy_file = np.load(filename) + torch_np = torch.from_numpy(numpy_file) + torch_np = torch_np.unsqueeze(0).unsqueeze(0).float() # Convert to float and move to appropriate device + interpolated_data = F.interpolate(input=torch_np, size=(self.internal_resolution, self.internal_resolution, self.internal_resolution), mode='trilinear') + + # Apply tanh and log operations + interpolated_data_tanh = torch.tanh(interpolated_data) + interpolated_data_log = torch.log(interpolated_data + 1).squeeze(0) # Adding 1 to avoid log(0) + + return interpolated_data_log + except Exception as e: + print(f"Error loading file '{filename}': {e}") + return None \ No newline at end of file diff --git a/inference/vq_gan_3d/metrics.py b/inference/vq_gan_3d/metrics.py new file mode 100644 index 0000000000000000000000000000000000000000..0632efce2777313b304859b46019eb4364677a74 --- /dev/null +++ b/inference/vq_gan_3d/metrics.py @@ -0,0 +1,159 @@ +import torch +import torch.nn.functional as F + +import os +import sys +import math +import lpips as lpips_metric +import piq +import numpy as np +from numpy import cov +from numpy import trace +from numpy import iscomplexobj +from numpy.random import random +from scipy.linalg import sqrtm +from skimage.metrics import structural_similarity as ssim +from skimage.metrics import peak_signal_noise_ratio +from tqdm import tqdm + +import warnings +warnings.filterwarnings("ignore") + + +def blockPrint(): + sys.stdout = open(os.devnull, 'w') + + +def enablePrint(): + sys.stdout = sys.__stdout__ + + +def normalize_tensor(outmap): + flattened_outmap = outmap.view(outmap.shape[0], -1, 1, 1) # Use 1's to preserve the number of dimensions for broadcasting later, as explained + outmap_min, _ = torch.min(flattened_outmap, dim=1, keepdim=True) + outmap_max, _ = torch.max(flattened_outmap, dim=1, keepdim=True) + outmap = (outmap - outmap_min) / (outmap_max - outmap_min) + return outmap + + +class ImageMetrics: + + def __init__(self, grid_true, grid_pred, device='cpu'): + self.grid_true = grid_true.to(device) # [N, H, W] + self.grid_pred = grid_pred.to(device) # [N, H, W] + self.num_sequence = grid_true.shape[0] + self.loss_fn_vgg = lpips_metric.LPIPS(net='vgg', verbose=False).to(device) # closer to "traditional" perceptual loss, when used for optimization + self.device = device + + def ssim(self): + """Structured Similarity Index Metric""" + a = normalize_tensor(self.grid_true.unsqueeze(0)) + b = normalize_tensor(self.grid_pred.unsqueeze(0)) + ssim = piq.ssim(a, b, data_range=1., reduction='none').squeeze().item() + return ssim + + def mssim(self): + """Mean Structured Similarity Index Metric""" + mssim = 0 + for idx in range(self.num_sequence): + max_value = max([self.grid_true[idx].max(), self.grid_pred[idx].max()]) + min_value = min([self.grid_true[idx].min(), self.grid_pred[idx].min()]) + data_range = abs(max_value - min_value) + + a = self.grid_true[idx].detach().cpu().numpy() + b = self.grid_pred[idx].detach().cpu().numpy() + + mssim += ssim(a, b, data_range=data_range.item()) + return mssim / self.num_sequence + + def multiscale_ssim(self): + """Multi-Scale SSIM""" + a = normalize_tensor(self.grid_true.unsqueeze(0)) + b = normalize_tensor(self.grid_pred.unsqueeze(0)) + ms_ssim_index = piq.multi_scale_ssim(a, b, data_range=1., kernel_size=7).item() + return ms_ssim_index + + def psnr(self): + """Peak Signal-to-Noise Ratio""" + psnr = 0 + for idx in range(self.num_sequence): + max_value = max([self.grid_true[idx].max(), self.grid_pred[idx].max()]) + min_value = min([self.grid_true[idx].min(), self.grid_pred[idx].min()]) + data_range = abs(max_value - min_value) + + a = self.grid_true[idx].detach().cpu().numpy() + b = self.grid_pred[idx].detach().cpu().numpy() + + psnr += peak_signal_noise_ratio(a, b, data_range=data_range.item()) + return psnr / self.num_sequence + + def _calculate_fid(self, img1, img2): + img1 = img1.detach().cpu().numpy() + img2 = img2.detach().cpu().numpy() + + # calculate mean and covariance statistics + mu1, sigma1 = img1.mean(axis=0), cov(img1, rowvar=False) + mu2, sigma2 = img2.mean(axis=0), cov(img2, rowvar=False) + # calculate sum squared difference between means + ssdiff = np.sum((mu1 - mu2)**2.0) + # calculate sqrt of product between cov + covmean = sqrtm(sigma1.dot(sigma2)) + # check and correct imaginary numbers from sqrt + if iscomplexobj(covmean): + covmean = covmean.real + # calculate score + fid = ssdiff + trace(sigma1 + sigma2 - 2.0 * covmean) + return fid + + def fid(self): + """Frechet Inception Distance""" + fid = 0 + for idx in range(self.num_sequence): + fid += self._calculate_fid(self.grid_true[idx], self.grid_pred[idx]) + return fid / self.num_sequence + + def _calculate_lpips(self, img1, img2): + img1 = (2 * img1 / img1.max() - 1) # normalize between -1 to 1 + img2 = (2 * img2 / img2.max() - 1) # normalize between -1 to 1 + perceptual_loss = self.loss_fn_vgg(img1, img2).squeeze() + return perceptual_loss.item() + + def lpips(self): + """Learned Perceptual Image Patch Similarity""" + perceptual_loss = 0 + for idx in range(self.num_sequence): + perceptual_loss += self._calculate_lpips(self.grid_true[idx], self.grid_pred[idx]) + return perceptual_loss / self.num_sequence + + def reconstruction(self): + return F.l1_loss(self.grid_true, self.grid_pred).item() + + def IS(self): + """Inception Score""" + is_score = 0 + for idx in range(self.num_sequence): + is_score += piq.IS(distance='l1')(self.grid_true[idx], self.grid_pred[idx]) + return (is_score / self.num_sequence).item() + + def kid(self): + """Kernel Inception Distance""" + kid_score = 0 + for idx in range(self.num_sequence): + kid_score += piq.KID()(self.grid_true[idx], self.grid_pred[idx]) + return (kid_score / self.num_sequence).item() + + def get_metrics(self): + blockPrint() + metrics = dict( + SSIM=self.ssim(), + MSSIM=self.mssim(), + MS_SSIM=self.multiscale_ssim(), + PSNR=self.psnr(), + IS=self.IS(), + FID=self.fid(), + KID=self.kid(), + LPIPS=self.lpips(), + Reconstruction=self.reconstruction(), + ) + enablePrint() + return metrics \ No newline at end of file diff --git a/inference/vq_gan_3d/model/__init__.py b/inference/vq_gan_3d/model/__init__.py new file mode 100644 index 0000000000000000000000000000000000000000..be375549f6a55d90f644e3b69e27a0b89e28436f --- /dev/null +++ b/inference/vq_gan_3d/model/__init__.py @@ -0,0 +1,3 @@ +from vq_gan_3d.model.vqgan import VQGAN, load_VQGAN +from vq_gan_3d.model.codebook import Codebook +from vq_gan_3d.model.lpips import LPIPS diff --git a/inference/vq_gan_3d/model/cache/vgg.pth b/inference/vq_gan_3d/model/cache/vgg.pth new file mode 100644 index 0000000000000000000000000000000000000000..f57dcf5cc764d61c8a460365847fb2137ff0a62d --- /dev/null +++ b/inference/vq_gan_3d/model/cache/vgg.pth @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a78928a0af1e5f0fcb1f3b9e8f8c3a2a5a3de244d830ad5c1feddc79b8432868 +size 7289 diff --git a/inference/vq_gan_3d/model/codebook.py b/inference/vq_gan_3d/model/codebook.py new file mode 100644 index 0000000000000000000000000000000000000000..725ced8a628f9c69737a861f5b445275010207fa --- /dev/null +++ b/inference/vq_gan_3d/model/codebook.py @@ -0,0 +1,107 @@ +import numpy as np + +import torch +import torch.nn as nn +import torch.nn.functional as F +import torch.distributed as dist + +from vq_gan_3d.utils import shift_dim + + +class Codebook(nn.Module): + def __init__(self, n_codes, embedding_dim, no_random_restart=False, restart_thres=1.0): + super().__init__() + self.register_buffer('embeddings', torch.randn(n_codes, embedding_dim)) + self.register_buffer('N', torch.zeros(n_codes)) + self.register_buffer('z_avg', self.embeddings.data.clone()) + + self.n_codes = n_codes + self.embedding_dim = embedding_dim + self._need_init = True + self.no_random_restart = no_random_restart + self.restart_thres = restart_thres + + def _tile(self, x): + d, ew = x.shape + if d < self.n_codes: + n_repeats = (self.n_codes + d - 1) // d + std = 0.01 / np.sqrt(ew) + x = x.repeat(n_repeats, 1) + x = x + torch.randn_like(x) * std + return x + + def _init_embeddings(self, z): + # z: [b, c, t, h, w] + self._need_init = False + flat_inputs = shift_dim(z, 1, -1).flatten(end_dim=-2) + y = self._tile(flat_inputs) + + d = y.shape[0] + _k_rand = y[torch.randperm(y.shape[0])][:self.n_codes] + if dist.is_initialized(): + dist.broadcast(_k_rand, 0) + self.embeddings.data.copy_(_k_rand) + self.z_avg.data.copy_(_k_rand) + self.N.data.copy_(torch.ones(self.n_codes)) + + def forward(self, z): + # z: [b, c, t, h, w] + if self._need_init and self.training: + self._init_embeddings(z) + flat_inputs = shift_dim(z, 1, -1).flatten(end_dim=-2) # [bthw, c] + distances = (flat_inputs ** 2).sum(dim=1, keepdim=True) \ + - 2 * flat_inputs @ self.embeddings.t() \ + + (self.embeddings.t() ** 2).sum(dim=0, keepdim=True) # [bthw, c] + + encoding_indices = torch.argmin(distances, dim=1) + encode_onehot = F.one_hot(encoding_indices, self.n_codes).type_as( + flat_inputs) # [bthw, ncode] + encoding_indices = encoding_indices.view( + z.shape[0], *z.shape[2:]) # [b, t, h, w, ncode] + + embeddings = F.embedding( + encoding_indices, self.embeddings) # [b, t, h, w, c] + embeddings = shift_dim(embeddings, -1, 1) # [b, c, t, h, w] + + commitment_loss = 0.25 * F.mse_loss(z, embeddings.detach()) + + # EMA codebook update + if self.training: + n_total = encode_onehot.sum(dim=0) + encode_sum = flat_inputs.t() @ encode_onehot + if dist.is_initialized(): + dist.all_reduce(n_total) + dist.all_reduce(encode_sum) + + self.N.data.mul_(0.99).add_(n_total, alpha=0.01) + self.z_avg.data.mul_(0.99).add_(encode_sum.t(), alpha=0.01) + + n = self.N.sum() + weights = (self.N + 1e-7) / (n + self.n_codes * 1e-7) * n + encode_normalized = self.z_avg / weights.unsqueeze(1) + self.embeddings.data.copy_(encode_normalized) + + y = self._tile(flat_inputs) + _k_rand = y[torch.randperm(y.shape[0])][:self.n_codes] + if dist.is_initialized(): + dist.broadcast(_k_rand, 0) + + if not self.no_random_restart: + usage = (self.N.view(self.n_codes, 1) + >= self.restart_thres).float() + self.embeddings.data.mul_(usage).add_(_k_rand * (1 - usage)) + + embeddings_st = (embeddings - z).detach() + z + embeddings_st_exp = torch.exp(embeddings_st) + + + avg_probs = torch.mean(encode_onehot, dim=0) + perplexity = torch.exp(-torch.sum(avg_probs * + torch.log(avg_probs + 1e-10))) + + return dict(embeddings=embeddings_st, encodings=encoding_indices, + commitment_loss=commitment_loss, perplexity=perplexity) + + def dictionary_lookup(self, encodings): + embeddings = F.embedding(encodings, self.embeddings) + return embeddings diff --git a/inference/vq_gan_3d/model/lpips.py b/inference/vq_gan_3d/model/lpips.py new file mode 100644 index 0000000000000000000000000000000000000000..8e0849e069c530ba2d142c48cf012c9f307892c1 --- /dev/null +++ b/inference/vq_gan_3d/model/lpips.py @@ -0,0 +1,181 @@ +"""Adapted from https://github.com/SongweiGe/TATS""" + +"""Stripped version of https://github.com/richzhang/PerceptualSimilarity/tree/master/models""" + + +from collections import namedtuple +from torchvision import models +import torch.nn as nn +import torch +from tqdm import tqdm +import requests +import os +import hashlib +URL_MAP = { + "vgg_lpips": "https://heibox.uni-heidelberg.de/f/607503859c864bc1b30b/?dl=1" +} + +CKPT_MAP = { + "vgg_lpips": "vgg.pth" +} + +MD5_MAP = { + "vgg_lpips": "d507d7349b931f0638a25a48a722f98a" +} + + +def download(url, local_path, chunk_size=1024): + os.makedirs(os.path.split(local_path)[0], exist_ok=True) + with requests.get(url, stream=True) as r: + total_size = int(r.headers.get("content-length", 0)) + with tqdm(total=total_size, unit="B", unit_scale=True) as pbar: + with open(local_path, "wb") as f: + for data in r.iter_content(chunk_size=chunk_size): + if data: + f.write(data) + pbar.update(chunk_size) + + +def md5_hash(path): + with open(path, "rb") as f: + content = f.read() + return hashlib.md5(content).hexdigest() + + +def get_ckpt_path(name, root, check=False): + assert name in URL_MAP + path = os.path.join(root, CKPT_MAP[name]) + if not os.path.exists(path) or (check and not md5_hash(path) == MD5_MAP[name]): + print("Downloading {} model from {} to {}".format( + name, URL_MAP[name], path)) + download(URL_MAP[name], path) + md5 = md5_hash(path) + assert md5 == MD5_MAP[name], md5 + return path + + +class LPIPS(nn.Module): + # Learned perceptual metric + def __init__(self, use_dropout=True): + super().__init__() + self.scaling_layer = ScalingLayer() + self.chns = [64, 128, 256, 512, 512] # vg16 features + self.net = vgg16(pretrained=False, requires_grad=True) # enabled grad + self.lin0 = NetLinLayer(self.chns[0], use_dropout=use_dropout) + self.lin1 = NetLinLayer(self.chns[1], use_dropout=use_dropout) + self.lin2 = NetLinLayer(self.chns[2], use_dropout=use_dropout) + self.lin3 = NetLinLayer(self.chns[3], use_dropout=use_dropout) + self.lin4 = NetLinLayer(self.chns[4], use_dropout=use_dropout) + self.load_from_pretrained() + # for param in self.parameters(): + # param.requires_grad = False + + def load_from_pretrained(self, name="vgg_lpips"): + ckpt = get_ckpt_path(name, os.path.join( + os.path.dirname(os.path.abspath(__file__)), "cache")) + self.load_state_dict(torch.load( + ckpt, map_location=torch.device("cpu")), strict=False) + print("loaded pretrained LPIPS loss from {}".format(ckpt)) + + @classmethod + def from_pretrained(cls, name="vgg_lpips"): + if name != "vgg_lpips": + raise NotImplementedError + model = cls() + ckpt = get_ckpt_path(name, os.path.join( + os.path.dirname(os.path.abspath(__file__)), "cache")) + model.load_state_dict(torch.load( + ckpt, map_location=torch.device("cpu")), strict=False) + return model + + def forward(self, input, target): + in0_input, in1_input = (self.scaling_layer( + input), self.scaling_layer(target)) + outs0, outs1 = self.net(in0_input), self.net(in1_input) + feats0, feats1, diffs = {}, {}, {} + lins = [self.lin0, self.lin1, self.lin2, self.lin3, self.lin4] + for kk in range(len(self.chns)): + feats0[kk], feats1[kk] = normalize_tensor( + outs0[kk]), normalize_tensor(outs1[kk]) + diffs[kk] = (feats0[kk] - feats1[kk]) ** 2 + + res = [spatial_average(lins[kk].model(diffs[kk]), keepdim=True) + for kk in range(len(self.chns))] + val = res[0] + for l in range(1, len(self.chns)): + val += res[l] + return val + + +class ScalingLayer(nn.Module): + def __init__(self): + super(ScalingLayer, self).__init__() + self.register_buffer('shift', torch.Tensor( + [-.030, -.088, -.188])[None, :, None, None]) + self.register_buffer('scale', torch.Tensor( + [.458, .448, .450])[None, :, None, None]) + + def forward(self, inp): + return (inp - self.shift) / self.scale + + +class NetLinLayer(nn.Module): + """ A single linear layer which does a 1x1 conv """ + + def __init__(self, chn_in, chn_out=1, use_dropout=False): + super(NetLinLayer, self).__init__() + layers = [nn.Dropout(), ] if (use_dropout) else [] + layers += [nn.Conv2d(chn_in, chn_out, 1, stride=1, + padding=0, bias=False), ] + self.model = nn.Sequential(*layers) + + +class vgg16(torch.nn.Module): + def __init__(self, requires_grad=False, pretrained=True): + super(vgg16, self).__init__() + vgg_pretrained_features = models.vgg16(pretrained=pretrained).features + self.slice1 = torch.nn.Sequential() + self.slice2 = torch.nn.Sequential() + self.slice3 = torch.nn.Sequential() + self.slice4 = torch.nn.Sequential() + self.slice5 = torch.nn.Sequential() + self.N_slices = 5 + for x in range(4): + self.slice1.add_module(str(x), vgg_pretrained_features[x]) + for x in range(4, 9): + self.slice2.add_module(str(x), vgg_pretrained_features[x]) + for x in range(9, 16): + self.slice3.add_module(str(x), vgg_pretrained_features[x]) + for x in range(16, 23): + self.slice4.add_module(str(x), vgg_pretrained_features[x]) + for x in range(23, 30): + self.slice5.add_module(str(x), vgg_pretrained_features[x]) + if not requires_grad: + for param in self.parameters(): + param.requires_grad = False + + def forward(self, X): + h = self.slice1(X) + h_relu1_2 = h + h = self.slice2(h) + h_relu2_2 = h + h = self.slice3(h) + h_relu3_3 = h + h = self.slice4(h) + h_relu4_3 = h + h = self.slice5(h) + h_relu5_3 = h + vgg_outputs = namedtuple( + "VggOutputs", ['relu1_2', 'relu2_2', 'relu3_3', 'relu4_3', 'relu5_3']) + out = vgg_outputs(h_relu1_2, h_relu2_2, + h_relu3_3, h_relu4_3, h_relu5_3) + return out + + +def normalize_tensor(x, eps=1e-10): + norm_factor = torch.sqrt(torch.sum(x**2, dim=1, keepdim=True)) + return x/(norm_factor+eps) + + +def spatial_average(x, keepdim=True): + return x.mean([2, 3], keepdim=keepdim) diff --git a/inference/vq_gan_3d/model/vqgan.py b/inference/vq_gan_3d/model/vqgan.py new file mode 100644 index 0000000000000000000000000000000000000000..5e94f2538d3cd91339b9be3235b831a6cb8c6531 --- /dev/null +++ b/inference/vq_gan_3d/model/vqgan.py @@ -0,0 +1,565 @@ +"""Adapted from https://github.com/SongweiGe/TATS""" +# Copyright (c) Meta Platforms, Inc. All Rights Reserved + +import math +import argparse +import numpy as np +import pickle as pkl +import random +import gc +import os +import torch +import torch.nn as nn +import torch.nn.functional as F +import torch.backends.cudnn as cudnn +import torch.distributed as dist + +from vq_gan_3d.utils import shift_dim, adopt_weight, comp_getattr +from vq_gan_3d.model.lpips import LPIPS +from vq_gan_3d.model.codebook import Codebook + + +def silu(x): + return x*torch.sigmoid(x) + + +class SiLU(nn.Module): + def __init__(self): + super(SiLU, self).__init__() + + def forward(self, x): + return silu(x) + + +def hinge_d_loss(logits_real, logits_fake): + loss_real = torch.mean(F.relu(1. - logits_real)) + loss_fake = torch.mean(F.relu(1. + logits_fake)) + d_loss = 0.5 * (loss_real + loss_fake) + return d_loss + + +def vanilla_d_loss(logits_real, logits_fake): + d_loss = 0.5 * ( + torch.mean(torch.nn.functional.softplus(-logits_real)) + + torch.mean(torch.nn.functional.softplus(logits_fake))) + return d_loss + + +class MeanPooling(nn.Module): + def __init__(self, kernel_size=16): + super(MeanPooling, self).__init__() + # Define a 3D average pooling layer + self.pool = nn.AvgPool3d(kernel_size=kernel_size) + + def forward(self, x): + # Apply average pooling + x = self.pool(x) + # Flatten the tensor to a single dimension per batch element + x = x.view(x.size(0), -1) + return x + + +class VQGAN(nn.Module): + def __init__(self): + super().__init__() + + self._set_seed(0) + self.embedding_dim = 256 + self.n_codes = 16384 + + self.encoder = Encoder(16, [4,4,4], 1, 'group', 'replicate', 32) + self.decoder = Decoder(16, [4,4,4], 1, 'group', 32) + self.enc_out_ch = self.encoder.out_channels + self.pre_vq_conv = SamePadConv3d(self.enc_out_ch, 256, 1, padding_type='replicate') + self.post_vq_conv = SamePadConv3d(256, self.enc_out_ch, 1) + + self.codebook = Codebook(16384, 256, no_random_restart=False, restart_thres=False) + + self.pooling = MeanPooling(kernel_size=16) + + self.gan_feat_weight = 4 + # TODO: Changed batchnorm from sync to normal + self.image_discriminator = NLayerDiscriminator(1, 64, 3, norm_layer=nn.BatchNorm2d) + + self.disc_loss = hinge_d_loss + self.perceptual_model = LPIPS() + self.image_gan_weight = 1 + self.perceptual_weight = 4 + self.l1_weight = 4 + + def encode(self, x, include_embeddings=False, quantize=True): + h = self.pre_vq_conv(self.encoder(x)) + if quantize: + vq_output = self.codebook(h) + if include_embeddings: + return vq_output['embeddings'], vq_output['encodings'] + else: + return vq_output['encodings'] + return h + + def decode(self, latent, quantize=False): + if quantize: + vq_output = self.codebook(latent) + latent = vq_output['encodings'] + h = F.embedding(latent, self.codebook.embeddings) + h = self.post_vq_conv(shift_dim(h, -1, 1)) + return self.decoder(h) + + def feature_extraction(self, x): + """Extract embeddings given a grid.""" + h = self.encode(x, include_embeddings=False, quantize=False) + return self.pooling(h.permute(0, 2, 3, 4, 1)) + + def forward(self, global_step, x, optimizer_idx=None, log_image=False, gpu_id=0): + B, C, T, H, W = x.shape + + z = self.pre_vq_conv(self.encoder(x)) + vq_output = self.codebook(z, gpu_id) + + #vq_output['embeddings'] = torch.exp(vq_output['embeddings']) + x_recon = self.decoder(self.post_vq_conv(vq_output['embeddings'])) + + recon_loss = (F.l1_loss(x_recon, x) * self.l1_weight) + + # Selects one random 2D image from each 3D Image + frame_idx = torch.randint(0, T, [B]).to(gpu_id) + frame_idx_selected = frame_idx.reshape(-1, + 1, 1, 1, 1).repeat(1, C, 1, H, W) + frames = torch.gather(x, 2, frame_idx_selected).squeeze(2) + frames_recon = torch.gather(x_recon, 2, frame_idx_selected).squeeze(2) + + if log_image: + return frames, frames_recon, x, x_recon + + if optimizer_idx == 0: + # Autoencoder - train the "generator" + + # Perceptual loss + perceptual_loss = 0 + if self.perceptual_weight > 0: + perceptual_loss = self.perceptual_model( + frames, frames_recon).mean() * self.perceptual_weight + # perceptual_loss = .123 + + # Discriminator loss (turned on after a certain epoch) + logits_image_fake, pred_image_fake = self.image_discriminator( + frames_recon) + g_image_loss = -torch.mean(logits_image_fake) + g_loss = self.image_gan_weight*g_image_loss + disc_factor = adopt_weight( + global_step, threshold=self.cfg.model.discriminator_iter_start) + aeloss = disc_factor * g_loss + + # GAN feature matching loss - tune features such that we get the same prediction result on the discriminator + image_gan_feat_loss = 0 + feat_weights = 4.0 / (3 + 1) + if self.image_gan_weight > 0: + logits_image_real, pred_image_real = self.image_discriminator( + frames) + for i in range(len(pred_image_fake)-1): + image_gan_feat_loss += feat_weights * \ + F.l1_loss(pred_image_fake[i], pred_image_real[i].detach( + )) * (self.image_gan_weight > 0) + + gan_feat_loss = disc_factor * self.gan_feat_weight * \ + (image_gan_feat_loss) + + return recon_loss, x_recon, vq_output, aeloss, perceptual_loss, gan_feat_loss, (g_image_loss, image_gan_feat_loss, vq_output['commitment_loss'], vq_output['perplexity']) + + if optimizer_idx == 1: + # Train discriminator + logits_image_real, _ = self.image_discriminator(frames.detach()) + + logits_image_fake, _ = self.image_discriminator( + frames_recon.detach()) + + d_image_loss = self.disc_loss(logits_image_real, logits_image_fake) + disc_factor = adopt_weight( + global_step, threshold=self.cfg.model.discriminator_iter_start) + discloss = disc_factor * \ + (self.image_gan_weight*d_image_loss) + + return discloss + + perceptual_loss = self.perceptual_model( + frames, frames_recon) * self.perceptual_weight + return recon_loss, x_recon, vq_output, perceptual_loss + + def load_checkpoint(self, ckpt_path): + # load checkpoint file + ckpt_dict = torch.load(ckpt_path, map_location='cpu', weights_only=False) + + # load hyparameters + self.config = ckpt_dict['hparams']['_content'] + self.embedding_dim = self.config['model']['embedding_dim'] + self.n_codes = self.config['model']['n_codes'] + + # instantiate modules + self.encoder = Encoder( + self.config['model']['n_hiddens'], + self.config['model']['downsample'], + self.config['dataset']['image_channels'], + self.config['model']['norm_type'], + self.config['model']['padding_type'], + self.config['model']['num_groups'], + ) + self.decoder = Decoder( + self.config['model']['n_hiddens'], + self.config['model']['downsample'], + self.config['dataset']['image_channels'], + self.config['model']['norm_type'], + self.config['model']['num_groups'] + ) + self.enc_out_ch = self.encoder.out_channels + self.pre_vq_conv = SamePadConv3d(self.enc_out_ch, self.embedding_dim, 1, padding_type=self.config['model']['padding_type']) + self.post_vq_conv = SamePadConv3d(self.embedding_dim, self.enc_out_ch, 1) + self.codebook = Codebook( + self.n_codes, + self.embedding_dim, + no_random_restart=self.config['model']['no_random_restart'], + restart_thres=False + ) + self.gan_feat_weight = self.config['model']['gan_feat_weight'] + # TODO: Changed batchnorm from sync to normal + self.image_discriminator = NLayerDiscriminator( + self.config['dataset']['image_channels'], + self.config['model']['disc_channels'], + self.config['model']['disc_layers'], + norm_layer=nn.BatchNorm2d + ) + self.disc_loss = hinge_d_loss + self.perceptual_model = LPIPS() + self.image_gan_weight = self.config['model']['gan_feat_weight'] + self.perceptual_weight = self.config['model']['perceptual_weight'] + self.l1_weight = self.config['model']['l1_weight'] + + # restore model weights + self.load_state_dict(ckpt_dict["MODEL_STATE"], strict=True) + + # load RNG states each time the model and states are loaded from checkpoint + if 'rng' in self.config: + rng = self.config['rng'] + for key, value in rng.items(): + if key =='torch_state': + torch.set_rng_state(value.cpu()) + elif key =='cuda_state': + torch.cuda.set_rng_state(value.cpu()) + elif key =='numpy_state': + np.random.set_state(value) + elif key =='python_state': + random.setstate(value) + else: + print('unrecognized state') + + def log_images(self, batch, **kwargs): + log = dict() + x = batch['data'] + x = x.to(self.device) + frames, frames_rec, _, _ = self(x, log_image=True) + log["inputs"] = frames + log["reconstructions"] = frames_rec + #log['mean_org'] = batch['mean_org'] + #log['std_org'] = batch['std_org'] + return log + + def _set_seed(self, value): + print('Random Seed:', value) + random.seed(value) + torch.manual_seed(value) + torch.cuda.manual_seed(value) + torch.cuda.manual_seed_all(value) + np.random.seed(value) + cudnn.deterministic = True + cudnn.benchmark = True + cudnn.enabled = True + + +def Normalize(in_channels, norm_type='group', num_groups=32): + assert norm_type in ['group', 'batch'] + if norm_type == 'group': + # TODO Changed num_groups from 32 to 8 + return torch.nn.GroupNorm(num_groups=num_groups, num_channels=in_channels, eps=1e-6, affine=True) + elif norm_type == 'batch': + return torch.nn.SyncBatchNorm(in_channels) + + +class Encoder(nn.Module): + def __init__(self, n_hiddens = 16, downsample = [2,2,2] , image_channel=64, norm_type='group', padding_type='replicate', num_groups=32): + super().__init__() + n_times_downsample = np.array([int(math.log2(d)) for d in downsample]) + self.conv_blocks = nn.ModuleList() + max_ds = n_times_downsample.max() + + self.conv_first = SamePadConv3d( + image_channel, n_hiddens, kernel_size=3, padding_type=padding_type) + + for i in range(max_ds): + block = nn.Module() + in_channels = n_hiddens * 2**i + out_channels = n_hiddens * 2**(i+1) + stride = tuple([2 if d > 0 else 1 for d in n_times_downsample]) + block.down = SamePadConv3d( + in_channels, out_channels, 4, stride=stride, padding_type=padding_type) + block.res = ResBlock( + out_channels, out_channels, norm_type=norm_type, num_groups=num_groups) + self.conv_blocks.append(block) + n_times_downsample -= 1 + + self.final_block = nn.Sequential( + Normalize(out_channels, norm_type, num_groups=num_groups), + SiLU() + ) + + self.out_channels = out_channels + + def forward(self, x): + h = self.conv_first(x) + for block in self.conv_blocks: + h = block.down(h) + h = block.res(h) + h = self.final_block(h) + return h + + +class Decoder(nn.Module): + def __init__(self, n_hiddens = 16, upsample= [4,4,4], image_channel=1, norm_type='group', num_groups=1): + super().__init__() + + n_times_upsample = np.array([int(math.log2(d)) for d in upsample]) + print('n_times_upsample :', n_times_upsample) + max_us = n_times_upsample.max() + print('max_us :', max_us) + + + in_channels = n_hiddens*2**max_us + self.final_block = nn.Sequential( + Normalize(in_channels, norm_type, num_groups=num_groups), + SiLU() + ) + + self.conv_blocks = nn.ModuleList() + for i in range(max_us): + block = nn.Module() + in_channels = in_channels if i == 0 else n_hiddens*2**(max_us-i+1) + out_channels = n_hiddens*2**(max_us-i) + us = tuple([2 if d > 0 else 1 for d in n_times_upsample]) + block.up = SamePadConvTranspose3d( + in_channels, out_channels, 4, stride=us) + block.res1 = ResBlock( + out_channels, out_channels, norm_type=norm_type, num_groups=num_groups) + block.res2 = ResBlock( + out_channels, out_channels, norm_type=norm_type, num_groups=num_groups) + self.conv_blocks.append(block) + n_times_upsample -= 1 + + self.conv_last = SamePadConv3d( + out_channels, image_channel, kernel_size=3) + + + def forward(self, x): + h = self.final_block(x) + for i, block in enumerate(self.conv_blocks): + h = block.up(h) + h = block.res1(h) + h = block.res2(h) + h = self.conv_last(h) + return h + + +class ResBlock(nn.Module): + def __init__(self, in_channels, out_channels=None, conv_shortcut=False, dropout=0.0, norm_type='group', padding_type='replicate', num_groups=32): + super().__init__() + self.in_channels = in_channels + out_channels = in_channels if out_channels is None else out_channels + self.out_channels = out_channels + self.use_conv_shortcut = conv_shortcut + + self.norm1 = Normalize(in_channels, norm_type, num_groups=num_groups) + self.conv1 = SamePadConv3d( + in_channels, out_channels, kernel_size=3, padding_type=padding_type) + self.dropout = torch.nn.Dropout(dropout) + self.norm2 = Normalize(in_channels, norm_type, num_groups=num_groups) + self.conv2 = SamePadConv3d( + out_channels, out_channels, kernel_size=3, padding_type=padding_type) + if self.in_channels != self.out_channels: + self.conv_shortcut = SamePadConv3d( + in_channels, out_channels, kernel_size=3, padding_type=padding_type) + + def forward(self, x): + h = x + h = self.norm1(h) + h = silu(h) + h = self.conv1(h) + h = self.norm2(h) + h = silu(h) + h = self.conv2(h) + + if self.in_channels != self.out_channels: + x = self.conv_shortcut(x) + + return x+h + + +# Does not support dilation +class SamePadConv3d(nn.Module): + def __init__(self, in_channels, out_channels, kernel_size, stride=1, bias=True, padding_type='replicate'): + super().__init__() + if isinstance(kernel_size, int): + kernel_size = (kernel_size,) * 3 + if isinstance(stride, int): + stride = (stride,) * 3 + + # assumes that the input shape is divisible by stride + total_pad = tuple([k - s for k, s in zip(kernel_size, stride)]) + pad_input = [] + for p in total_pad[::-1]: # reverse since F.pad starts from last dim + pad_input.append((p // 2 + p % 2, p // 2)) + pad_input = sum(pad_input, tuple()) + self.pad_input = pad_input + self.padding_type = padding_type + + self.conv = nn.Conv3d(in_channels, out_channels, kernel_size, + stride=stride, padding=0, bias=bias) + + def forward(self, x): + return self.conv(F.pad(x, self.pad_input, mode=self.padding_type)) + + +class SamePadConvTranspose3d(nn.Module): + def __init__(self, in_channels, out_channels, kernel_size, stride=1, bias=True, padding_type='replicate'): + super().__init__() + if isinstance(kernel_size, int): + kernel_size = (kernel_size,) * 3 + if isinstance(stride, int): + stride = (stride,) * 3 + + total_pad = tuple([k - s for k, s in zip(kernel_size, stride)]) + pad_input = [] + for p in total_pad[::-1]: # reverse since F.pad starts from last dim + pad_input.append((p // 2 + p % 2, p // 2)) + pad_input = sum(pad_input, tuple()) + self.pad_input = pad_input + self.padding_type = padding_type + + self.convt = nn.ConvTranspose3d(in_channels, out_channels, kernel_size, + stride=stride, bias=bias, + padding=tuple([k - 1 for k in kernel_size])) + + def forward(self, x): + return self.convt(F.pad(x, self.pad_input, mode=self.padding_type)) + + +class NLayerDiscriminator(nn.Module): + def __init__(self, input_nc, ndf=64, n_layers=3, norm_layer=nn.SyncBatchNorm, use_sigmoid=False, getIntermFeat=True): + # def __init__(self, input_nc, ndf=64, n_layers=3, norm_layer=nn.BatchNorm2d, use_sigmoid=False, getIntermFeat=True): + super(NLayerDiscriminator, self).__init__() + self.getIntermFeat = getIntermFeat + self.n_layers = n_layers + + kw = 4 + padw = int(np.ceil((kw-1.0)/2)) + sequence = [[nn.Conv2d(input_nc, ndf, kernel_size=kw, + stride=2, padding=padw), nn.LeakyReLU(0.2, True)]] + + nf = ndf + for n in range(1, n_layers): + nf_prev = nf + nf = min(nf * 2, 512) + sequence += [[ + nn.Conv2d(nf_prev, nf, kernel_size=kw, stride=2, padding=padw), + norm_layer(nf), nn.LeakyReLU(0.2, True) + ]] + + nf_prev = nf + nf = min(nf * 2, 512) + sequence += [[ + nn.Conv2d(nf_prev, nf, kernel_size=kw, stride=1, padding=padw), + norm_layer(nf), + nn.LeakyReLU(0.2, True) + ]] + + sequence += [[nn.Conv2d(nf, 1, kernel_size=kw, + stride=1, padding=padw)]] + + if use_sigmoid: + sequence += [[nn.Sigmoid()]] + + if getIntermFeat: + for n in range(len(sequence)): + setattr(self, 'model'+str(n), nn.Sequential(*sequence[n])) + else: + sequence_stream = [] + for n in range(len(sequence)): + sequence_stream += sequence[n] + self.model = nn.Sequential(*sequence_stream) + + def forward(self, input): + if self.getIntermFeat: + res = [input] + for n in range(self.n_layers+2): + model = getattr(self, 'model'+str(n)) + res.append(model(res[-1])) + return res[-1], res[1:] + else: + return self.model(input), _ + + +class NLayerDiscriminator3D(nn.Module): + def __init__(self, input_nc, ndf=64, n_layers=3, norm_layer=nn.SyncBatchNorm, use_sigmoid=False, getIntermFeat=True): + super(NLayerDiscriminator3D, self).__init__() + self.getIntermFeat = getIntermFeat + self.n_layers = n_layers + + kw = 4 + padw = int(np.ceil((kw-1.0)/2)) + sequence = [[nn.Conv3d(input_nc, ndf, kernel_size=kw, + stride=2, padding=padw), nn.LeakyReLU(0.2, True)]] + + nf = ndf + for n in range(1, n_layers): + nf_prev = nf + nf = min(nf * 2, 512) + sequence += [[ + nn.Conv3d(nf_prev, nf, kernel_size=kw, stride=2, padding=padw), + norm_layer(nf), nn.LeakyReLU(0.2, True) + ]] + + nf_prev = nf + nf = min(nf * 2, 512) + sequence += [[ + nn.Conv3d(nf_prev, nf, kernel_size=kw, stride=1, padding=padw), + norm_layer(nf), + nn.LeakyReLU(0.2, True) + ]] + + sequence += [[nn.Conv3d(nf, 1, kernel_size=kw, + stride=1, padding=padw)]] + + if use_sigmoid: + sequence += [[nn.Sigmoid()]] + + if getIntermFeat: + for n in range(len(sequence)): + setattr(self, 'model'+str(n), nn.Sequential(*sequence[n])) + else: + sequence_stream = [] + for n in range(len(sequence)): + sequence_stream += sequence[n] + self.model = nn.Sequential(*sequence_stream) + + def forward(self, input): + if self.getIntermFeat: + res = [input] + for n in range(self.n_layers+2): + model = getattr(self, 'model'+str(n)) + res.append(model(res[-1])) + return res[-1], res[1:] + else: + return self.model(input), _ + + +def load_VQGAN(folder="../data/checkpoints/pretrained", ckpt_filename="VQGAN_43.pt"): + model = VQGAN() + model.load_checkpoint(os.path.join(folder, ckpt_filename)) + model.eval() + return model \ No newline at end of file diff --git a/inference/vq_gan_3d/utils.py b/inference/vq_gan_3d/utils.py new file mode 100644 index 0000000000000000000000000000000000000000..f687b698ae3b84e62b84f91ca33848c3090f3ab8 --- /dev/null +++ b/inference/vq_gan_3d/utils.py @@ -0,0 +1,165 @@ +""" Adapted from https://github.com/SongweiGe/TATS""" +# Copyright (c) Meta Platforms, Inc. All Rights Reserved + +import warnings +import torch +import imageio + +import math +import numpy as np + +import sys +import pdb as pdb_original +# import SimpleITK as sitk +import logging + +import imageio.core.util +logging.getLogger("imageio_ffmpeg").setLevel(logging.ERROR) + + +def get_single_device(cpu=True): + if cpu: + return torch.device('cpu') + elif torch.cuda.is_available(): + return torch.device('cuda') + elif torch.xpu.is_available(): + return torch.device('xpu') + elif torch.mps.is_available(): + return torch.device('mps') + return None + + +class ForkedPdb(pdb_original.Pdb): + """A Pdb subclass that may be used + from a forked multiprocessing child + + """ + + def interaction(self, *args, **kwargs): + _stdin = sys.stdin + try: + sys.stdin = open('/dev/stdin') + pdb_original.Pdb.interaction(self, *args, **kwargs) + finally: + sys.stdin = _stdin + + +# Shifts src_tf dim to dest dim +# i.e. shift_dim(x, 1, -1) would be (b, c, t, h, w) -> (b, t, h, w, c) +def shift_dim(x, src_dim=-1, dest_dim=-1, make_contiguous=True): + n_dims = len(x.shape) + if src_dim < 0: + src_dim = n_dims + src_dim + if dest_dim < 0: + dest_dim = n_dims + dest_dim + + assert 0 <= src_dim < n_dims and 0 <= dest_dim < n_dims + + dims = list(range(n_dims)) + del dims[src_dim] + + permutation = [] + ctr = 0 + for i in range(n_dims): + if i == dest_dim: + permutation.append(src_dim) + else: + permutation.append(dims[ctr]) + ctr += 1 + x = x.permute(permutation) + if make_contiguous: + x = x.contiguous() + return x + + +# reshapes tensor start from dim i (inclusive) +# to dim j (exclusive) to the desired shape +# e.g. if x.shape = (b, thw, c) then +# view_range(x, 1, 2, (t, h, w)) returns +# x of shape (b, t, h, w, c) +def view_range(x, i, j, shape): + shape = tuple(shape) + + n_dims = len(x.shape) + if i < 0: + i = n_dims + i + + if j is None: + j = n_dims + elif j < 0: + j = n_dims + j + + assert 0 <= i < j <= n_dims + + x_shape = x.shape + target_shape = x_shape[:i] + shape + x_shape[j:] + return x.view(target_shape) + + +def accuracy(output, target, topk=(1,)): + """Computes the accuracy over the k top predictions for the specified values of k""" + with torch.no_grad(): + maxk = max(topk) + batch_size = target.size(0) + + _, pred = output.topk(maxk, 1, True, True) + pred = pred.t() + correct = pred.eq(target.reshape(1, -1).expand_as(pred)) + + res = [] + for k in topk: + correct_k = correct[:k].reshape(-1).float().sum(0, keepdim=True) + res.append(correct_k.mul_(100.0 / batch_size)) + return res + + +def tensor_slice(x, begin, size): + assert all([b >= 0 for b in begin]) + size = [l - b if s == -1 else s + for s, b, l in zip(size, begin, x.shape)] + assert all([s >= 0 for s in size]) + + slices = [slice(b, b + s) for b, s in zip(begin, size)] + return x[slices] + + +def adopt_weight(global_step, threshold=0, value=0.): + weight = 1 + if global_step < threshold: + weight = value + return weight + +def comp_getattr(args, attr_name, default=None): + if hasattr(args, attr_name): + return getattr(args, attr_name) + else: + return default + + +def visualize_tensors(t, name=None, nest=0): + if name is not None: + print(name, "current nest: ", nest) + print("type: ", type(t)) + if 'dict' in str(type(t)): + print(t.keys()) + for k in t.keys(): + if t[k] is None: + print(k, "None") + else: + if 'Tensor' in str(type(t[k])): + print(k, t[k].shape) + elif 'dict' in str(type(t[k])): + print(k, 'dict') + visualize_tensors(t[k], name, nest + 1) + elif 'list' in str(type(t[k])): + print(k, len(t[k])) + visualize_tensors(t[k], name, nest + 1) + elif 'list' in str(type(t)): + print("list length: ", len(t)) + for t2 in t: + visualize_tensors(t2, name, nest + 1) + elif 'Tensor' in str(type(t)): + print(t.shape) + else: + print(t) + return "" diff --git a/requirements.txt b/requirements.txt new file mode 100644 index 0000000000000000000000000000000000000000..c6ac119c0d7c381bb183868f23d95042ddc4214b --- /dev/null +++ b/requirements.txt @@ -0,0 +1,13 @@ +torch>=2.0.0 +pandas==2.2.3 +numpy==1.26.4 +scikit-learn>=1.5.0 +rdkit>=2024.3.5 +imageio==2.34.1 +hydra-core==1.3.2 +omegaconf==2.3.0 +pdbpp==0.10.2 +torchvision==0.18.0 +tqdm==4.66.4 +requests>=2.32.0 +lpips==0.1.4 diff --git a/training/config/base_cfg.yaml b/training/config/base_cfg.yaml new file mode 100644 index 0000000000000000000000000000000000000000..3e069a9fbbc2ef24b4565d9b5ca0c1000da1c384 --- /dev/null +++ b/training/config/base_cfg.yaml @@ -0,0 +1,3 @@ +defaults: + - dataset: ??? + - model: ??? \ No newline at end of file diff --git a/training/config/dataset/default.yaml b/training/config/dataset/default.yaml new file mode 100644 index 0000000000000000000000000000000000000000..f7bbd28c427282cb3805a612c0e36ffa240f458b --- /dev/null +++ b/training/config/dataset/default.yaml @@ -0,0 +1,3 @@ +name: DEFAULT +root_dir: ./ChargeDensity_NII/ +image_channels: 1 \ No newline at end of file diff --git a/training/config/model/vq_gan_3d.yaml b/training/config/model/vq_gan_3d.yaml new file mode 100644 index 0000000000000000000000000000000000000000..3a333649495ae8f01d35235917acd2f0dbf97d93 --- /dev/null +++ b/training/config/model/vq_gan_3d.yaml @@ -0,0 +1,37 @@ +seed: 1234 +batch_size: 1 +num_workers: 16 + +gpus: 2 +accumulate_grad_batches: 1 +default_root_dir: /dccstor/kcsys/edusoares/DiffusionChemFN/ +default_root_dir_postfix: '' +resume_from_checkpoint: +save_checkpoint_path: +max_steps: -1 +max_epochs: 50 +precision: 16 +gradient_clip_val: 1.0 + + +embedding_dim: 256 +n_codes: 2048 +n_hiddens: 240 +lr: 3e-4 +downsample: [4, 4, 4] +disc_channels: 64 +disc_layers: 3 +discriminator_iter_start: 50000 +disc_loss_type: hinge +image_gan_weight: 1.0 +l1_weight: 4.0 +gan_feat_weight: 0.0 +perceptual_weight: 0.0 +i3d_feat: False +restart_thres: 1.0 +no_random_restart: False +norm_type: group +padding_type: replicate +num_groups: 32 +internal_resolution: 128 +checkpoint_every: 10000 \ No newline at end of file diff --git a/training/dataset/__init__.py b/training/dataset/__init__.py new file mode 100644 index 0000000000000000000000000000000000000000..3bb5f49dc611db14a60677df3ca261f660787e09 --- /dev/null +++ b/training/dataset/__init__.py @@ -0,0 +1,7 @@ +# from dataset.breast_uka import BreastUKA +# from dataset.mrnet import MRNetDataset +# from dataset.brats import BRATSDataset +# from dataset.adni import ADNIDataset +# from dataset.duke import DUKEDataset +# from dataset.lidc import LIDCDataset +from dataset.default import DEFAULTDataset diff --git a/training/dataset/default.py b/training/dataset/default.py new file mode 100644 index 0000000000000000000000000000000000000000..dc960b3e9acb5cf91378e28eff66aea3ea6efcc1 --- /dev/null +++ b/training/dataset/default.py @@ -0,0 +1,42 @@ +import os +import numpy as np +import torch +from torch.utils.data import Dataset +import torch.nn.functional as F +import torch.multiprocessing as mp + +class DEFAULTDataset(Dataset): + def __init__(self, root_dir: str, internal_resolution: int): + super().__init__() + self.root_dir = root_dir + self.internal_resolution = internal_resolution + self.file_paths = self.get_data_files() + + def get_data_files(self): + if not os.path.exists(self.root_dir): + raise FileNotFoundError(f"Directory '{self.root_dir}' does not exist.") + + npy_file_names = os.listdir(self.root_dir) + folder_names = [os.path.join(self.root_dir, npy_file_name) + for npy_file_name in npy_file_names if npy_file_name.endswith('.npy')] + return folder_names + + def __len__(self): + return len(self.file_paths) + + def __getitem__(self, idx: int): + filename = self.file_paths[idx] + try: + numpy_file = np.load(filename) + torch_np = torch.from_numpy(numpy_file) + torch_np = torch_np.unsqueeze(0).unsqueeze(0).float() # Convert to float and move to appropriate device + interpolated_data = F.interpolate(input=torch_np, size=(self.internal_resolution, self.internal_resolution, self.internal_resolution), mode='trilinear') + + # Apply tanh and log operations + interpolated_data_tanh = torch.tanh(interpolated_data) + interpolated_data_log = torch.log(interpolated_data + 1).squeeze(0) # Adding 1 to avoid log(0) + + return {'data': interpolated_data_log} + except Exception as e: + print(f"Error loading file '{filename}': {e}") + return None diff --git a/training/run_mpi_training.sh b/training/run_mpi_training.sh new file mode 100644 index 0000000000000000000000000000000000000000..0e1ea17eb7ad78e987a75175e52077b3401c881d --- /dev/null +++ b/training/run_mpi_training.sh @@ -0,0 +1,44 @@ +#!/bin/bash -l + +# Load environment +conda activate 3dvqgan-env + +export LOGLEVEL=INFO +export PYTHONPATH=$PWD +export HYDRA_FULL_ERROR=1 + +# MPI example w/ 4 MPI ranks per node w/ threads spread evenly across cores (1 thread per core) +NNODES=1 +NRANKS_PER_NODE=4 + +NTOTRANKS=$(( NNODES * NRANKS_PER_NODE )) +echo "NUM_OF_NODES= ${NNODES} TOTAL_NUM_RANKS= ${NTOTRANKS} RANKS_PER_NODE= ${NRANKS_PER_NODE}" + +mpirun -np ${NTOTRANKS} \ + -npernode ${NRANKS_PER_NODE} \ + -x PATH \ + --oversubscribe \ + python train_vqgan_DDP.py \ + dataset=default \ + dataset.root_dir='../data/3d_grids_sample' \ + model=vq_gan_3d \ + model.default_root_dir_postfix='data_fm_qm9' \ + model.precision=16 \ + model.embedding_dim=256 \ + model.n_hiddens=16 \ + model.downsample=[4,4,4] \ + model.num_workers=32 \ + model.gradient_clip_val=1.0 \ + model.lr=3e-4 \ + model.discriminator_iter_start=450 \ + model.perceptual_weight=4 \ + model.image_gan_weight=1 \ + model.gan_feat_weight=4 \ + model.batch_size=1 \ + model.n_codes=16384 \ + model.accumulate_grad_batches=1 \ + model.internal_resolution=128 \ + model.checkpoint_every=1000 \ + model.save_checkpoint_path='./checkpoints' \ + model.resume_from_checkpoint='' \ + model.max_epochs=100 \ \ No newline at end of file diff --git a/training/train/callbacks.py b/training/train/callbacks.py new file mode 100644 index 0000000000000000000000000000000000000000..4bc60bf3c1a76391cfc5ad80ab687a150fb9be45 --- /dev/null +++ b/training/train/callbacks.py @@ -0,0 +1,92 @@ +# Copyright (c) Meta Platforms, Inc. All Rights Reserved + +import os +import numpy as np +from PIL import Image + +import torch +import torchvision +from pytorch_lightning.callbacks import Callback +from pytorch_lightning.utilities.distributed import rank_zero_only + + + +class ImageLogger(Callback): + def __init__(self, batch_frequency, max_images, clamp=True, increase_log_steps=True): + super().__init__() + self.batch_freq = batch_frequency + self.max_images = max_images + self.log_steps = [ + 2 ** n for n in range(int(np.log2(self.batch_freq)) + 1)] + if not increase_log_steps: + self.log_steps = [self.batch_freq] + self.clamp = clamp + + @rank_zero_only + def log_local(self, save_dir, split, images, + global_step, current_epoch, batch_idx): + root = os.path.join(save_dir, "images", split) + # print(root) + #mean = images.pop('mean_org') + #mean = mean[(None,)*3].swapaxes(0, -1) + #std = images.pop('std_org') + #std = std[(None,)*3].swapaxes(0, -1) + for k in images: + images[k] = (images[k] + 1.0) * 127.5 # std + mean + torch.clamp(images[k], 0, 255) + grid = torchvision.utils.make_grid(images[k], nrow=4) + grid = grid + grid = grid.transpose(0, 1).transpose(1, 2).squeeze(-1) + grid = grid.numpy() + grid = (grid).astype(np.uint8) + filename = "{}_gs-{:06}_e-{:06}_b-{:06}.png".format( + k, + global_step, + current_epoch, + batch_idx) + path = os.path.join(root, filename) + os.makedirs(os.path.split(path)[0], exist_ok=True) + Image.fromarray(grid).save(path) + + def log_img(self, pl_module, batch, batch_idx, split="train"): + if (self.check_frequency(batch_idx) and # batch_idx % self.batch_freq == 0 + hasattr(pl_module, "log_images") and + callable(pl_module.log_images) and + self.max_images > 0): + logger = type(pl_module.logger) + + is_train = pl_module.training + if is_train: + pl_module.eval() + + with torch.no_grad(): + images = pl_module.log_images(batch, split=split) + + for k in images: + N = min(images[k].shape[0], self.max_images) + images[k] = images[k][:N] + if isinstance(images[k], torch.Tensor): + images[k] = images[k].detach().cpu() + + self.log_local(pl_module.logger.save_dir, split, images, + pl_module.global_step, pl_module.current_epoch, batch_idx) + + if is_train: + pl_module.train() + + def check_frequency(self, batch_idx): + if (batch_idx % self.batch_freq) == 0 or (batch_idx in self.log_steps): + try: + self.log_steps.pop(0) + except IndexError: + pass + return True + return False + + def on_train_batch_end(self, trainer, pl_module, outputs, batch, batch_idx, dataloader_idx): + self.log_img(pl_module, batch, batch_idx, split="train") + + def on_validation_batch_end(self, trainer, pl_module, outputs, batch, batch_idx, dataloader_idx): + self.log_img(pl_module, batch, batch_idx, split="val") + + diff --git a/training/train/get_dataset.py b/training/train/get_dataset.py new file mode 100644 index 0000000000000000000000000000000000000000..04b4104a5ffc70e2fb2d7d75d9a5c691ac93ce34 --- /dev/null +++ b/training/train/get_dataset.py @@ -0,0 +1,13 @@ +from dataset import DEFAULTDataset +from torch.utils.data import WeightedRandomSampler + + +def get_dataset(cfg): + if cfg.dataset.name == 'DEFAULT': + train_dataset = DEFAULTDataset( + root_dir=cfg.dataset.root_dir, internal_resolution=cfg.model.internal_resolution) + val_dataset = DEFAULTDataset( + root_dir=cfg.dataset.root_dir, internal_resolution=cfg.model.internal_resolution) + sampler = None + return train_dataset, val_dataset, sampler + raise ValueError(f'{cfg.dataset.name} Dataset is not available') diff --git a/training/train/train_vqgan_DDP.py b/training/train/train_vqgan_DDP.py new file mode 100644 index 0000000000000000000000000000000000000000..a7656705c8648e25959ee02f896b7cedbd2f78fb --- /dev/null +++ b/training/train/train_vqgan_DDP.py @@ -0,0 +1,159 @@ +"Adapted from https://github.com/SongweiGe/TATS" + +from __future__ import absolute_import, division, print_function, annotations +import os +import socket + +from typing import Optional, Union, Callable + +import sys +sys.path.insert(1, "../diffusion-chem-fm") + +import hydra +from omegaconf import DictConfig, open_dict +from train.get_dataset import get_dataset +from vq_gan_3d.model import VQGAN +from trainer import Trainer + +# Torch +import torch +from torch.utils.data import DataLoader +from torch.utils.data.distributed import DistributedSampler +from torch.distributed import init_process_group, destroy_process_group + + +# Get MPI: +try: + from mpi4py import MPI + WITH_DDP = True + LOCAL_RANK = os.environ.get('OMPI_COMM_WORLD_LOCAL_RANK', '0') + # LOCAL_RANK = os.environ['OMPI_COMM_WORLD_LOCAL_RANK'] + SIZE = MPI.COMM_WORLD.Get_size() + RANK = MPI.COMM_WORLD.Get_rank() + + WITH_CUDA = torch.cuda.is_available() + DEVICE = 'gpu' if WITH_CUDA else 'CPU' + + # pytorch will look for these + os.environ['RANK'] = str(RANK) + os.environ['WORLD_SIZE'] = str(SIZE) + # ----------------------------------------------------------- + # NOTE: Get the hostname of the master node, and broadcast + # it to all other nodes It will want the master address too, + # which we'll broadcast: + # ----------------------------------------------------------- + MASTER_ADDR = socket.gethostname() if RANK == 0 else None + MASTER_ADDR = MPI.COMM_WORLD.bcast(MASTER_ADDR, root=0) + os.environ['MASTER_ADDR'] = MASTER_ADDR + os.environ['MASTER_PORT'] = str(2345) + +except (ImportError, ModuleNotFoundError) as e: + WITH_DDP = False + SIZE = 1 + RANK = 0 + LOCAL_RANK = 0 + MASTER_ADDR = 'localhost' + + +def ddp_setup( + rank: Union[int, str], + world_size: Union[int, str], + backend: Optional[str] = None, +) -> None: + if WITH_CUDA: + backend = 'nccl' if backend is None else str(backend) + else: + backend = 'gloo' if backend is None else str(backend) + + init_process_group( + backend, + rank=int(rank), + world_size=int(world_size), + init_method='env://', + ) + torch.cuda.set_device(int(LOCAL_RANK)) + + +def load_train_objs(cfg): + # datasets + train_dataset, val_dataset, _ = get_dataset(cfg) + train_dataloader = DataLoader( + train_dataset, + batch_size=cfg.model.batch_size, + num_workers=cfg.model.num_workers, + sampler=DistributedSampler( + train_dataset, + num_replicas=SIZE, + rank=RANK, + ), + shuffle=False, + pin_memory=True + ) + val_dataloader = None + + # model + model = VQGAN(cfg) + + # optimizers + opt_ae = torch.optim.Adam(list(model.encoder.parameters()) + + list(model.decoder.parameters()) + + list(model.pre_vq_conv.parameters()) + + list(model.post_vq_conv.parameters()) + + list(model.codebook.parameters()) + + list(model.perceptual_model.parameters()), + lr=cfg.model.lr, betas=(0.5, 0.9)) + opt_disc = torch.optim.Adam(list(model.image_discriminator.parameters()), + lr=cfg.model.lr, betas=(0.5, 0.9)) + + return [train_dataloader, val_dataloader], model, [opt_ae, opt_disc] + + +def run(cfg, save_every: int, total_epochs: int, save_checkpoint_path: str, load_checkpoint_path: str): + ddp_setup(RANK, SIZE, backend='nccl') + + print('### DDP Info ###') + print('WORLD SIZE:', SIZE) + print('LOCAL_RANK:', LOCAL_RANK) + print('RANK:', RANK) + print('') + + datasets, model, optimizers = load_train_objs(cfg) + + trainer = Trainer( + model, + datasets, + optimizers, + save_every, + save_checkpoint_path, + load_checkpoint_path, + cfg + ) + trainer.train(total_epochs) + + destroy_process_group() + + +@hydra.main(config_path='../config', config_name='base_cfg', version_base=None) +def main(cfg: DictConfig): + # automatically adjust learning rate + bs, base_lr, ngpu, accumulate = cfg.model.batch_size, cfg.model.lr, cfg.model.gpus, cfg.model.accumulate_grad_batches + + with open_dict(cfg): + cfg.model.lr = accumulate * (ngpu/8.) * (bs/4.) * base_lr + cfg.model.default_root_dir = os.path.join(cfg.model.default_root_dir, cfg.dataset.name, cfg.model.default_root_dir_postfix) + print("Setting learning rate to {:.2e} = {} (accumulate_grad_batches) * {} (num_gpus/8) * {} (batchsize/4) * {:.2e} (base_lr)".format(cfg.model.lr, accumulate, ngpu/8, bs/4, base_lr)) + + if not os.path.isdir(cfg.model.save_checkpoint_path): + os.mkdir(cfg.model.save_checkpoint_path) + + run( + cfg, + save_every=cfg.model.checkpoint_every, + total_epochs=cfg.model.max_epochs, + save_checkpoint_path=cfg.model.save_checkpoint_path, + load_checkpoint_path=cfg.model.resume_from_checkpoint + ) + + +if __name__ == '__main__': + main() diff --git a/training/train/trainer.py b/training/train/trainer.py new file mode 100644 index 0000000000000000000000000000000000000000..50be61ffeee2355c3372277d5fe00aa5d9fee64a --- /dev/null +++ b/training/train/trainer.py @@ -0,0 +1,205 @@ +# Data +import pandas as pd +import numpy as np +import os +import gc +import random +from tqdm import tqdm + +# Torch +import torch +from torch.utils.data import DataLoader +from torch.nn.parallel import DistributedDataParallel as DDP + + +class Trainer: + def __init__( + self, + model: torch.nn.Module, + datasets: DataLoader, + optimizers: torch.optim.Optimizer, + save_every: int, + save_checkpoint_path: str, + load_checkpoint_path: str, + config + ) -> None: + self.config = config + self.local_rank = int(os.environ.get('OMPI_COMM_WORLD_LOCAL_RANK', '0')) + self.global_rank = int(os.environ["RANK"]) + self.model = model.to(self.local_rank) + + # data + self.train_data = datasets[0] + self.valid_data = datasets[1] + + # optimizers + self.opt_ae = optimizers[0] + self.opt_disc = optimizers[1] + + # mixed precision + self.scaler = torch.cuda.amp.GradScaler() + + # checkpoint + self.save_every = save_every + self.epochs_run = 1 + self.last_batch_idx = -1 + self.save_checkpoint_path = save_checkpoint_path + + if os.path.exists(load_checkpoint_path): + print("Loading checkpoint") + self._load_checkpoint(load_checkpoint_path) + + self.model = DDP(self.model, find_unused_parameters=True) + + def _load_checkpoint(self, checkpoint_path): + loc = f"cuda:{self.local_rank}" + ckpt_dict = torch.load(checkpoint_path, map_location=loc) + self.model.load_state_dict(ckpt_dict["MODEL_STATE"]) + self.opt_ae.load_state_dict(ckpt_dict["optimizer"][0]) + self.opt_disc.load_state_dict(ckpt_dict["optimizer"][1]) + self.scaler.load_state_dict(ckpt_dict["scaler"]) + self.last_batch_idx = ckpt_dict["last_batch_idx"] if 'last_batch_idx' in ckpt_dict else -1 + self.epochs_run = ckpt_dict["EPOCHS_RUN"] + 1 if self.last_batch_idx == -1 else ckpt_dict["EPOCHS_RUN"] + + # load RNG states each time the model and states are loaded from checkpoint + if 'rng' in ckpt_dict: + rng = ckpt_dict['rng'] + for key, value in rng.items(): + if key =='torch_state': + torch.set_rng_state(value.cpu()) + elif key =='cuda_state': + torch.cuda.set_rng_state(value.cpu()) + elif key =='numpy_state': + np.random.set_state(value) + elif key =='python_state': + random.setstate(value) + else: + print('unrecognized state') + + print(f"Resuming training from checkpoint at Epoch {self.epochs_run}") + + def _save_checkpoint(self, epoch, config, last_idx): + # save RNG states each time the model and states are saved + out_dict = dict() + out_dict['torch_state'] = torch.get_rng_state() + out_dict['cuda_state'] = torch.cuda.get_rng_state() + if np: + out_dict['numpy_state'] = np.random.get_state() + if random: + out_dict['python_state'] = random.getstate() + + checkpoint = { + "MODEL_STATE": self.model.module.state_dict(), + "EPOCHS_RUN": epoch, + "optimizer": [self.opt_ae.state_dict(), self.opt_disc.state_dict()], + "scaler": self.scaler.state_dict(), + "hparams": vars(config), + "last_batch_idx": last_idx, + "rng": out_dict + } + + if last_idx == -1: + filename = f'VQGAN_{epoch}.pt' + else: + filename = f'VQGAN_{last_idx}_{epoch}.pt' + + torch.save(checkpoint, os.path.join(self.save_checkpoint_path, filename)) + + print(f"Epoch {epoch} | Training checkpoint saved at {os.path.join(self.save_checkpoint_path, filename)}.") + + def train(self, max_epochs: int): + for epoch in range(self.epochs_run, max_epochs+1): + self._run_epoch(epoch) + if self.global_rank == 0: + self._save_checkpoint(epoch, self.config, last_idx=-1) + + def _run_epoch(self, epoch): + # b_sz = len(next(iter(self.train_data))[0]) + print(f"[GPU{self.global_rank}] Epoch {epoch} | Batchsize: {self.config.model.batch_size} | Steps: {len(self.train_data)} | LastIdx: {self.last_batch_idx}") + + self.train_data.sampler.set_epoch(epoch) + # self.valid_data.sampler.set_epoch(epoch) + + # training data + train_losses = pd.DataFrame() + for step, data in enumerate(tqdm(self.train_data)): + # skip batches + if step <= self.last_batch_idx: + continue + + self.model.train() + + x_train = data['data'].to(self.local_rank) + global_step = step * epoch + recon_loss, aeloss, perceptual_loss, g_image_loss, image_gan_feat_loss, commitment_loss, perplexity = self._run_batch(global_step, x_train) + + # track loss + if self.global_rank == 0: + df = pd.DataFrame({ + 'recon_loss': [recon_loss.detach().cpu().item()], + 'aeloss': [aeloss.detach().cpu().item()], + 'perceptual_loss': [perceptual_loss.detach().cpu().item()], + 'g_image_loss': [g_image_loss.detach().cpu().item()], + 'image_gan_feat_loss': [image_gan_feat_loss.detach().cpu().item()], + 'perplexity': [perplexity.detach().cpu().item()], + 'commitment_loss': [commitment_loss.detach().cpu().item()] + }) + train_losses = pd.concat([train_losses, df], axis=0) + print(f"[Training] recon_loss={recon_loss.item()}, aeloss={aeloss.item()}, perceptual_loss={perceptual_loss.item()}, g_image_loss={g_image_loss.item()}, image_gan_feat_loss={image_gan_feat_loss.item()}, perplexity={perplexity.item()}, commitment_loss={commitment_loss.item()}") + + # checkpoint + if self.global_rank == 0 and step % self.save_every == 0 and step != 0: + self._save_checkpoint(epoch, self.config, step) + # WARN: due to job limit time - save loss for each iter + train_losses.to_csv(os.path.join(self.save_checkpoint_path, f'training_loss_{step}_epoch{epoch}.csv'), index=False) + train_losses = pd.Series() + + # TODO: use a properly validation split + # validation data + # val_losses = pd.DataFrame() + # with torch.no_grad(): + # for step, data in enumerate(self.valid_data): + # self.model.eval() + # x_valid = data['data'].to(self.local_rank) + # global_step = step * epoch + # recon_loss, _, vq_output, perceptual_loss = self.model.forward(global_step, x_valid, gpu_id=self.local_rank) + + # # clear GPU memory + # torch.cuda.empty_cache() + # gc.collect() + + # if self.local_rank == 0: + # df = pd.DataFrame({ + # 'recon_loss': [recon_loss.detach().cpu().item()], + # 'perceptual_loss': [perceptual_loss.detach().cpu().item()], + # 'perplexity': [vq_output['perplexity'].detach().cpu().item()], + # 'commitment_loss': [vq_output['commitment_loss'].detach().cpu().item()] + # }) + # val_losses = pd.concat([val_losses, df], axis=0) + # print(f"[Validation] recon_loss={recon_loss.item()}, perceptual_loss={perceptual_loss.item()}, perplexity={vq_output['perplexity'].item()}, commitment_loss={vq_output['commitment_loss'].item()}") + + self.last_batch_idx = -1 + + # save logs + if self.global_rank == 0: + train_losses.to_csv(os.path.join(self.save_checkpoint_path, f'training_loss_epoch{epoch}.csv'), index=False) + # val_losses.to_csv(os.path.join(self.save_checkpoint_path, f'validation_losses_epoch{epoch}.csv'), index=False) + + def _run_batch(self, global_step, x): + # autoencoder optimization + self.opt_ae.zero_grad() + recon_loss, _, vq_output, aeloss, perceptual_loss, gan_feat_loss, others = self.model.forward(global_step, x, optimizer_idx=0, gpu_id=self.local_rank) + commitment_loss = vq_output['commitment_loss'] + loss_ae = recon_loss + commitment_loss + aeloss + perceptual_loss + gan_feat_loss + loss_ae.backward() + self.opt_ae.step() + + # disc optimization + self.opt_disc.zero_grad() + loss_disc = self.model.forward(global_step, x, optimizer_idx=1, gpu_id=self.local_rank) + loss_disc.backward() + self.opt_disc.step() + + g_image_loss, image_gan_feat_loss, commitment_loss, perplexity = others[0], others[1], others[2], others[3] + + return recon_loss, aeloss, perceptual_loss, g_image_loss, image_gan_feat_loss, commitment_loss, perplexity diff --git a/training/vq_gan_3d/model/__init__.py b/training/vq_gan_3d/model/__init__.py new file mode 100644 index 0000000000000000000000000000000000000000..b9a2db5b96e059c03db809bc6c14b7c52c9746e5 --- /dev/null +++ b/training/vq_gan_3d/model/__init__.py @@ -0,0 +1,3 @@ +from vq_gan_3d.model.vqgan_DDP import VQGAN +from vq_gan_3d.model.codebook import Codebook +from vq_gan_3d.model.lpips import LPIPS diff --git a/training/vq_gan_3d/model/cache/vgg.pth b/training/vq_gan_3d/model/cache/vgg.pth new file mode 100644 index 0000000000000000000000000000000000000000..f57dcf5cc764d61c8a460365847fb2137ff0a62d --- /dev/null +++ b/training/vq_gan_3d/model/cache/vgg.pth @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a78928a0af1e5f0fcb1f3b9e8f8c3a2a5a3de244d830ad5c1feddc79b8432868 +size 7289 diff --git a/training/vq_gan_3d/model/codebook.py b/training/vq_gan_3d/model/codebook.py new file mode 100644 index 0000000000000000000000000000000000000000..1ca45aa47753542baebd747acdb0dcabfbea5790 --- /dev/null +++ b/training/vq_gan_3d/model/codebook.py @@ -0,0 +1,131 @@ +""" Adapted from https://github.com/SongweiGe/TATS""" +# Copyright (c) Meta Platforms, Inc. All Rights Reserved + +import numpy as np +import gc + +import torch +import torch.nn as nn +import torch.nn.functional as F +import torch.distributed as dist + +from vq_gan_3d.utils import shift_dim + +import subprocess +import re +command = 'nvidia-smi' + + +class Codebook(nn.Module): + def __init__(self, n_codes, embedding_dim, no_random_restart=False, restart_thres=1.0): + super().__init__() + self.register_buffer('embeddings', torch.randn(n_codes, embedding_dim)) + self.register_buffer('N', torch.zeros(n_codes)) + self.register_buffer('z_avg', self.embeddings.data.clone()) + + self.n_codes = n_codes + self.embedding_dim = embedding_dim + self._need_init = True + self.no_random_restart = no_random_restart + self.restart_thres = restart_thres + + def _tile(self, x): + d, ew = x.shape + if d < self.n_codes: + n_repeats = (self.n_codes + d - 1) // d + std = 0.01 / np.sqrt(ew) + x = x.repeat(n_repeats, 1) + x = x + torch.randn_like(x) * std + return x + + def _init_embeddings(self, z): + # z: [b, c, t, h, w] + self._need_init = False + flat_inputs = shift_dim(z, 1, -1).flatten(end_dim=-2) + y = self._tile(flat_inputs) + + d = y.shape[0] + _k_rand = y[torch.randperm(y.shape[0])][:self.n_codes] + if dist.is_initialized(): + dist.broadcast(_k_rand, 0) + self.embeddings.data.copy_(_k_rand) + self.z_avg.data.copy_(_k_rand) + self.N.data.copy_(torch.ones(self.n_codes)) + + def forward(self, z, gpu_id): + # z: [b, c, t, h, w] + if self._need_init and self.training: + self._init_embeddings(z) + flat_inputs = shift_dim(z, 1, -1).flatten(end_dim=-2) # [bthw, c] + distances = (flat_inputs ** 2).sum(dim=1, keepdim=True) \ + - 2 * flat_inputs @ self.embeddings.t() \ + + (self.embeddings.t() ** 2).sum(dim=0, keepdim=True) # [bthw, c] + + encoding_indices = torch.argmin(distances, dim=1) + + # print(subprocess.check_output(command).decode("utf-8")) + + # memory optimization + del distances + + # encode_onehot = F.one_hot(encoding_indices, self.n_codes).type_as(flat_inputs) # [bthw, ncode] + encode_onehot = torch.empty(0, self.n_codes).to(gpu_id) + for ts in torch.tensor_split(encoding_indices, 4): + encode_onehot = torch.cat((encode_onehot, F.one_hot(ts, self.n_codes).type_as(flat_inputs)), 0) + torch.cuda.empty_cache() + + encoding_indices = encoding_indices.view( + z.shape[0], *z.shape[2:]) # [b, t, h, w, ncode] + + embeddings = F.embedding( + encoding_indices, self.embeddings) # [b, t, h, w, c] + embeddings = shift_dim(embeddings, -1, 1) # [b, c, t, h, w] + + commitment_loss = 0.25 * F.mse_loss(z, embeddings.detach()) + + # EMA codebook update + if self.training: + n_total = encode_onehot.sum(dim=0) + encode_sum = flat_inputs.t() @ encode_onehot + if dist.is_initialized(): + dist.all_reduce(n_total) + dist.all_reduce(encode_sum) + + self.N.data.mul_(0.99).add_(n_total, alpha=0.01) + self.z_avg.data.mul_(0.99).add_(encode_sum.t(), alpha=0.01) + + n = self.N.sum() + weights = (self.N + 1e-7) / (n + self.n_codes * 1e-7) * n + encode_normalized = self.z_avg / weights.unsqueeze(1) + self.embeddings.data.copy_(encode_normalized) + + y = self._tile(flat_inputs) + _k_rand = y[torch.randperm(y.shape[0])][:self.n_codes] + if dist.is_initialized(): + dist.broadcast(_k_rand, 0) + + if not self.no_random_restart: + usage = (self.N.view(self.n_codes, 1) + >= self.restart_thres).float() + self.embeddings.data.mul_(usage).add_(_k_rand * (1 - usage)) + + del encode_sum + del n_total + + embeddings_st = (embeddings - z).detach() + z + #embeddings_st_exp = torch.exp(embeddings_st) + + avg_probs = torch.mean(encode_onehot, dim=0) + perplexity = torch.exp(-torch.sum(avg_probs * + torch.log(avg_probs + 1e-10))) + + # memory optimization + del encode_onehot + torch.cuda.empty_cache() + + return dict(embeddings=embeddings_st, encodings=encoding_indices, + commitment_loss=commitment_loss, perplexity=perplexity) + + def dictionary_lookup(self, encodings): + embeddings = F.embedding(encodings, self.embeddings) + return embeddings diff --git a/training/vq_gan_3d/model/lpips.py b/training/vq_gan_3d/model/lpips.py new file mode 100644 index 0000000000000000000000000000000000000000..8e0849e069c530ba2d142c48cf012c9f307892c1 --- /dev/null +++ b/training/vq_gan_3d/model/lpips.py @@ -0,0 +1,181 @@ +"""Adapted from https://github.com/SongweiGe/TATS""" + +"""Stripped version of https://github.com/richzhang/PerceptualSimilarity/tree/master/models""" + + +from collections import namedtuple +from torchvision import models +import torch.nn as nn +import torch +from tqdm import tqdm +import requests +import os +import hashlib +URL_MAP = { + "vgg_lpips": "https://heibox.uni-heidelberg.de/f/607503859c864bc1b30b/?dl=1" +} + +CKPT_MAP = { + "vgg_lpips": "vgg.pth" +} + +MD5_MAP = { + "vgg_lpips": "d507d7349b931f0638a25a48a722f98a" +} + + +def download(url, local_path, chunk_size=1024): + os.makedirs(os.path.split(local_path)[0], exist_ok=True) + with requests.get(url, stream=True) as r: + total_size = int(r.headers.get("content-length", 0)) + with tqdm(total=total_size, unit="B", unit_scale=True) as pbar: + with open(local_path, "wb") as f: + for data in r.iter_content(chunk_size=chunk_size): + if data: + f.write(data) + pbar.update(chunk_size) + + +def md5_hash(path): + with open(path, "rb") as f: + content = f.read() + return hashlib.md5(content).hexdigest() + + +def get_ckpt_path(name, root, check=False): + assert name in URL_MAP + path = os.path.join(root, CKPT_MAP[name]) + if not os.path.exists(path) or (check and not md5_hash(path) == MD5_MAP[name]): + print("Downloading {} model from {} to {}".format( + name, URL_MAP[name], path)) + download(URL_MAP[name], path) + md5 = md5_hash(path) + assert md5 == MD5_MAP[name], md5 + return path + + +class LPIPS(nn.Module): + # Learned perceptual metric + def __init__(self, use_dropout=True): + super().__init__() + self.scaling_layer = ScalingLayer() + self.chns = [64, 128, 256, 512, 512] # vg16 features + self.net = vgg16(pretrained=False, requires_grad=True) # enabled grad + self.lin0 = NetLinLayer(self.chns[0], use_dropout=use_dropout) + self.lin1 = NetLinLayer(self.chns[1], use_dropout=use_dropout) + self.lin2 = NetLinLayer(self.chns[2], use_dropout=use_dropout) + self.lin3 = NetLinLayer(self.chns[3], use_dropout=use_dropout) + self.lin4 = NetLinLayer(self.chns[4], use_dropout=use_dropout) + self.load_from_pretrained() + # for param in self.parameters(): + # param.requires_grad = False + + def load_from_pretrained(self, name="vgg_lpips"): + ckpt = get_ckpt_path(name, os.path.join( + os.path.dirname(os.path.abspath(__file__)), "cache")) + self.load_state_dict(torch.load( + ckpt, map_location=torch.device("cpu")), strict=False) + print("loaded pretrained LPIPS loss from {}".format(ckpt)) + + @classmethod + def from_pretrained(cls, name="vgg_lpips"): + if name != "vgg_lpips": + raise NotImplementedError + model = cls() + ckpt = get_ckpt_path(name, os.path.join( + os.path.dirname(os.path.abspath(__file__)), "cache")) + model.load_state_dict(torch.load( + ckpt, map_location=torch.device("cpu")), strict=False) + return model + + def forward(self, input, target): + in0_input, in1_input = (self.scaling_layer( + input), self.scaling_layer(target)) + outs0, outs1 = self.net(in0_input), self.net(in1_input) + feats0, feats1, diffs = {}, {}, {} + lins = [self.lin0, self.lin1, self.lin2, self.lin3, self.lin4] + for kk in range(len(self.chns)): + feats0[kk], feats1[kk] = normalize_tensor( + outs0[kk]), normalize_tensor(outs1[kk]) + diffs[kk] = (feats0[kk] - feats1[kk]) ** 2 + + res = [spatial_average(lins[kk].model(diffs[kk]), keepdim=True) + for kk in range(len(self.chns))] + val = res[0] + for l in range(1, len(self.chns)): + val += res[l] + return val + + +class ScalingLayer(nn.Module): + def __init__(self): + super(ScalingLayer, self).__init__() + self.register_buffer('shift', torch.Tensor( + [-.030, -.088, -.188])[None, :, None, None]) + self.register_buffer('scale', torch.Tensor( + [.458, .448, .450])[None, :, None, None]) + + def forward(self, inp): + return (inp - self.shift) / self.scale + + +class NetLinLayer(nn.Module): + """ A single linear layer which does a 1x1 conv """ + + def __init__(self, chn_in, chn_out=1, use_dropout=False): + super(NetLinLayer, self).__init__() + layers = [nn.Dropout(), ] if (use_dropout) else [] + layers += [nn.Conv2d(chn_in, chn_out, 1, stride=1, + padding=0, bias=False), ] + self.model = nn.Sequential(*layers) + + +class vgg16(torch.nn.Module): + def __init__(self, requires_grad=False, pretrained=True): + super(vgg16, self).__init__() + vgg_pretrained_features = models.vgg16(pretrained=pretrained).features + self.slice1 = torch.nn.Sequential() + self.slice2 = torch.nn.Sequential() + self.slice3 = torch.nn.Sequential() + self.slice4 = torch.nn.Sequential() + self.slice5 = torch.nn.Sequential() + self.N_slices = 5 + for x in range(4): + self.slice1.add_module(str(x), vgg_pretrained_features[x]) + for x in range(4, 9): + self.slice2.add_module(str(x), vgg_pretrained_features[x]) + for x in range(9, 16): + self.slice3.add_module(str(x), vgg_pretrained_features[x]) + for x in range(16, 23): + self.slice4.add_module(str(x), vgg_pretrained_features[x]) + for x in range(23, 30): + self.slice5.add_module(str(x), vgg_pretrained_features[x]) + if not requires_grad: + for param in self.parameters(): + param.requires_grad = False + + def forward(self, X): + h = self.slice1(X) + h_relu1_2 = h + h = self.slice2(h) + h_relu2_2 = h + h = self.slice3(h) + h_relu3_3 = h + h = self.slice4(h) + h_relu4_3 = h + h = self.slice5(h) + h_relu5_3 = h + vgg_outputs = namedtuple( + "VggOutputs", ['relu1_2', 'relu2_2', 'relu3_3', 'relu4_3', 'relu5_3']) + out = vgg_outputs(h_relu1_2, h_relu2_2, + h_relu3_3, h_relu4_3, h_relu5_3) + return out + + +def normalize_tensor(x, eps=1e-10): + norm_factor = torch.sqrt(torch.sum(x**2, dim=1, keepdim=True)) + return x/(norm_factor+eps) + + +def spatial_average(x, keepdim=True): + return x.mean([2, 3], keepdim=keepdim) diff --git a/training/vq_gan_3d/model/vqgan_DDP.py b/training/vq_gan_3d/model/vqgan_DDP.py new file mode 100644 index 0000000000000000000000000000000000000000..87629d8ba569b39ae110b7256478fd2a45e5cf8a --- /dev/null +++ b/training/vq_gan_3d/model/vqgan_DDP.py @@ -0,0 +1,482 @@ +"""Adapted from https://github.com/SongweiGe/TATS""" +# Copyright (c) Meta Platforms, Inc. All Rights Reserved + +import math +import argparse +import numpy as np +import pickle as pkl +import random +import gc + +import torch +import torch.nn as nn +import torch.nn.functional as F +import torch.backends.cudnn as cudnn +import torch.distributed as dist + +from vq_gan_3d.utils import shift_dim, adopt_weight, comp_getattr +from vq_gan_3d.model.lpips import LPIPS +from vq_gan_3d.model.codebook import Codebook + + +def silu(x): + return x*torch.sigmoid(x) + + +class SiLU(nn.Module): + def __init__(self): + super(SiLU, self).__init__() + + def forward(self, x): + return silu(x) + + +def hinge_d_loss(logits_real, logits_fake): + loss_real = torch.mean(F.relu(1. - logits_real)) + loss_fake = torch.mean(F.relu(1. + logits_fake)) + d_loss = 0.5 * (loss_real + loss_fake) + return d_loss + + +def vanilla_d_loss(logits_real, logits_fake): + d_loss = 0.5 * ( + torch.mean(torch.nn.functional.softplus(-logits_real)) + + torch.mean(torch.nn.functional.softplus(logits_fake))) + return d_loss + + +class VQGAN(nn.Module): + def __init__(self, cfg): + super().__init__() + self.cfg = cfg + self._set_seed(0) + self.embedding_dim = cfg.model.embedding_dim + self.n_codes = cfg.model.n_codes + + self.encoder = Encoder(cfg.model.n_hiddens, cfg.model.downsample, + cfg.dataset.image_channels, cfg.model.norm_type, cfg.model.padding_type, + cfg.model.num_groups, + ) + self.decoder = Decoder( + cfg.model.n_hiddens, cfg.model.downsample, cfg.dataset.image_channels, cfg.model.norm_type, cfg.model.num_groups) + self.enc_out_ch = self.encoder.out_channels + self.pre_vq_conv = SamePadConv3d( + self.enc_out_ch, cfg.model.embedding_dim, 1, padding_type=cfg.model.padding_type) + self.post_vq_conv = SamePadConv3d( + cfg.model.embedding_dim, self.enc_out_ch, 1) + + self.codebook = Codebook(cfg.model.n_codes, cfg.model.embedding_dim, + no_random_restart=cfg.model.no_random_restart, restart_thres=cfg.model.restart_thres) + + self.gan_feat_weight = cfg.model.gan_feat_weight + # TODO: Changed batchnorm from sync to normal + self.image_discriminator = NLayerDiscriminator( + cfg.dataset.image_channels, cfg.model.disc_channels, cfg.model.disc_layers, norm_layer=nn.BatchNorm2d) + + if cfg.model.disc_loss_type == 'vanilla': + self.disc_loss = vanilla_d_loss + elif cfg.model.disc_loss_type == 'hinge': + self.disc_loss = hinge_d_loss + + self.perceptual_model = LPIPS() + + self.image_gan_weight = cfg.model.image_gan_weight + + self.perceptual_weight = cfg.model.perceptual_weight + + self.l1_weight = cfg.model.l1_weight + + def encode(self, x, include_embeddings=False, quantize=True): + h = self.pre_vq_conv(self.encoder(x)) + if quantize: + vq_output = self.codebook(h) + if include_embeddings: + return vq_output['embeddings'], vq_output['encodings'] + else: + return vq_output['encodings'] + return h + + def decode(self, latent, quantize=False): + if quantize: + vq_output = self.codebook(latent) + latent = vq_output['encodings'] + h = F.embedding(latent, self.codebook.embeddings) + h = self.post_vq_conv(shift_dim(h, -1, 1)) + return self.decoder(h) + + def forward(self, global_step, x, optimizer_idx=None, log_image=False, gpu_id=0): + B, C, T, H, W = x.shape + + z = self.pre_vq_conv(self.encoder(x)) + vq_output = self.codebook(z, gpu_id) + + #vq_output['embeddings'] = torch.exp(vq_output['embeddings']) + x_recon = self.decoder(self.post_vq_conv(vq_output['embeddings'])) + + recon_loss = (F.l1_loss(x_recon, x) * self.l1_weight) + + # Selects one random 2D image from each 3D Image + frame_idx = torch.randint(0, T, [B]).to(gpu_id) + frame_idx_selected = frame_idx.reshape(-1, + 1, 1, 1, 1).repeat(1, C, 1, H, W) + frames = torch.gather(x, 2, frame_idx_selected).squeeze(2) + frames_recon = torch.gather(x_recon, 2, frame_idx_selected).squeeze(2) + + if log_image: + return frames, frames_recon, x, x_recon + + if optimizer_idx == 0: + # Autoencoder - train the "generator" + + # Perceptual loss + perceptual_loss = 0 + if self.perceptual_weight > 0: + perceptual_loss = self.perceptual_model( + frames, frames_recon).mean() * self.perceptual_weight + # perceptual_loss = .123 + + # Discriminator loss (turned on after a certain epoch) + logits_image_fake, pred_image_fake = self.image_discriminator( + frames_recon) + g_image_loss = -torch.mean(logits_image_fake) + g_loss = self.image_gan_weight*g_image_loss + disc_factor = adopt_weight( + global_step, threshold=self.cfg.model.discriminator_iter_start) + aeloss = disc_factor * g_loss + + # GAN feature matching loss - tune features such that we get the same prediction result on the discriminator + image_gan_feat_loss = 0 + feat_weights = 4.0 / (3 + 1) + if self.image_gan_weight > 0: + logits_image_real, pred_image_real = self.image_discriminator( + frames) + for i in range(len(pred_image_fake)-1): + image_gan_feat_loss += feat_weights * \ + F.l1_loss(pred_image_fake[i], pred_image_real[i].detach( + )) * (self.image_gan_weight > 0) + + gan_feat_loss = disc_factor * self.gan_feat_weight * \ + (image_gan_feat_loss) + + return recon_loss, x_recon, vq_output, aeloss, perceptual_loss, gan_feat_loss, (g_image_loss, image_gan_feat_loss, vq_output['commitment_loss'], vq_output['perplexity']) + + if optimizer_idx == 1: + # Train discriminator + logits_image_real, _ = self.image_discriminator(frames.detach()) + + logits_image_fake, _ = self.image_discriminator( + frames_recon.detach()) + + d_image_loss = self.disc_loss(logits_image_real, logits_image_fake) + disc_factor = adopt_weight( + global_step, threshold=self.cfg.model.discriminator_iter_start) + discloss = disc_factor * \ + (self.image_gan_weight*d_image_loss) + + return discloss + + perceptual_loss = self.perceptual_model( + frames, frames_recon) * self.perceptual_weight + return recon_loss, x_recon, vq_output, perceptual_loss + + def log_images(self, batch, **kwargs): + log = dict() + x = batch['data'] + x = x.to(self.device) + frames, frames_rec, _, _ = self(x, log_image=True) + log["inputs"] = frames + log["reconstructions"] = frames_rec + #log['mean_org'] = batch['mean_org'] + #log['std_org'] = batch['std_org'] + return log + + def _set_seed(self, value): + print('Random Seed:', value) + random.seed(value) + torch.manual_seed(value) + torch.cuda.manual_seed(value) + torch.cuda.manual_seed_all(value) + np.random.seed(value) + cudnn.deterministic = True + cudnn.benchmark = True + cudnn.enabled = True + + +def Normalize(in_channels, norm_type='group', num_groups=32): + assert norm_type in ['group', 'batch'] + if norm_type == 'group': + # TODO Changed num_groups from 32 to 8 + return torch.nn.GroupNorm(num_groups=num_groups, num_channels=in_channels, eps=1e-6, affine=True) + elif norm_type == 'batch': + return torch.nn.SyncBatchNorm(in_channels) + + +class Encoder(nn.Module): + def __init__(self, n_hiddens, downsample, image_channel=3, norm_type='group', padding_type='replicate', num_groups=32): + super().__init__() + n_times_downsample = np.array([int(math.log2(d)) for d in downsample]) + self.conv_blocks = nn.ModuleList() + max_ds = n_times_downsample.max() + + self.conv_first = SamePadConv3d( + image_channel, n_hiddens, kernel_size=3, padding_type=padding_type) + + for i in range(max_ds): + block = nn.Module() + in_channels = n_hiddens * 2**i + out_channels = n_hiddens * 2**(i+1) + stride = tuple([2 if d > 0 else 1 for d in n_times_downsample]) + block.down = SamePadConv3d( + in_channels, out_channels, 4, stride=stride, padding_type=padding_type) + block.res = ResBlock( + out_channels, out_channels, norm_type=norm_type, num_groups=num_groups) + self.conv_blocks.append(block) + n_times_downsample -= 1 + + self.final_block = nn.Sequential( + Normalize(out_channels, norm_type, num_groups=num_groups), + SiLU() + ) + + self.out_channels = out_channels + + def forward(self, x): + h = self.conv_first(x) + for block in self.conv_blocks: + h = block.down(h) + h = block.res(h) + h = self.final_block(h) + return h + + +class Decoder(nn.Module): + def __init__(self, n_hiddens, upsample, image_channel, norm_type='group', num_groups=32): + super().__init__() + + n_times_upsample = np.array([int(math.log2(d)) for d in upsample]) + max_us = n_times_upsample.max() + + in_channels = n_hiddens*2**max_us + self.final_block = nn.Sequential( + Normalize(in_channels, norm_type, num_groups=num_groups), + SiLU() + ) + + self.conv_blocks = nn.ModuleList() + for i in range(max_us): + block = nn.Module() + in_channels = in_channels if i == 0 else n_hiddens*2**(max_us-i+1) + out_channels = n_hiddens*2**(max_us-i) + us = tuple([2 if d > 0 else 1 for d in n_times_upsample]) + block.up = SamePadConvTranspose3d( + in_channels, out_channels, 4, stride=us) + block.res1 = ResBlock( + out_channels, out_channels, norm_type=norm_type, num_groups=num_groups) + block.res2 = ResBlock( + out_channels, out_channels, norm_type=norm_type, num_groups=num_groups) + self.conv_blocks.append(block) + n_times_upsample -= 1 + + self.conv_last = SamePadConv3d( + out_channels, image_channel, kernel_size=3) + + def forward(self, x): + h = self.final_block(x) + for i, block in enumerate(self.conv_blocks): + h = block.up(h) + h = block.res1(h) + h = block.res2(h) + h = self.conv_last(h) + return h + + +class ResBlock(nn.Module): + def __init__(self, in_channels, out_channels=None, conv_shortcut=False, dropout=0.0, norm_type='group', padding_type='replicate', num_groups=32): + super().__init__() + self.in_channels = in_channels + out_channels = in_channels if out_channels is None else out_channels + self.out_channels = out_channels + self.use_conv_shortcut = conv_shortcut + + self.norm1 = Normalize(in_channels, norm_type, num_groups=num_groups) + self.conv1 = SamePadConv3d( + in_channels, out_channels, kernel_size=3, padding_type=padding_type) + self.dropout = torch.nn.Dropout(dropout) + self.norm2 = Normalize(in_channels, norm_type, num_groups=num_groups) + self.conv2 = SamePadConv3d( + out_channels, out_channels, kernel_size=3, padding_type=padding_type) + if self.in_channels != self.out_channels: + self.conv_shortcut = SamePadConv3d( + in_channels, out_channels, kernel_size=3, padding_type=padding_type) + + def forward(self, x): + h = x + h = self.norm1(h) + h = silu(h) + h = self.conv1(h) + h = self.norm2(h) + h = silu(h) + h = self.conv2(h) + + if self.in_channels != self.out_channels: + x = self.conv_shortcut(x) + + return x+h + + +# Does not support dilation +class SamePadConv3d(nn.Module): + def __init__(self, in_channels, out_channels, kernel_size, stride=1, bias=True, padding_type='replicate'): + super().__init__() + if isinstance(kernel_size, int): + kernel_size = (kernel_size,) * 3 + if isinstance(stride, int): + stride = (stride,) * 3 + + # assumes that the input shape is divisible by stride + total_pad = tuple([k - s for k, s in zip(kernel_size, stride)]) + pad_input = [] + for p in total_pad[::-1]: # reverse since F.pad starts from last dim + pad_input.append((p // 2 + p % 2, p // 2)) + pad_input = sum(pad_input, tuple()) + self.pad_input = pad_input + self.padding_type = padding_type + + self.conv = nn.Conv3d(in_channels, out_channels, kernel_size, + stride=stride, padding=0, bias=bias) + + def forward(self, x): + return self.conv(F.pad(x, self.pad_input, mode=self.padding_type)) + + +class SamePadConvTranspose3d(nn.Module): + def __init__(self, in_channels, out_channels, kernel_size, stride=1, bias=True, padding_type='replicate'): + super().__init__() + if isinstance(kernel_size, int): + kernel_size = (kernel_size,) * 3 + if isinstance(stride, int): + stride = (stride,) * 3 + + total_pad = tuple([k - s for k, s in zip(kernel_size, stride)]) + pad_input = [] + for p in total_pad[::-1]: # reverse since F.pad starts from last dim + pad_input.append((p // 2 + p % 2, p // 2)) + pad_input = sum(pad_input, tuple()) + self.pad_input = pad_input + self.padding_type = padding_type + + self.convt = nn.ConvTranspose3d(in_channels, out_channels, kernel_size, + stride=stride, bias=bias, + padding=tuple([k - 1 for k in kernel_size])) + + def forward(self, x): + return self.convt(F.pad(x, self.pad_input, mode=self.padding_type)) + + +class NLayerDiscriminator(nn.Module): + def __init__(self, input_nc, ndf=64, n_layers=3, norm_layer=nn.SyncBatchNorm, use_sigmoid=False, getIntermFeat=True): + # def __init__(self, input_nc, ndf=64, n_layers=3, norm_layer=nn.BatchNorm2d, use_sigmoid=False, getIntermFeat=True): + super(NLayerDiscriminator, self).__init__() + self.getIntermFeat = getIntermFeat + self.n_layers = n_layers + + kw = 4 + padw = int(np.ceil((kw-1.0)/2)) + sequence = [[nn.Conv2d(input_nc, ndf, kernel_size=kw, + stride=2, padding=padw), nn.LeakyReLU(0.2, True)]] + + nf = ndf + for n in range(1, n_layers): + nf_prev = nf + nf = min(nf * 2, 512) + sequence += [[ + nn.Conv2d(nf_prev, nf, kernel_size=kw, stride=2, padding=padw), + norm_layer(nf), nn.LeakyReLU(0.2, True) + ]] + + nf_prev = nf + nf = min(nf * 2, 512) + sequence += [[ + nn.Conv2d(nf_prev, nf, kernel_size=kw, stride=1, padding=padw), + norm_layer(nf), + nn.LeakyReLU(0.2, True) + ]] + + sequence += [[nn.Conv2d(nf, 1, kernel_size=kw, + stride=1, padding=padw)]] + + if use_sigmoid: + sequence += [[nn.Sigmoid()]] + + if getIntermFeat: + for n in range(len(sequence)): + setattr(self, 'model'+str(n), nn.Sequential(*sequence[n])) + else: + sequence_stream = [] + for n in range(len(sequence)): + sequence_stream += sequence[n] + self.model = nn.Sequential(*sequence_stream) + + def forward(self, input): + if self.getIntermFeat: + res = [input] + for n in range(self.n_layers+2): + model = getattr(self, 'model'+str(n)) + res.append(model(res[-1])) + return res[-1], res[1:] + else: + return self.model(input), _ + + +class NLayerDiscriminator3D(nn.Module): + def __init__(self, input_nc, ndf=64, n_layers=3, norm_layer=nn.SyncBatchNorm, use_sigmoid=False, getIntermFeat=True): + super(NLayerDiscriminator3D, self).__init__() + self.getIntermFeat = getIntermFeat + self.n_layers = n_layers + + kw = 4 + padw = int(np.ceil((kw-1.0)/2)) + sequence = [[nn.Conv3d(input_nc, ndf, kernel_size=kw, + stride=2, padding=padw), nn.LeakyReLU(0.2, True)]] + + nf = ndf + for n in range(1, n_layers): + nf_prev = nf + nf = min(nf * 2, 512) + sequence += [[ + nn.Conv3d(nf_prev, nf, kernel_size=kw, stride=2, padding=padw), + norm_layer(nf), nn.LeakyReLU(0.2, True) + ]] + + nf_prev = nf + nf = min(nf * 2, 512) + sequence += [[ + nn.Conv3d(nf_prev, nf, kernel_size=kw, stride=1, padding=padw), + norm_layer(nf), + nn.LeakyReLU(0.2, True) + ]] + + sequence += [[nn.Conv3d(nf, 1, kernel_size=kw, + stride=1, padding=padw)]] + + if use_sigmoid: + sequence += [[nn.Sigmoid()]] + + if getIntermFeat: + for n in range(len(sequence)): + setattr(self, 'model'+str(n), nn.Sequential(*sequence[n])) + else: + sequence_stream = [] + for n in range(len(sequence)): + sequence_stream += sequence[n] + self.model = nn.Sequential(*sequence_stream) + + def forward(self, input): + if self.getIntermFeat: + res = [input] + for n in range(self.n_layers+2): + model = getattr(self, 'model'+str(n)) + res.append(model(res[-1])) + return res[-1], res[1:] + else: + return self.model(input), _ diff --git a/training/vq_gan_3d/utils.py b/training/vq_gan_3d/utils.py new file mode 100644 index 0000000000000000000000000000000000000000..b4211370f48f94019ca84aa0ab18f1a9bbc765e5 --- /dev/null +++ b/training/vq_gan_3d/utils.py @@ -0,0 +1,153 @@ +""" Adapted from https://github.com/SongweiGe/TATS""" +# Copyright (c) Meta Platforms, Inc. All Rights Reserved + +import warnings +import torch +import imageio + +import math +import numpy as np + +import sys +import pdb as pdb_original +# import SimpleITK as sitk +import logging + +import imageio.core.util +logging.getLogger("imageio_ffmpeg").setLevel(logging.ERROR) + + +class ForkedPdb(pdb_original.Pdb): + """A Pdb subclass that may be used + from a forked multiprocessing child + + """ + + def interaction(self, *args, **kwargs): + _stdin = sys.stdin + try: + sys.stdin = open('/dev/stdin') + pdb_original.Pdb.interaction(self, *args, **kwargs) + finally: + sys.stdin = _stdin + + +# Shifts src_tf dim to dest dim +# i.e. shift_dim(x, 1, -1) would be (b, c, t, h, w) -> (b, t, h, w, c) +def shift_dim(x, src_dim=-1, dest_dim=-1, make_contiguous=True): + n_dims = len(x.shape) + if src_dim < 0: + src_dim = n_dims + src_dim + if dest_dim < 0: + dest_dim = n_dims + dest_dim + + assert 0 <= src_dim < n_dims and 0 <= dest_dim < n_dims + + dims = list(range(n_dims)) + del dims[src_dim] + + permutation = [] + ctr = 0 + for i in range(n_dims): + if i == dest_dim: + permutation.append(src_dim) + else: + permutation.append(dims[ctr]) + ctr += 1 + x = x.permute(permutation) + if make_contiguous: + x = x.contiguous() + return x + + +# reshapes tensor start from dim i (inclusive) +# to dim j (exclusive) to the desired shape +# e.g. if x.shape = (b, thw, c) then +# view_range(x, 1, 2, (t, h, w)) returns +# x of shape (b, t, h, w, c) +def view_range(x, i, j, shape): + shape = tuple(shape) + + n_dims = len(x.shape) + if i < 0: + i = n_dims + i + + if j is None: + j = n_dims + elif j < 0: + j = n_dims + j + + assert 0 <= i < j <= n_dims + + x_shape = x.shape + target_shape = x_shape[:i] + shape + x_shape[j:] + return x.view(target_shape) + + +def accuracy(output, target, topk=(1,)): + """Computes the accuracy over the k top predictions for the specified values of k""" + with torch.no_grad(): + maxk = max(topk) + batch_size = target.size(0) + + _, pred = output.topk(maxk, 1, True, True) + pred = pred.t() + correct = pred.eq(target.reshape(1, -1).expand_as(pred)) + + res = [] + for k in topk: + correct_k = correct[:k].reshape(-1).float().sum(0, keepdim=True) + res.append(correct_k.mul_(100.0 / batch_size)) + return res + + +def tensor_slice(x, begin, size): + assert all([b >= 0 for b in begin]) + size = [l - b if s == -1 else s + for s, b, l in zip(size, begin, x.shape)] + assert all([s >= 0 for s in size]) + + slices = [slice(b, b + s) for b, s in zip(begin, size)] + return x[slices] + + +def adopt_weight(global_step, threshold=0, value=0.): + weight = 1 + if global_step < threshold: + weight = value + return weight + +def comp_getattr(args, attr_name, default=None): + if hasattr(args, attr_name): + return getattr(args, attr_name) + else: + return default + + +def visualize_tensors(t, name=None, nest=0): + if name is not None: + print(name, "current nest: ", nest) + print("type: ", type(t)) + if 'dict' in str(type(t)): + print(t.keys()) + for k in t.keys(): + if t[k] is None: + print(k, "None") + else: + if 'Tensor' in str(type(t[k])): + print(k, t[k].shape) + elif 'dict' in str(type(t[k])): + print(k, 'dict') + visualize_tensors(t[k], name, nest + 1) + elif 'list' in str(type(t[k])): + print(k, len(t[k])) + visualize_tensors(t[k], name, nest + 1) + elif 'list' in str(type(t)): + print("list length: ", len(t)) + for t2 in t: + visualize_tensors(t2, name, nest + 1) + elif 'Tensor' in str(type(t)): + print(t.shape) + else: + print(t) + return ""