model/se3_transformer/runtime/arguments.py

# Copyright (c) 2021, NVIDIA CORPORATION & AFFILIATES. All rights reserved.
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# SPDX-FileCopyrightText: Copyright (c) 2021 NVIDIA CORPORATION & AFFILIATES
# SPDX-License-Identifier: MIT

import argparse
import pathlib

from se3_transformer.data_loading import QM9DataModule
from se3_transformer.model import SE3TransformerPooled
from se3_transformer.runtime.utils import str2bool

PARSER = argparse.ArgumentParser(description='SE(3)-Transformer')

paths = PARSER.add_argument_group('Paths')
paths.add_argument('--data_dir', type=pathlib.Path, default=pathlib.Path('./data'),
                   help='Directory where the data is located or should be downloaded')
paths.add_argument('--log_dir', type=pathlib.Path, default=pathlib.Path('/results'),
                   help='Directory where the results logs should be saved')
paths.add_argument('--dllogger_name', type=str, default='dllogger_results.json',
                   help='Name for the resulting DLLogger JSON file')
paths.add_argument('--save_ckpt_path', type=pathlib.Path, default=None,
                   help='File where the checkpoint should be saved')
paths.add_argument('--load_ckpt_path', type=pathlib.Path, default=None,
                   help='File of the checkpoint to be loaded')

optimizer = PARSER.add_argument_group('Optimizer')
optimizer.add_argument('--optimizer', choices=['adam', 'sgd', 'lamb'], default='adam')
optimizer.add_argument('--learning_rate', '--lr', dest='learning_rate', type=float, default=0.002)
optimizer.add_argument('--min_learning_rate', '--min_lr', dest='min_learning_rate', type=float, default=None)
optimizer.add_argument('--momentum', type=float, default=0.9)
optimizer.add_argument('--weight_decay', type=float, default=0.1)

PARSER.add_argument('--epochs', type=int, default=100, help='Number of training epochs')
PARSER.add_argument('--batch_size', type=int, default=240, help='Batch size')
PARSER.add_argument('--seed', type=int, default=None, help='Set a seed globally')
PARSER.add_argument('--num_workers', type=int, default=8, help='Number of dataloading workers')

PARSER.add_argument('--amp', type=str2bool, nargs='?', const=True, default=False, help='Use Automatic Mixed Precision')
PARSER.add_argument('--gradient_clip', type=float, default=None, help='Clipping of the gradient norms')
PARSER.add_argument('--accumulate_grad_batches', type=int, default=1, help='Gradient accumulation')
PARSER.add_argument('--ckpt_interval', type=int, default=-1, help='Save a checkpoint every N epochs')
PARSER.add_argument('--eval_interval', dest='eval_interval', type=int, default=1,
                    help='Do an evaluation round every N epochs')
PARSER.add_argument('--silent', type=str2bool, nargs='?', const=True, default=False,
                    help='Minimize stdout output')

PARSER.add_argument('--benchmark', type=str2bool, nargs='?', const=True, default=False,
                    help='Benchmark mode')

QM9DataModule.add_argparse_args(PARSER)
SE3TransformerPooled.add_argparse_args(PARSER)