nohup: ignoring input 2026-08-07 06:43:53.431 | INFO | lnp_ml.config::11 - PROJ_ROOT path is: /home/gongruyi/lnp_ml 2026-08-07 06:43:53.749 | INFO  | __main__:main:273 - Using device: cuda | seed: 42 2026-08-07 06:43:53.749 | INFO  | __main__:main:277 - Loading train data from /home/gongruyi/lnp_ml/data/processed/train_pretrain.parquet 2026-08-07 06:43:54.598 | INFO  | __main__:main:281 - Loading val data from /home/gongruyi/lnp_ml/data/processed/val_pretrain.parquet 2026-08-07 06:43:54.622 | INFO  | __main__:main:285 - Train samples: 8236, Val samples: 1454 2026-08-07 06:43:54.623 | INFO  | __main__:main:301 - Auto-detecting MPNN ensemble from /home/gongruyi/lnp_ml/models/mpnn/all_amine_split_for_LiON 2026-08-07 06:43:54.624 | INFO  | __main__:main:303 - Found 5 MPNN models 2026-08-07 06:43:54.624 | INFO  | __main__:main:308 - Creating model (use_mpnn=True, use_moe=False, use_llm=False)... 2026-08-07 06:43:54.661 | INFO  | __main__:main:346 - Model parameters: 3,961,386 total, 3,961,386 trainable 2026-08-07 06:43:54.663 | INFO  | __main__:warmup_cache:64 - Warming up RDKit cache for 7493 unique SMILES... Cache warmup: 0%| | 0/30 [00:00 New best model (val_loss=0.7837) Epoch 2 [Train]: 0%| | 0/129 [00:00 New best model (val_loss=0.7153) Epoch 3 [Train]: 0%| | 0/129 [00:00 New best model (val_loss=0.6935) Epoch 5 [Train]: 0%| | 0/129 [00:00 New best model (val_loss=0.6741) Epoch 6 [Train]: 0%| | 0/129 [00:00 New best model (val_loss=0.6682) Epoch 11 [Train]: 0%| | 0/129 [00:00 New best model (val_loss=0.6577) Epoch 18 [Train]: 0%| | 0/129 [00:00 New best model (val_loss=0.6451) Epoch 22 [Train]: 0%| | 0/129 [00:00