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torchmdnet/scripts/train.py

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@@ -21,7 +21,13 @@
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from torchmdnet.models import output_modules
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from torchmdnet.models.model import create_prior_models
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from torchmdnet.models.utils import rbf_class_mapping, act_class_mapping, dtype_mapping
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from torchmdnet.utils import LoadFromFile, LoadFromCheckpoint, save_argparse, number, check_logs
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from torchmdnet.utils import (
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LoadFromFile,
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LoadFromCheckpoint,
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save_argparse,
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number,
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check_logs,
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)
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from lightning_utilities.core.rank_zero import rank_zero_warn
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@@ -178,10 +184,11 @@ def main():
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auto_insert_metric_name=False,
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)
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early_stopping = EarlyStopping(val_loss_name, patience=args.early_stopping_patience)
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csv_logger = CSVLogger(args.log_dir, name="", version="")
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check_logs(csv_logger)
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_logger = [csv_logger]
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if args.wandb_use:
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wandb_logger = WandbLogger(
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project=args.wandb_project,

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