[2024-07-24 01:36:05] PRINT [20, 30]
[2024-07-24 01:36:05] PRINT [1;34m[DBUG 2024-07-24 01:36:05][0m {
[2024-07-24 01:36:05] PRINT   "task_name": "bbbp",
[2024-07-24 01:36:05] PRINT   "batch_size": 32,
[2024-07-24 01:36:05] PRINT   "seed": 5,
[2024-07-24 01:36:05] PRINT   "epochs": 100,
[2024-07-24 01:36:05] PRINT   "patience": 10,
[2024-07-24 01:36:05] PRINT   "mode": "finetune",
[2024-07-24 01:36:05] PRINT   "split_type": "scaffold",
[2024-07-24 01:36:05] PRINT   "save_ckpt": 50,
[2024-07-24 01:36:05] PRINT   "save_model": "best_valid",
[2024-07-24 01:36:05] PRINT   "pretrain_model_path": "None",
[2024-07-24 01:36:05] PRINT   "checkpoint": "/root/autodl-tmp/data/fg_finger_sp_yw.pth",
[2024-07-24 01:36:05] PRINT   "DP": false,
[2024-07-24 01:36:05] PRINT   "optim": {
[2024-07-24 01:36:05] PRINT     "type": "adam",
[2024-07-24 01:36:05] PRINT     "init_lr": 5e-05,
[2024-07-24 01:36:05] PRINT     "init_base_lr": 0.0001,
[2024-07-24 01:36:05] PRINT     "weight_decay": 0.0001,
[2024-07-24 01:36:05] PRINT     "momentum": 0.0001
[2024-07-24 01:36:05] PRINT   },
[2024-07-24 01:36:05] PRINT   "lr_scheduler": {
[2024-07-24 01:36:05] PRINT     "type": "None",
[2024-07-24 01:36:05] PRINT     "warm_up_epoch": 10,
[2024-07-24 01:36:05] PRINT     "start_lr": 1e-05
[2024-07-24 01:36:05] PRINT   },
[2024-07-24 01:36:05] PRINT   "model": {
[2024-07-24 01:36:05] PRINT     "angle_names": "None,",
[2024-07-24 01:36:05] PRINT     "atom_embed_dim": 512,
[2024-07-24 01:36:05] PRINT     "bond_embed_dim": 512,
[2024-07-24 01:36:05] PRINT     "angle_embed_dim": 64,
[2024-07-24 01:36:05] PRINT     "num_kernel": 128,
[2024-07-24 01:36:05] PRINT     "layer_num": 6,
[2024-07-24 01:36:05] PRINT     "num_heads": 16,
[2024-07-24 01:36:05] PRINT     "bond_FG_class": 8,
[2024-07-24 01:36:05] PRINT     "hidden_size": 256,
[2024-07-24 01:36:05] PRINT     "num_tasks": "None"
[2024-07-24 01:36:05] PRINT   },
[2024-07-24 01:36:05] PRINT   "root": "/root/autodl-tmp/data/pkl",
[2024-07-24 01:36:05] PRINT   "dataset_form": "pkl",
[2024-07-24 01:36:05] PRINT   "dropout": 0.1,
[2024-07-24 01:36:05] PRINT   "dataloader_num_workers": 4,
[2024-07-24 01:36:05] PRINT   "cross_layers": 1000,
[2024-07-24 01:36:05] PRINT   "target": [
[2024-07-24 01:36:05] PRINT     "p_np"
[2024-07-24 01:36:05] PRINT   ],
[2024-07-24 01:36:05] PRINT   "task": "classification",
[2024-07-24 01:36:05] PRINT   "loss_type": "bce",
[2024-07-24 01:36:05] PRINT   "num_tasks": 1,
[2024-07-24 01:36:05] PRINT   "fg_num_": 191,
[2024-07-24 01:36:05] PRINT   "freeze_layers": 0,
[2024-07-24 01:36:05] PRINT   "loss_style": "loong_and_finger_and_yw_balanced_fg_loss"
[2024-07-24 01:36:05] PRINT }
[2024-07-24 01:36:10] PRINT load model from /root/autodl-tmp/data/fg_finger_sp_yw.pth
[2024-07-24 01:36:10] PRINT [1;32m[INFO 2024-07-24 01:36:10][0m Not Loaded Keys: (Keys in model but not in pretrained model) [
[2024-07-24 01:36:10] PRINT   "head_FG_bond.linear_seq.0.bias",
[2024-07-24 01:36:10] PRINT   "head_FG_bond.linear_seq.0.weight",
[2024-07-24 01:36:10] PRINT   "head_FG_bond.linear_seq.1.bias",
[2024-07-24 01:36:10] PRINT   "head_FG_bond.linear_seq.1.weight",
[2024-07-24 01:36:10] PRINT   "head_FG_bond.linear_seq.4.bias",
[2024-07-24 01:36:10] PRINT   "head_FG_bond.linear_seq.4.weight",
[2024-07-24 01:36:10] PRINT   "head_Graph.linear_seq.0.bias",
[2024-07-24 01:36:10] PRINT   "head_Graph.linear_seq.0.weight",
[2024-07-24 01:36:10] PRINT   "head_Graph.linear_seq.3.bias",
[2024-07-24 01:36:10] PRINT   "head_Graph.linear_seq.3.weight",
[2024-07-24 01:36:10] PRINT   "head_finger_keeping_bond.linear_seq.0.bias",
[2024-07-24 01:36:10] PRINT   "head_finger_keeping_bond.linear_seq.0.weight",
[2024-07-24 01:36:10] PRINT   "head_finger_keeping_bond.linear_seq.3.bias",
[2024-07-24 01:36:10] PRINT   "head_finger_keeping_bond.linear_seq.3.weight"
[2024-07-24 01:36:10] PRINT ]
[2024-07-24 01:36:10] PRINT [1;32m[INFO 2024-07-24 01:36:10][0m Same Keys (Loaded Keys), Though maybe not updated by optimizer:  [
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.0.layer_norm.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.0.layer_norm.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.0.transformer.self_attention.a_proj.0.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.0.transformer.self_attention.a_proj.0.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.0.transformer.self_attention.a_proj.1.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.0.transformer.self_attention.a_proj.1.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.0.transformer.self_attention.cnn.0.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.0.transformer.self_attention.cnn.0.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.0.transformer.self_attention.cnn.2.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.0.transformer.self_attention.cnn.2.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.0.transformer.self_attention.k_proj.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.0.transformer.self_attention.k_proj.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.0.transformer.self_attention.layer_norm.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.0.transformer.self_attention.layer_norm.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.0.transformer.self_attention.q_proj.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.0.transformer.self_attention.q_proj.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.0.transformer.self_attention.scale_linear.0.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.0.transformer.self_attention.scale_linear.0.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.0.transformer.self_attention.scale_linear.3.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.0.transformer.self_attention.scale_linear.3.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.0.transformer.self_attention.v_proj.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.0.transformer.self_attention.v_proj.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.0.transformer.self_ffn_layer.fc1.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.0.transformer.self_ffn_layer.fc1.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.0.transformer.self_ffn_layer.fc2.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.0.transformer.self_ffn_layer.fc2.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.0.transformer.self_ffn_layer.ffn_layer_norm.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.0.transformer.self_ffn_layer.ffn_layer_norm.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.1.layer_norm.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.1.layer_norm.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.1.transformer.self_attention.a_proj.0.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.1.transformer.self_attention.a_proj.0.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.1.transformer.self_attention.a_proj.1.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.1.transformer.self_attention.a_proj.1.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.1.transformer.self_attention.cnn.0.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.1.transformer.self_attention.cnn.0.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.1.transformer.self_attention.cnn.2.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.1.transformer.self_attention.cnn.2.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.1.transformer.self_attention.k_proj.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.1.transformer.self_attention.k_proj.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.1.transformer.self_attention.layer_norm.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.1.transformer.self_attention.layer_norm.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.1.transformer.self_attention.q_proj.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.1.transformer.self_attention.q_proj.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.1.transformer.self_attention.scale_linear.0.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.1.transformer.self_attention.scale_linear.0.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.1.transformer.self_attention.scale_linear.3.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.1.transformer.self_attention.scale_linear.3.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.1.transformer.self_attention.v_proj.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.1.transformer.self_attention.v_proj.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.1.transformer.self_ffn_layer.fc1.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.1.transformer.self_ffn_layer.fc1.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.1.transformer.self_ffn_layer.fc2.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.1.transformer.self_ffn_layer.fc2.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.1.transformer.self_ffn_layer.ffn_layer_norm.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.1.transformer.self_ffn_layer.ffn_layer_norm.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.2.layer_norm.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.2.layer_norm.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.2.transformer.self_attention.a_proj.0.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.2.transformer.self_attention.a_proj.0.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.2.transformer.self_attention.a_proj.1.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.2.transformer.self_attention.a_proj.1.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.2.transformer.self_attention.cnn.0.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.2.transformer.self_attention.cnn.0.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.2.transformer.self_attention.cnn.2.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.2.transformer.self_attention.cnn.2.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.2.transformer.self_attention.k_proj.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.2.transformer.self_attention.k_proj.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.2.transformer.self_attention.layer_norm.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.2.transformer.self_attention.layer_norm.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.2.transformer.self_attention.q_proj.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.2.transformer.self_attention.q_proj.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.2.transformer.self_attention.scale_linear.0.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.2.transformer.self_attention.scale_linear.0.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.2.transformer.self_attention.scale_linear.3.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.2.transformer.self_attention.scale_linear.3.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.2.transformer.self_attention.v_proj.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.2.transformer.self_attention.v_proj.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.2.transformer.self_ffn_layer.fc1.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.2.transformer.self_ffn_layer.fc1.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.2.transformer.self_ffn_layer.fc2.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.2.transformer.self_ffn_layer.fc2.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.2.transformer.self_ffn_layer.ffn_layer_norm.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.2.transformer.self_ffn_layer.ffn_layer_norm.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.3.layer_norm.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.3.layer_norm.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.3.transformer.self_attention.a_proj.0.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.3.transformer.self_attention.a_proj.0.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.3.transformer.self_attention.a_proj.1.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.3.transformer.self_attention.a_proj.1.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.3.transformer.self_attention.cnn.0.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.3.transformer.self_attention.cnn.0.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.3.transformer.self_attention.cnn.2.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.3.transformer.self_attention.cnn.2.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.3.transformer.self_attention.k_proj.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.3.transformer.self_attention.k_proj.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.3.transformer.self_attention.layer_norm.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.3.transformer.self_attention.layer_norm.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.3.transformer.self_attention.q_proj.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.3.transformer.self_attention.q_proj.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.3.transformer.self_attention.scale_linear.0.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.3.transformer.self_attention.scale_linear.0.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.3.transformer.self_attention.scale_linear.3.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.3.transformer.self_attention.scale_linear.3.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.3.transformer.self_attention.v_proj.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.3.transformer.self_attention.v_proj.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.3.transformer.self_ffn_layer.fc1.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.3.transformer.self_ffn_layer.fc1.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.3.transformer.self_ffn_layer.fc2.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.3.transformer.self_ffn_layer.fc2.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.3.transformer.self_ffn_layer.ffn_layer_norm.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.3.transformer.self_ffn_layer.ffn_layer_norm.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.4.layer_norm.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.4.layer_norm.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.4.transformer.self_attention.a_proj.0.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.4.transformer.self_attention.a_proj.0.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.4.transformer.self_attention.a_proj.1.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.4.transformer.self_attention.a_proj.1.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.4.transformer.self_attention.cnn.0.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.4.transformer.self_attention.cnn.0.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.4.transformer.self_attention.cnn.2.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.4.transformer.self_attention.cnn.2.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.4.transformer.self_attention.k_proj.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.4.transformer.self_attention.k_proj.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.4.transformer.self_attention.layer_norm.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.4.transformer.self_attention.layer_norm.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.4.transformer.self_attention.q_proj.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.4.transformer.self_attention.q_proj.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.4.transformer.self_attention.scale_linear.0.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.4.transformer.self_attention.scale_linear.0.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.4.transformer.self_attention.scale_linear.3.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.4.transformer.self_attention.scale_linear.3.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.4.transformer.self_attention.v_proj.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.4.transformer.self_attention.v_proj.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.4.transformer.self_ffn_layer.fc1.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.4.transformer.self_ffn_layer.fc1.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.4.transformer.self_ffn_layer.fc2.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.4.transformer.self_ffn_layer.fc2.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.4.transformer.self_ffn_layer.ffn_layer_norm.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.4.transformer.self_ffn_layer.ffn_layer_norm.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.5.layer_norm.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.5.layer_norm.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.5.transformer.self_attention.a_proj.0.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.5.transformer.self_attention.a_proj.0.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.5.transformer.self_attention.a_proj.1.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.5.transformer.self_attention.a_proj.1.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.5.transformer.self_attention.cnn.0.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.5.transformer.self_attention.cnn.0.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.5.transformer.self_attention.cnn.2.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.5.transformer.self_attention.cnn.2.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.5.transformer.self_attention.k_proj.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.5.transformer.self_attention.k_proj.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.5.transformer.self_attention.layer_norm.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.5.transformer.self_attention.layer_norm.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.5.transformer.self_attention.q_proj.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.5.transformer.self_attention.q_proj.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.5.transformer.self_attention.scale_linear.0.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.5.transformer.self_attention.scale_linear.0.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.5.transformer.self_attention.scale_linear.3.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.5.transformer.self_attention.scale_linear.3.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.5.transformer.self_attention.v_proj.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.5.transformer.self_attention.v_proj.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.5.transformer.self_ffn_layer.fc1.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.5.transformer.self_ffn_layer.fc1.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.5.transformer.self_ffn_layer.fc2.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.5.transformer.self_ffn_layer.fc2.weight",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.5.transformer.self_ffn_layer.ffn_layer_norm.bias",
[2024-07-24 01:36:10] PRINT   "EncoderAtomList.5.transformer.self_ffn_layer.ffn_layer_norm.weight",
[2024-07-24 01:36:10] PRINT   "atom_feature.embed_list.0.weight",
[2024-07-24 01:36:10] PRINT   "atom_feature.embed_list.1.weight",
[2024-07-24 01:36:10] PRINT   "atom_feature.embed_list.2.weight",
[2024-07-24 01:36:10] PRINT   "atom_feature.embed_list.3.weight",
[2024-07-24 01:36:10] PRINT   "atom_feature.embed_list.4.weight",
[2024-07-24 01:36:10] PRINT   "atom_feature.embed_list.5.weight",
[2024-07-24 01:36:10] PRINT   "atom_feature.embed_list.6.weight",
[2024-07-24 01:36:10] PRINT   "atom_feature.embed_list.7.weight",
[2024-07-24 01:36:10] PRINT   "atom_feature.embed_list.8.weight",
[2024-07-24 01:36:10] PRINT   "atom_feature.final_layer_norm.bias",
[2024-07-24 01:36:10] PRINT   "atom_feature.final_layer_norm.weight",
[2024-07-24 01:36:10] PRINT   "atom_feature.graph_embedding.weight",
[2024-07-24 01:36:10] PRINT   "atom_feature.graph_finger_print.0.bias",
[2024-07-24 01:36:10] PRINT   "atom_feature.graph_finger_print.0.weight",
[2024-07-24 01:36:10] PRINT   "atom_feature.graph_finger_print.1.bias",
[2024-07-24 01:36:10] PRINT   "atom_feature.graph_finger_print.1.weight",
[2024-07-24 01:36:10] PRINT   "atom_feature.graph_finger_print.3.bias",
[2024-07-24 01:36:10] PRINT   "atom_feature.graph_finger_print.3.weight",
[2024-07-24 01:36:10] PRINT   "atom_feature.mass_embedding.0.bias.weight",
[2024-07-24 01:36:10] PRINT   "atom_feature.mass_embedding.0.mean",
[2024-07-24 01:36:10] PRINT   "atom_feature.mass_embedding.0.mul.weight",
[2024-07-24 01:36:10] PRINT   "atom_feature.mass_embedding.0.std",
[2024-07-24 01:36:10] PRINT   "atom_feature.mass_embedding.1.bias",
[2024-07-24 01:36:10] PRINT   "atom_feature.mass_embedding.1.weight",
[2024-07-24 01:36:10] PRINT   "atom_feature.partial_charge_embedding.0.bias.weight",
[2024-07-24 01:36:10] PRINT   "atom_feature.partial_charge_embedding.0.mean",
[2024-07-24 01:36:10] PRINT   "atom_feature.partial_charge_embedding.0.mul.weight",
[2024-07-24 01:36:10] PRINT   "atom_feature.partial_charge_embedding.0.std",
[2024-07-24 01:36:10] PRINT   "atom_feature.partial_charge_embedding.1.bias",
[2024-07-24 01:36:10] PRINT   "atom_feature.partial_charge_embedding.1.weight",
[2024-07-24 01:36:10] PRINT   "atom_feature.van_der_waals_radis_embedding.0.bias.weight",
[2024-07-24 01:36:10] PRINT   "atom_feature.van_der_waals_radis_embedding.0.mean",
[2024-07-24 01:36:10] PRINT   "atom_feature.van_der_waals_radis_embedding.0.mul.weight",
[2024-07-24 01:36:10] PRINT   "atom_feature.van_der_waals_radis_embedding.0.std",
[2024-07-24 01:36:10] PRINT   "atom_feature.van_der_waals_radis_embedding.1.bias",
[2024-07-24 01:36:10] PRINT   "atom_feature.van_der_waals_radis_embedding.1.weight",
[2024-07-24 01:36:10] PRINT   "bond_feature.distance_embedding.0.bias.weight",
[2024-07-24 01:36:10] PRINT   "bond_feature.distance_embedding.0.mean",
[2024-07-24 01:36:10] PRINT   "bond_feature.distance_embedding.0.mul.weight",
[2024-07-24 01:36:10] PRINT   "bond_feature.distance_embedding.0.std",
[2024-07-24 01:36:10] PRINT   "bond_feature.distance_embedding.1.bias",
[2024-07-24 01:36:10] PRINT   "bond_feature.distance_embedding.1.weight",
[2024-07-24 01:36:10] PRINT   "bond_feature.edge_type_embed.weight",
[2024-07-24 01:36:10] PRINT   "bond_feature.embed_list.0.weight",
[2024-07-24 01:36:10] PRINT   "bond_feature.embed_list.1.weight",
[2024-07-24 01:36:10] PRINT   "bond_feature.embed_list.2.weight",
[2024-07-24 01:36:10] PRINT   "bond_feature.embed_list.3.weight",
[2024-07-24 01:36:10] PRINT   "bond_feature.embed_list.4.weight",
[2024-07-24 01:36:10] PRINT   "bond_feature.graph_embedding.weight",
[2024-07-24 01:36:10] PRINT   "head_FG_atom.linear_seq.0.bias",
[2024-07-24 01:36:10] PRINT   "head_FG_atom.linear_seq.0.weight",
[2024-07-24 01:36:10] PRINT   "head_FG_atom.linear_seq.1.bias",
[2024-07-24 01:36:10] PRINT   "head_FG_atom.linear_seq.1.weight",
[2024-07-24 01:36:10] PRINT   "head_FG_atom.linear_seq.4.bias",
[2024-07-24 01:36:10] PRINT   "head_FG_atom.linear_seq.4.weight",
[2024-07-24 01:36:10] PRINT   "head_finger_keeping_atom.linear_seq.0.bias",
[2024-07-24 01:36:10] PRINT   "head_finger_keeping_atom.linear_seq.0.weight",
[2024-07-24 01:36:10] PRINT   "head_finger_keeping_atom.linear_seq.3.bias",
[2024-07-24 01:36:10] PRINT   "head_finger_keeping_atom.linear_seq.3.weight"
[2024-07-24 01:36:10] PRINT ]
[2024-07-24 01:36:10] PRINT [1;32m[INFO 2024-07-24 01:36:10][0m Not Used Keys (Keys in pretrained model but not in model):  [
[2024-07-24 01:36:10] PRINT   "head_pair_distances.linear_in.0.bias",
[2024-07-24 01:36:10] PRINT   "head_pair_distances.linear_in.0.weight",
[2024-07-24 01:36:10] PRINT   "head_pair_distances.linear_in.2.bias",
[2024-07-24 01:36:10] PRINT   "head_pair_distances.linear_in.2.weight",
[2024-07-24 01:36:10] PRINT   "head_pair_distances.linear_out1.bias",
[2024-07-24 01:36:10] PRINT   "head_pair_distances.linear_out1.weight",
[2024-07-24 01:36:10] PRINT   "head_pair_distances.linear_out2.bias",
[2024-07-24 01:36:10] PRINT   "head_pair_distances.linear_out2.weight"
[2024-07-24 01:36:10] PRINT ]
[2024-07-24 01:36:12] PRINT [1;32m[INFO 2024-07-24 01:36:12][0m Using FG style: new, total fg num: 191
[2024-07-24 01:36:22] PRINT train_loss:0.787799338499705 valid_loss:0.8681270480155945 test_loss:1.110017546585628
[2024-07-24 01:36:22] PRINT train_auc:0.749386727809906 valid_auc:0.9709821343421936 test_auc:0.7131708264350891
[2024-07-24 01:36:31] PRINT train_loss:0.7347804623491624 valid_loss:0.8295165044920785 test_loss:1.303814138684954
[2024-07-24 01:36:31] PRINT train_auc:0.9094602465629578 valid_auc:0.9661296606063843 test_auc:0.7215531468391418
[2024-07-24 01:36:39] PRINT train_loss:0.7299789225353914 valid_loss:0.81777081319264 test_loss:1.2967530488967896
[2024-07-24 01:36:39] PRINT train_auc:0.93502277135849 valid_auc:0.9727290272712708 test_auc:0.740341067314148
[2024-07-24 01:36:46] PRINT train_loss:0.7668111020443487 valid_loss:0.9553220016615731 test_loss:1.7476520878928048
[2024-07-24 01:36:46] PRINT train_auc:0.9550284147262573 valid_auc:0.9695264101028442 test_auc:0.7328258752822876
[2024-07-24 01:36:54] PRINT train_loss:0.7824120007309259 valid_loss:0.9657198105539594 test_loss:1.7052740028926305
[2024-07-24 01:36:54] PRINT train_auc:0.9716166257858276 valid_auc:0.9667119383811951 test_auc:0.7245399355888367
[2024-07-24 01:37:00] PRINT train_loss:0.7655706604321798 valid_loss:0.9623057671955654 test_loss:1.7598471471241541
[2024-07-24 01:37:00] PRINT train_auc:0.9798914790153503 valid_auc:0.9631211161613464 test_auc:0.7424607276916504
[2024-07-24 01:37:08] PRINT train_loss:0.7424026739363577 valid_loss:1.0149663942200797 test_loss:1.8434959650039673
[2024-07-24 01:37:08] PRINT train_auc:0.985394299030304 valid_auc:0.961568295955658 test_auc:0.7152904868125916
[2024-07-24 01:37:15] PRINT train_loss:0.7208319364809522 valid_loss:1.0823602335793632 test_loss:2.1538589852196828
[2024-07-24 01:37:15] PRINT train_auc:0.98747718334198 valid_auc:0.9628299474716187 test_auc:0.7219385504722595
[2024-07-24 01:37:23] PRINT train_loss:0.704269686165978 valid_loss:1.1754950625555856 test_loss:2.381912248475211
[2024-07-24 01:37:23] PRINT train_auc:0.9915991425514221 valid_auc:0.9607919454574585 test_auc:0.7209750413894653
[2024-07-24 01:37:30] PRINT train_loss:0.6852483714328093 valid_loss:1.1740365028381348 test_loss:2.4555364847183228
[2024-07-24 01:37:30] PRINT train_auc:0.9955102801322937 valid_auc:0.9632181525230408 test_auc:0.7152904868125916
[2024-07-24 01:37:38] PRINT train_loss:0.701837351509169 valid_loss:1.2738788979394096 test_loss:2.5047034536089217
[2024-07-24 01:37:38] PRINT train_auc:0.9944868683815002 valid_auc:0.9589479565620422 test_auc:0.7169284224510193
[2024-07-24 01:37:46] PRINT train_loss:0.684061958509333 valid_loss:1.2846118892942155 test_loss:2.5109127249036516
[2024-07-24 01:37:46] PRINT train_auc:0.9967805743217468 valid_auc:0.9628299474716187 test_auc:0.7116292715072632
[2024-07-24 01:37:54] PRINT Early stop!
[2024-07-24 01:37:54] PRINT best_epoch=3
[2024-07-24 01:37:54] PRINT best_val_score=0.972729
[2024-07-24 01:37:54] PRINT best_test_score=0.740341
[2024-07-24 01:37:54] PRINT best_val_metric:0.9727290272712708	best_test_metric:0.7424607276916504	true_test_metric:0.740341067314148