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prot2token

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fluorescence model checkpoint

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  1. fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth +3 -0
  2. fluorescence/2024-04-23__18-20-05/config.yaml +119 -0
  3. fluorescence/2024-04-23__18-20-05/decoder_tokenizer.yaml +17 -0
  4. fluorescence/2024-04-23__18-20-05/logs.txt +547 -0
fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth ADDED
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+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:49ea5da0e8fd978a290683fb6b228fde7a69701c62b5579e7ae1240933a415f8
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+ size 5571632394
fluorescence/2024-04-23__18-20-05/config.yaml ADDED
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+ fix_seed: 0
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+ checkpoints_every: 64
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+ tensorboard_log: True
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+ tqdm_progress_bar: False
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+ result_path: ./results/fluorescence/
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+
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+ resume:
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+ resume: False
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+ resume_path: /path/to/checkpoint.pth
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+ restart_optimizer: True
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+ handle_shape_missmatch: True
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+
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+ prot2token_model:
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+ compile_model: False
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+ positional_encoding_type: learned # absolute, learned
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+ protein_encoder:
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+ model_name: facebook/esm2_t33_650M_UR50D # facebook/esm2_t33_650M_UR50D, facebook/esm2_t30_150M_UR50D, facebook/esm2_t12_35M_UR50D, facebook/esm2_t6_8M_UR50D, Rostlab/prot_t5_base_mt_uniref50
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+ max_len: 1024
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+ drop_positional_encoding: True
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+ quantization_4_bit: False # use with tune_embedding enabled
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+ tune_embedding: False
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+ fine_tune:
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+ enable: True
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+ last_layers_trainable: 6
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+ lora:
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+ enable: False
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+ r: 8
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+ lora_alpha: 32
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+ lora_dropout: 0.05
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+ molecule_encoder:
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+ enable: True
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+ model_name: gayane/BARTSmiles
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+ max_len: 128
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+ drop_positional_encoding: True
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+ tune_embedding: False
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+ fine_tune:
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+ enable: True
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+ last_layers_trainable: 1
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+ decoder:
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+ dimension: 640
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+ dim_feedforward: 1280
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+ num_heads: 8
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+ num_layers: 8
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+ max_len: 32
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+ activation_function: gelu
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+
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+ train_settings:
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+ skip: False
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+ data_path: /path/to/dataset/
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+ num_epochs: 6
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+ start_metric_epoch: 3
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+ shuffle: True
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+ loss: crossentropy # crossentropy or focal
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+ sample_weight: True
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+ task_weight: False
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+ mixed_precision: bf16 # no, fp16, bf16, fp8
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+ device: cuda
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+ batch_size: 16
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+ random_masking: 0.05 # 0 to 1.0
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+ num_workers: 0
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+ grad_accumulation: 32
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+ max_task_samples: 250000
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+
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+ valid_settings:
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+ data_path: /path/to/dataset/
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+ do_every: 1
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+ batch_size: 1
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+ num_workers: 0
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+
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+ test_settings:
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+ enable: True
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+ data_path: /mnt/hdd8/mehdi/datasets/Joint_training/
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+ batch_size: 1
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+ num_workers: 0
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+ monitoring_metrics:
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+ fluorescence: spearman
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+ stability: spearman
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+ protein_ligand_affinity: rmse
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+ human_ppi: f1
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+ structure_similarity: spearman
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+ protein_protein_interface: auc
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+ enzyme_reaction: f1
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+ fold: f1
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+ localization_deeploc: macro_f1
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+ secondary_structure: accuracy
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+
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+ optimizer:
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+ name: adam
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+ lr: 5e-5
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+ weight_decouple: True
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+ weight_decay: 1e-2
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+ eps: 1e-16
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+ beta_1: 0.9
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+ beta_2: 0.999
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+ use_8bit_adam: False
96
+ grad_clip_norm: 1
97
+ decay:
98
+ warmup: 256
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+ min_lr: 1e-6
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+ gamma: 0.2
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+ num_restarts: 1
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+
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+ tasks:
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+ phosphorylation: False
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+ localization: False
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+ localization_deeploc: False
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+ fold: False
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+ enzyme_reaction: False
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+ human_ppi: False
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+ structure_similarity: False
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+ protein_protein_interface: False # decoder max length: 210
112
+ protein_ligand_affinity: True
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+ fluorescence: True
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+ stability: False
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+ amino_to_fold_seek: False # decoder max length: max input length + 1
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+ secondary_structure: False # decoder max length: max input length + 1
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+ gene_ontology: False # decoder max length: 625
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+ enzyme_commission: False # decoder max length: 47
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+ auxiliary: False
fluorescence/2024-04-23__18-20-05/decoder_tokenizer.yaml ADDED
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+ .: 16
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+ '0': 6
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+ '1': 7
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+ '2': 8
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+ '3': 9
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+ '4': 10
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+ '5': 11
8
+ '6': 12
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+ '7': 13
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+ '8': 14
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+ '9': 15
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+ <bos>: 1
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+ <eos>: 2
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+ <pad>: 0
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+ <sep>: 3
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+ <task_fluorescence>: 4
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+ <task_protein_ligand_affinity>: 5
fluorescence/2024-04-23__18-20-05/logs.txt ADDED
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+ 2024-04-23 18:26:45,466 - <task_fluorescence>: remaining samples: 21446
2
+ 2024-04-23 18:26:45,572 - <task_protein_ligand_affinity>: remaining samples: 16434
3
+ 2024-04-23 18:28:22,677 - <task_fluorescence>: remaining samples: 5362
4
+ 2024-04-23 18:28:22,851 - <task_protein_ligand_affinity>: remaining samples: 937
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+ 2024-04-23 18:36:59,470 - <task_fluorescence>: remaining samples: 27217
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+ 2024-04-23 18:36:59,480 - <task_protein_ligand_affinity>: remaining samples: 285
7
+ 2024-04-23 18:36:59,481 - preparing dataloaders are done
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+ 2024-04-23 18:37:03,074 - protein encoder trainable params: 118,887,040 || all params: 653,173,781 || trainable%: 18.20144094240672
9
+ 2024-04-23 18:37:04,468 - molecule encoder trainable params: 13,252,224 || all params: 354,691,712 || trainable%: 3.736265481162413
10
+ 2024-04-23 18:37:04,527 - decoder trainable params: 40,187,537 || all params: 40,187,537 || trainable%: 100.0
11
+ 2024-04-23 18:37:04,530 - supermodel trainable params: 172,326,801 || all params: 1,048,053,030 || trainable%: 16.442565029366882
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+ 2024-04-23 18:37:04,530 - preparing model is done
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+ 2024-04-23 18:37:04,533 - preparing optimizer is done
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+ 2024-04-23 18:37:05,169 - number of train steps per epoch: 74
15
+ 2024-04-23 18:37:05,169 - number of fluorescence valid steps per epoch: 5362
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+ 2024-04-23 18:37:05,169 - number of protein_ligand_affinity valid steps per epoch: 937
17
+ 2024-04-23 19:05:43,587 - epoch 1/64 - steps 74, - time 1718.42s, train loss 0.42590854
18
+ 2024-04-23 19:34:18,866 - epoch 2/64 - steps 74, - time 1715.28s, train loss 0.2870889
19
+ 2024-04-23 20:03:12,182 - epoch 3/64 - steps 74, - time 1732.9s, train loss 0.27175964
20
+ 2024-04-23 20:03:12,183 - train fluorescence spearman p -0.0731, mae 0.2009, number of correct prediction 21319
21
+ 2024-04-23 20:03:12,183 - train protein_ligand_affinity rmse 1.8769, number of correct prediction 16355
22
+ 2024-04-23 20:12:00,336 - evaluation dataset 1 - steps 5362 - time 528.02s, valid loss 0.27813866
23
+ 2024-04-23 20:12:00,337 - valid fluorescence spearman p 0.0269, mae 0.1811, number of correct prediction 5362
24
+ 2024-04-23 20:12:04,012 - new best spearman for fluorescence: 0.02689
25
+ 2024-04-23 20:12:04,012 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth
26
+ 2024-04-23 20:13:32,605 - evaluation dataset 2 - steps 937 - time 88.59s, valid loss 0.28005894
27
+ 2024-04-23 20:13:32,605 - valid protein_ligand_affinity rmse 1.9212, number of correct prediction 937
28
+ 2024-04-23 20:13:36,217 - new best rmse for protein_ligand_affinity: 1.921
29
+ 2024-04-23 20:13:36,217 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_protein_ligand_affinity_rmse.pth
30
+ 2024-04-23 20:42:18,702 - epoch 4/64 - steps 74, - time 1722.09s, train loss 0.26737789
31
+ 2024-04-23 20:42:18,703 - train fluorescence spearman p -0.0618, mae 0.2007, number of correct prediction 21317
32
+ 2024-04-23 20:42:18,703 - train protein_ligand_affinity rmse 1.8617, number of correct prediction 16348
33
+ 2024-04-23 20:50:58,067 - evaluation dataset 1 - steps 5362 - time 519.24s, valid loss 0.27507517
34
+ 2024-04-23 20:50:58,068 - valid fluorescence spearman p 0.0, mae 0.1926, number of correct prediction 5362
35
+ 2024-04-23 20:52:26,603 - evaluation dataset 2 - steps 937 - time 88.53s, valid loss 0.27828942
36
+ 2024-04-23 20:52:26,605 - valid protein_ligand_affinity rmse 1.8568, number of correct prediction 937
37
+ 2024-04-23 20:52:30,575 - new best rmse for protein_ligand_affinity: 1.857
38
+ 2024-04-23 20:52:30,575 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_protein_ligand_affinity_rmse.pth
39
+ 2024-04-23 21:21:01,289 - epoch 5/64 - steps 74, - time 1710.32s, train loss 0.26355529
40
+ 2024-04-23 21:21:01,289 - train fluorescence spearman p -0.0496, mae 0.1998, number of correct prediction 21301
41
+ 2024-04-23 21:21:01,291 - train protein_ligand_affinity rmse 1.8654, number of correct prediction 16280
42
+ 2024-04-23 21:29:38,471 - evaluation dataset 1 - steps 5362 - time 517.05s, valid loss 0.27573812
43
+ 2024-04-23 21:29:38,471 - valid fluorescence spearman p 0.0631, mae 0.1854, number of correct prediction 5362
44
+ 2024-04-23 21:29:42,085 - new best spearman for fluorescence: 0.06309
45
+ 2024-04-23 21:29:42,085 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth
46
+ 2024-04-23 21:31:10,183 - evaluation dataset 2 - steps 937 - time 88.1s, valid loss 0.27864712
47
+ 2024-04-23 21:31:10,184 - valid protein_ligand_affinity rmse 1.7926, number of correct prediction 937
48
+ 2024-04-23 21:31:13,794 - new best rmse for protein_ligand_affinity: 1.793
49
+ 2024-04-23 21:31:13,794 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_protein_ligand_affinity_rmse.pth
50
+ 2024-04-23 21:59:46,843 - epoch 6/64 - steps 74, - time 1712.66s, train loss 0.26250129
51
+ 2024-04-23 21:59:46,844 - train fluorescence spearman p -0.0687, mae 0.2006, number of correct prediction 21313
52
+ 2024-04-23 21:59:46,844 - train protein_ligand_affinity rmse 1.7948, number of correct prediction 16315
53
+ 2024-04-23 22:08:25,621 - evaluation dataset 1 - steps 5362 - time 518.65s, valid loss 0.27334648
54
+ 2024-04-23 22:08:25,622 - valid fluorescence spearman p 0.1997, mae 0.1826, number of correct prediction 5362
55
+ 2024-04-23 22:08:29,225 - new best spearman for fluorescence: 0.1997
56
+ 2024-04-23 22:08:29,225 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth
57
+ 2024-04-23 22:09:57,061 - evaluation dataset 2 - steps 937 - time 87.83s, valid loss 0.28312408
58
+ 2024-04-23 22:09:57,061 - valid protein_ligand_affinity rmse 1.759, number of correct prediction 937
59
+ 2024-04-23 22:10:00,666 - new best rmse for protein_ligand_affinity: 1.759
60
+ 2024-04-23 22:10:00,666 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_protein_ligand_affinity_rmse.pth
61
+ 2024-04-23 22:38:32,223 - epoch 7/64 - steps 74, - time 1711.17s, train loss 0.25802461
62
+ 2024-04-23 22:38:32,223 - train fluorescence spearman p -0.0581, mae 0.2002, number of correct prediction 21297
63
+ 2024-04-23 22:38:32,223 - train protein_ligand_affinity rmse 1.7742, number of correct prediction 16286
64
+ 2024-04-23 22:47:10,917 - evaluation dataset 1 - steps 5362 - time 518.56s, valid loss 0.27571382
65
+ 2024-04-23 22:47:10,918 - valid fluorescence spearman p 0.0, mae 0.193, number of correct prediction 5362
66
+ 2024-04-23 22:48:39,015 - evaluation dataset 2 - steps 937 - time 88.09s, valid loss 0.28292969
67
+ 2024-04-23 22:48:39,015 - valid protein_ligand_affinity rmse 1.7524, number of correct prediction 937
68
+ 2024-04-23 22:48:42,612 - new best rmse for protein_ligand_affinity: 1.752
69
+ 2024-04-23 22:48:42,612 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_protein_ligand_affinity_rmse.pth
70
+ 2024-04-23 23:17:16,514 - epoch 8/64 - steps 74, - time 1713.51s, train loss 0.25506509
71
+ 2024-04-23 23:17:16,515 - train fluorescence spearman p -0.0622, mae 0.2006, number of correct prediction 21292
72
+ 2024-04-23 23:17:16,515 - train protein_ligand_affinity rmse 1.7134, number of correct prediction 16296
73
+ 2024-04-23 23:25:56,165 - evaluation dataset 1 - steps 5362 - time 519.52s, valid loss 0.27327318
74
+ 2024-04-23 23:25:56,167 - valid fluorescence spearman p 0.1131, mae 0.1839, number of correct prediction 5362
75
+ 2024-04-23 23:27:24,328 - evaluation dataset 2 - steps 937 - time 88.16s, valid loss 0.29260973
76
+ 2024-04-23 23:27:24,329 - valid protein_ligand_affinity rmse 1.6123, number of correct prediction 937
77
+ 2024-04-23 23:27:28,308 - new best rmse for protein_ligand_affinity: 1.612
78
+ 2024-04-23 23:27:28,308 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_protein_ligand_affinity_rmse.pth
79
+ 2024-04-23 23:55:59,183 - epoch 9/64 - steps 74, - time 1710.48s, train loss 0.25142569
80
+ 2024-04-23 23:55:59,183 - train fluorescence spearman p -0.0687, mae 0.2007, number of correct prediction 21295
81
+ 2024-04-23 23:55:59,183 - train protein_ligand_affinity rmse 1.6613, number of correct prediction 16321
82
+ 2024-04-24 00:04:37,703 - evaluation dataset 1 - steps 5362 - time 518.39s, valid loss 0.27387769
83
+ 2024-04-24 00:04:37,704 - valid fluorescence spearman p 0.2085, mae 0.1825, number of correct prediction 5362
84
+ 2024-04-24 00:04:41,275 - new best spearman for fluorescence: 0.2085
85
+ 2024-04-24 00:04:41,275 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth
86
+ 2024-04-24 00:06:08,204 - evaluation dataset 2 - steps 937 - time 86.93s, valid loss 0.31493859
87
+ 2024-04-24 00:06:08,204 - valid protein_ligand_affinity rmse 1.5606, number of correct prediction 937
88
+ 2024-04-24 00:06:11,791 - new best rmse for protein_ligand_affinity: 1.561
89
+ 2024-04-24 00:06:11,792 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_protein_ligand_affinity_rmse.pth
90
+ 2024-04-24 00:35:24,472 - epoch 10/64 - steps 74, - time 1752.29s, train loss 0.24708135
91
+ 2024-04-24 00:35:24,487 - train fluorescence spearman p -0.0503, mae 0.2005, number of correct prediction 21304
92
+ 2024-04-24 00:35:24,487 - train protein_ligand_affinity rmse 1.6277, number of correct prediction 16339
93
+ 2024-04-24 00:44:04,189 - evaluation dataset 1 - steps 5362 - time 519.57s, valid loss 0.27453043
94
+ 2024-04-24 00:44:04,189 - valid fluorescence spearman p 0.1046, mae 0.19, number of correct prediction 5362
95
+ 2024-04-24 00:45:32,259 - evaluation dataset 2 - steps 937 - time 88.07s, valid loss 0.32167012
96
+ 2024-04-24 00:45:32,260 - valid protein_ligand_affinity rmse 1.6356, number of correct prediction 937
97
+ 2024-04-24 01:14:04,433 - epoch 11/64 - steps 74, - time 1711.77s, train loss 0.24156809
98
+ 2024-04-24 01:14:04,433 - train fluorescence spearman p -0.0344, mae 0.2005, number of correct prediction 21296
99
+ 2024-04-24 01:14:04,433 - train protein_ligand_affinity rmse 1.5726, number of correct prediction 16316
100
+ 2024-04-24 01:22:43,038 - evaluation dataset 1 - steps 5362 - time 518.48s, valid loss 0.27641435
101
+ 2024-04-24 01:22:43,038 - valid fluorescence spearman p 0.0269, mae 0.1928, number of correct prediction 5362
102
+ 2024-04-24 01:24:10,357 - evaluation dataset 2 - steps 937 - time 87.32s, valid loss 0.33021728
103
+ 2024-04-24 01:24:10,357 - valid protein_ligand_affinity rmse 1.4985, number of correct prediction 937
104
+ 2024-04-24 01:24:13,945 - new best rmse for protein_ligand_affinity: 1.498
105
+ 2024-04-24 01:24:13,945 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_protein_ligand_affinity_rmse.pth
106
+ 2024-04-24 01:52:57,315 - epoch 12/64 - steps 74, - time 1722.96s, train loss 0.23615249
107
+ 2024-04-24 01:52:57,315 - train fluorescence spearman p -0.011, mae 0.1931, number of correct prediction 21297
108
+ 2024-04-24 01:52:57,315 - train protein_ligand_affinity rmse 1.523, number of correct prediction 16324
109
+ 2024-04-24 02:01:35,544 - evaluation dataset 1 - steps 5362 - time 518.1s, valid loss 0.2744529
110
+ 2024-04-24 02:01:35,545 - valid fluorescence spearman p 0.3024, mae 0.1735, number of correct prediction 5362
111
+ 2024-04-24 02:01:39,146 - new best spearman for fluorescence: 0.3024
112
+ 2024-04-24 02:01:39,147 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth
113
+ 2024-04-24 02:03:06,035 - evaluation dataset 2 - steps 937 - time 86.89s, valid loss 0.37133408
114
+ 2024-04-24 02:03:06,035 - valid protein_ligand_affinity rmse 1.5812, number of correct prediction 937
115
+ 2024-04-24 02:31:46,279 - epoch 13/64 - steps 74, - time 1719.83s, train loss 0.23025315
116
+ 2024-04-24 02:31:46,281 - train fluorescence spearman p 0.0246, mae 0.1642, number of correct prediction 21302
117
+ 2024-04-24 02:31:46,281 - train protein_ligand_affinity rmse 1.492, number of correct prediction 16316
118
+ 2024-04-24 02:40:24,109 - evaluation dataset 1 - steps 5362 - time 517.7s, valid loss 0.2721026
119
+ 2024-04-24 02:40:24,109 - valid fluorescence spearman p 0.4944, mae 0.1262, number of correct prediction 5362
120
+ 2024-04-24 02:40:27,728 - new best spearman for fluorescence: 0.4944
121
+ 2024-04-24 02:40:27,729 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth
122
+ 2024-04-24 02:41:54,821 - evaluation dataset 2 - steps 937 - time 87.09s, valid loss 0.38137148
123
+ 2024-04-24 02:41:54,821 - valid protein_ligand_affinity rmse 1.5796, number of correct prediction 937
124
+ 2024-04-24 03:10:37,274 - epoch 14/64 - steps 74, - time 1722.03s, train loss 0.22488555
125
+ 2024-04-24 03:10:37,275 - train fluorescence spearman p 0.0602, mae 0.1426, number of correct prediction 21301
126
+ 2024-04-24 03:10:37,275 - train protein_ligand_affinity rmse 1.4549, number of correct prediction 16324
127
+ 2024-04-24 03:19:15,343 - evaluation dataset 1 - steps 5362 - time 517.94s, valid loss 0.27112807
128
+ 2024-04-24 03:19:15,343 - valid fluorescence spearman p 0.5315, mae 0.1127, number of correct prediction 5362
129
+ 2024-04-24 03:19:18,928 - new best spearman for fluorescence: 0.5315
130
+ 2024-04-24 03:19:18,929 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth
131
+ 2024-04-24 03:20:45,849 - evaluation dataset 2 - steps 937 - time 86.92s, valid loss 0.40028479
132
+ 2024-04-24 03:20:45,849 - valid protein_ligand_affinity rmse 1.5982, number of correct prediction 937
133
+ 2024-04-24 03:49:28,645 - epoch 15/64 - steps 74, - time 1722.38s, train loss 0.22050681
134
+ 2024-04-24 03:49:28,646 - train fluorescence spearman p 0.0722, mae 0.1313, number of correct prediction 21293
135
+ 2024-04-24 03:49:28,646 - train protein_ligand_affinity rmse 1.4093, number of correct prediction 16301
136
+ 2024-04-24 03:58:05,391 - evaluation dataset 1 - steps 5362 - time 516.62s, valid loss 0.27081638
137
+ 2024-04-24 03:58:05,392 - valid fluorescence spearman p 0.5557, mae 0.0981, number of correct prediction 5362
138
+ 2024-04-24 03:58:08,985 - new best spearman for fluorescence: 0.5557
139
+ 2024-04-24 03:58:08,986 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth
140
+ 2024-04-24 03:59:36,425 - evaluation dataset 2 - steps 937 - time 87.44s, valid loss 0.4061299
141
+ 2024-04-24 03:59:36,425 - valid protein_ligand_affinity rmse 1.525, number of correct prediction 937
142
+ 2024-04-24 04:28:19,660 - epoch 16/64 - steps 74, - time 1722.8s, train loss 0.21607884
143
+ 2024-04-24 04:28:19,660 - train fluorescence spearman p 0.1425, mae 0.12, number of correct prediction 21300
144
+ 2024-04-24 04:28:19,660 - train protein_ligand_affinity rmse 1.3887, number of correct prediction 16319
145
+ 2024-04-24 04:36:57,910 - evaluation dataset 1 - steps 5362 - time 518.12s, valid loss 0.26895298
146
+ 2024-04-24 04:36:57,910 - valid fluorescence spearman p 0.6574, mae 0.0923, number of correct prediction 5362
147
+ 2024-04-24 04:37:01,501 - new best spearman for fluorescence: 0.6574
148
+ 2024-04-24 04:37:01,502 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth
149
+ 2024-04-24 04:38:28,300 - evaluation dataset 2 - steps 937 - time 86.8s, valid loss 0.42888639
150
+ 2024-04-24 04:38:28,300 - valid protein_ligand_affinity rmse 1.6167, number of correct prediction 937
151
+ 2024-04-24 05:07:10,979 - epoch 17/64 - steps 74, - time 1722.24s, train loss 0.21258388
152
+ 2024-04-24 05:07:10,979 - train fluorescence spearman p 0.2017, mae 0.1134, number of correct prediction 21310
153
+ 2024-04-24 05:07:10,979 - train protein_ligand_affinity rmse 1.3559, number of correct prediction 16319
154
+ 2024-04-24 05:15:48,667 - evaluation dataset 1 - steps 5362 - time 517.56s, valid loss 0.27029905
155
+ 2024-04-24 05:15:48,668 - valid fluorescence spearman p 0.5404, mae 0.091, number of correct prediction 5362
156
+ 2024-04-24 05:17:16,363 - evaluation dataset 2 - steps 937 - time 87.69s, valid loss 0.44944342
157
+ 2024-04-24 05:17:16,364 - valid protein_ligand_affinity rmse 1.5852, number of correct prediction 937
158
+ 2024-04-24 05:46:00,475 - epoch 18/64 - steps 74, - time 1723.66s, train loss 0.20867192
159
+ 2024-04-24 05:46:00,476 - train fluorescence spearman p 0.2426, mae 0.1085, number of correct prediction 21320
160
+ 2024-04-24 05:46:00,476 - train protein_ligand_affinity rmse 1.3219, number of correct prediction 16335
161
+ 2024-04-24 05:54:38,596 - evaluation dataset 1 - steps 5362 - time 517.99s, valid loss 0.2703895
162
+ 2024-04-24 05:54:38,597 - valid fluorescence spearman p 0.6832, mae 0.0841, number of correct prediction 5362
163
+ 2024-04-24 05:54:42,222 - new best spearman for fluorescence: 0.6832
164
+ 2024-04-24 05:54:42,223 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth
165
+ 2024-04-24 05:56:09,719 - evaluation dataset 2 - steps 937 - time 87.49s, valid loss 0.4681534
166
+ 2024-04-24 05:56:09,719 - valid protein_ligand_affinity rmse 1.5253, number of correct prediction 937
167
+ 2024-04-24 06:24:52,939 - epoch 19/64 - steps 74, - time 1722.76s, train loss 0.20513701
168
+ 2024-04-24 06:24:52,939 - train fluorescence spearman p 0.31, mae 0.0985, number of correct prediction 21321
169
+ 2024-04-24 06:24:52,939 - train protein_ligand_affinity rmse 1.2844, number of correct prediction 16328
170
+ 2024-04-24 06:33:28,739 - evaluation dataset 1 - steps 5362 - time 515.67s, valid loss 0.27599646
171
+ 2024-04-24 06:33:28,739 - valid fluorescence spearman p 0.7071, mae 0.0827, number of correct prediction 5362
172
+ 2024-04-24 06:33:32,365 - new best spearman for fluorescence: 0.7071
173
+ 2024-04-24 06:33:32,365 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth
174
+ 2024-04-24 06:34:59,058 - evaluation dataset 2 - steps 937 - time 86.69s, valid loss 0.485428
175
+ 2024-04-24 06:34:59,058 - valid protein_ligand_affinity rmse 1.5416, number of correct prediction 937
176
+ 2024-04-24 07:03:42,895 - epoch 20/64 - steps 74, - time 1723.38s, train loss 0.20214989
177
+ 2024-04-24 07:03:42,896 - train fluorescence spearman p 0.3427, mae 0.0965, number of correct prediction 21332
178
+ 2024-04-24 07:03:42,896 - train protein_ligand_affinity rmse 1.2729, number of correct prediction 16345
179
+ 2024-04-24 07:12:20,156 - evaluation dataset 1 - steps 5362 - time 517.13s, valid loss 0.26495267
180
+ 2024-04-24 07:12:20,157 - valid fluorescence spearman p 0.7177, mae 0.0764, number of correct prediction 5362
181
+ 2024-04-24 07:12:23,811 - new best spearman for fluorescence: 0.7177
182
+ 2024-04-24 07:12:23,811 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth
183
+ 2024-04-24 07:13:51,625 - evaluation dataset 2 - steps 937 - time 87.81s, valid loss 0.49065071
184
+ 2024-04-24 07:13:51,626 - valid protein_ligand_affinity rmse 1.5809, number of correct prediction 937
185
+ 2024-04-24 07:42:35,641 - epoch 21/64 - steps 74, - time 1723.55s, train loss 0.19939082
186
+ 2024-04-24 07:42:35,641 - train fluorescence spearman p 0.3877, mae 0.0909, number of correct prediction 21336
187
+ 2024-04-24 07:42:35,641 - train protein_ligand_affinity rmse 1.2534, number of correct prediction 16355
188
+ 2024-04-24 07:51:13,106 - evaluation dataset 1 - steps 5362 - time 517.34s, valid loss 0.26861078
189
+ 2024-04-24 07:51:13,106 - valid fluorescence spearman p 0.7293, mae 0.0723, number of correct prediction 5362
190
+ 2024-04-24 07:51:16,747 - new best spearman for fluorescence: 0.7293
191
+ 2024-04-24 07:51:16,748 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth
192
+ 2024-04-24 07:52:44,370 - evaluation dataset 2 - steps 937 - time 87.62s, valid loss 0.50871102
193
+ 2024-04-24 07:52:44,370 - valid protein_ligand_affinity rmse 1.5833, number of correct prediction 937
194
+ 2024-04-24 08:21:28,795 - epoch 22/64 - steps 74, - time 1723.95s, train loss 0.19681201
195
+ 2024-04-24 08:21:28,796 - train fluorescence spearman p 0.3994, mae 0.0884, number of correct prediction 21339
196
+ 2024-04-24 08:21:28,796 - train protein_ligand_affinity rmse 1.2258, number of correct prediction 16355
197
+ 2024-04-24 08:29:58,161 - evaluation dataset 1 - steps 5362 - time 509.23s, valid loss 0.29024883
198
+ 2024-04-24 08:29:58,162 - valid fluorescence spearman p 0.7328, mae 0.0722, number of correct prediction 5362
199
+ 2024-04-24 08:30:01,751 - new best spearman for fluorescence: 0.7328
200
+ 2024-04-24 08:30:01,752 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth
201
+ 2024-04-24 08:31:29,191 - evaluation dataset 2 - steps 937 - time 87.44s, valid loss 0.52734492
202
+ 2024-04-24 08:31:29,191 - valid protein_ligand_affinity rmse 1.6146, number of correct prediction 937
203
+ 2024-04-24 09:00:14,841 - epoch 23/64 - steps 74, - time 1725.18s, train loss 0.19414729
204
+ 2024-04-24 09:00:14,841 - train fluorescence spearman p 0.4287, mae 0.0863, number of correct prediction 21342
205
+ 2024-04-24 09:00:14,841 - train protein_ligand_affinity rmse 1.2061, number of correct prediction 16358
206
+ 2024-04-24 09:08:48,086 - evaluation dataset 1 - steps 5362 - time 513.12s, valid loss 0.27905499
207
+ 2024-04-24 09:08:48,087 - valid fluorescence spearman p 0.7558, mae 0.0638, number of correct prediction 5362
208
+ 2024-04-24 09:08:51,695 - new best spearman for fluorescence: 0.7558
209
+ 2024-04-24 09:08:51,695 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth
210
+ 2024-04-24 09:10:18,676 - evaluation dataset 2 - steps 937 - time 86.98s, valid loss 0.5469175
211
+ 2024-04-24 09:10:18,676 - valid protein_ligand_affinity rmse 1.5456, number of correct prediction 937
212
+ 2024-04-24 09:39:12,538 - epoch 24/64 - steps 74, - time 1733.38s, train loss 0.19228996
213
+ 2024-04-24 09:39:12,538 - train fluorescence spearman p 0.4416, mae 0.0828, number of correct prediction 21342
214
+ 2024-04-24 09:39:12,539 - train protein_ligand_affinity rmse 1.1822, number of correct prediction 16369
215
+ 2024-04-24 09:48:00,238 - evaluation dataset 1 - steps 5362 - time 527.56s, valid loss 0.26413901
216
+ 2024-04-24 09:48:00,238 - valid fluorescence spearman p 0.7571, mae 0.0656, number of correct prediction 5362
217
+ 2024-04-24 09:48:04,165 - new best spearman for fluorescence: 0.7571
218
+ 2024-04-24 09:48:04,166 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth
219
+ 2024-04-24 09:49:32,402 - evaluation dataset 2 - steps 937 - time 88.23s, valid loss 0.55598276
220
+ 2024-04-24 09:49:32,403 - valid protein_ligand_affinity rmse 1.5879, number of correct prediction 936
221
+ 2024-04-24 10:18:31,815 - epoch 25/64 - steps 74, - time 1738.93s, train loss 0.18951963
222
+ 2024-04-24 10:18:31,815 - train fluorescence spearman p 0.4591, mae 0.0812, number of correct prediction 21359
223
+ 2024-04-24 10:18:31,815 - train protein_ligand_affinity rmse 1.1784, number of correct prediction 16367
224
+ 2024-04-24 10:27:12,168 - evaluation dataset 1 - steps 5362 - time 520.22s, valid loss 0.28026056
225
+ 2024-04-24 10:27:12,168 - valid fluorescence spearman p 0.7559, mae 0.0653, number of correct prediction 5362
226
+ 2024-04-24 10:28:40,458 - evaluation dataset 2 - steps 937 - time 88.29s, valid loss 0.57510698
227
+ 2024-04-24 10:28:40,458 - valid protein_ligand_affinity rmse 1.5547, number of correct prediction 937
228
+ 2024-04-24 10:57:40,216 - epoch 26/64 - steps 74, - time 1739.27s, train loss 0.18771433
229
+ 2024-04-24 10:57:40,217 - train fluorescence spearman p 0.4716, mae 0.0811, number of correct prediction 21359
230
+ 2024-04-24 10:57:40,217 - train protein_ligand_affinity rmse 1.1456, number of correct prediction 16374
231
+ 2024-04-24 11:06:28,006 - evaluation dataset 1 - steps 5362 - time 527.65s, valid loss 0.26453754
232
+ 2024-04-24 11:06:28,006 - valid fluorescence spearman p 0.7671, mae 0.0625, number of correct prediction 5362
233
+ 2024-04-24 11:06:31,686 - new best spearman for fluorescence: 0.7671
234
+ 2024-04-24 11:06:31,687 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth
235
+ 2024-04-24 11:08:00,440 - evaluation dataset 2 - steps 937 - time 88.75s, valid loss 0.59197946
236
+ 2024-04-24 11:08:00,441 - valid protein_ligand_affinity rmse 1.6012, number of correct prediction 937
237
+ 2024-04-24 11:37:01,177 - epoch 27/64 - steps 74, - time 1740.25s, train loss 0.18599052
238
+ 2024-04-24 11:37:01,177 - train fluorescence spearman p 0.4761, mae 0.0792, number of correct prediction 21390
239
+ 2024-04-24 11:37:01,178 - train protein_ligand_affinity rmse 1.1379, number of correct prediction 16379
240
+ 2024-04-24 11:45:46,763 - evaluation dataset 1 - steps 5362 - time 525.45s, valid loss 0.26832907
241
+ 2024-04-24 11:45:46,763 - valid fluorescence spearman p 0.7739, mae 0.0651, number of correct prediction 5362
242
+ 2024-04-24 11:45:50,470 - new best spearman for fluorescence: 0.7739
243
+ 2024-04-24 11:45:50,470 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth
244
+ 2024-04-24 11:47:19,504 - evaluation dataset 2 - steps 937 - time 89.03s, valid loss 0.59706941
245
+ 2024-04-24 11:47:19,504 - valid protein_ligand_affinity rmse 1.5544, number of correct prediction 937
246
+ 2024-04-24 12:16:17,660 - epoch 28/64 - steps 74, - time 1737.67s, train loss 0.18390842
247
+ 2024-04-24 12:16:17,660 - train fluorescence spearman p 0.4878, mae 0.0782, number of correct prediction 21395
248
+ 2024-04-24 12:16:17,660 - train protein_ligand_affinity rmse 1.0978, number of correct prediction 16385
249
+ 2024-04-24 12:25:04,010 - evaluation dataset 1 - steps 5362 - time 526.21s, valid loss 0.2646761
250
+ 2024-04-24 12:25:04,011 - valid fluorescence spearman p 0.7751, mae 0.0601, number of correct prediction 5362
251
+ 2024-04-24 12:25:07,639 - new best spearman for fluorescence: 0.7751
252
+ 2024-04-24 12:25:07,640 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth
253
+ 2024-04-24 12:26:35,859 - evaluation dataset 2 - steps 937 - time 88.22s, valid loss 0.62799895
254
+ 2024-04-24 12:26:35,859 - valid protein_ligand_affinity rmse 1.5881, number of correct prediction 936
255
+ 2024-04-24 12:55:37,352 - epoch 29/64 - steps 74, - time 1740.99s, train loss 0.18243873
256
+ 2024-04-24 12:55:37,353 - train fluorescence spearman p 0.4877, mae 0.0774, number of correct prediction 21392
257
+ 2024-04-24 12:55:37,353 - train protein_ligand_affinity rmse 1.09, number of correct prediction 16384
258
+ 2024-04-24 13:04:15,802 - evaluation dataset 1 - steps 5362 - time 518.31s, valid loss 0.2660839
259
+ 2024-04-24 13:04:15,803 - valid fluorescence spearman p 0.776, mae 0.0661, number of correct prediction 5362
260
+ 2024-04-24 13:04:19,449 - new best spearman for fluorescence: 0.776
261
+ 2024-04-24 13:04:19,450 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth
262
+ 2024-04-24 13:05:46,492 - evaluation dataset 2 - steps 937 - time 87.04s, valid loss 0.63292785
263
+ 2024-04-24 13:05:46,493 - valid protein_ligand_affinity rmse 1.59, number of correct prediction 937
264
+ 2024-04-24 13:34:30,004 - epoch 30/64 - steps 74, - time 1723.03s, train loss 0.18076425
265
+ 2024-04-24 13:34:30,007 - train fluorescence spearman p 0.5095, mae 0.0747, number of correct prediction 21395
266
+ 2024-04-24 13:34:30,007 - train protein_ligand_affinity rmse 1.1062, number of correct prediction 16387
267
+ 2024-04-24 13:43:07,552 - evaluation dataset 1 - steps 5362 - time 517.42s, valid loss 0.26559717
268
+ 2024-04-24 13:43:07,553 - valid fluorescence spearman p 0.771, mae 0.065, number of correct prediction 5362
269
+ 2024-04-24 13:44:35,020 - evaluation dataset 2 - steps 937 - time 87.47s, valid loss 0.64563682
270
+ 2024-04-24 13:44:35,021 - valid protein_ligand_affinity rmse 1.5618, number of correct prediction 936
271
+ 2024-04-24 14:13:21,424 - epoch 31/64 - steps 74, - time 1725.92s, train loss 0.17943405
272
+ 2024-04-24 14:13:21,424 - train fluorescence spearman p 0.5143, mae 0.0751, number of correct prediction 21400
273
+ 2024-04-24 14:13:21,424 - train protein_ligand_affinity rmse 1.0672, number of correct prediction 16394
274
+ 2024-04-24 14:22:02,347 - evaluation dataset 1 - steps 5362 - time 520.79s, valid loss 0.26183076
275
+ 2024-04-24 14:22:02,347 - valid fluorescence spearman p 0.7865, mae 0.0578, number of correct prediction 5362
276
+ 2024-04-24 14:22:06,317 - new best spearman for fluorescence: 0.7865
277
+ 2024-04-24 14:22:06,317 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth
278
+ 2024-04-24 14:23:33,087 - evaluation dataset 2 - steps 937 - time 86.77s, valid loss 0.64176662
279
+ 2024-04-24 14:23:33,088 - valid protein_ligand_affinity rmse 1.6134, number of correct prediction 937
280
+ 2024-04-24 14:52:16,192 - epoch 32/64 - steps 74, - time 1722.63s, train loss 0.17794457
281
+ 2024-04-24 14:52:16,194 - train fluorescence spearman p 0.5177, mae 0.0749, number of correct prediction 21406
282
+ 2024-04-24 14:52:16,194 - train protein_ligand_affinity rmse 1.0462, number of correct prediction 16397
283
+ 2024-04-24 15:00:55,593 - evaluation dataset 1 - steps 5362 - time 519.27s, valid loss 0.26550934
284
+ 2024-04-24 15:00:55,595 - valid fluorescence spearman p 0.7887, mae 0.0578, number of correct prediction 5362
285
+ 2024-04-24 15:00:59,240 - new best spearman for fluorescence: 0.7887
286
+ 2024-04-24 15:00:59,241 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth
287
+ 2024-04-24 15:02:26,287 - evaluation dataset 2 - steps 937 - time 87.04s, valid loss 0.66655145
288
+ 2024-04-24 15:02:26,287 - valid protein_ligand_affinity rmse 1.6225, number of correct prediction 935
289
+ 2024-04-24 15:31:18,431 - epoch 33/64 - steps 74, - time 1731.66s, train loss 0.1765543
290
+ 2024-04-24 15:31:18,432 - train fluorescence spearman p 0.5207, mae 0.0752, number of correct prediction 21406
291
+ 2024-04-24 15:31:18,432 - train protein_ligand_affinity rmse 1.0498, number of correct prediction 16396
292
+ 2024-04-24 15:39:54,166 - evaluation dataset 1 - steps 5362 - time 515.61s, valid loss 0.27501572
293
+ 2024-04-24 15:39:54,167 - valid fluorescence spearman p 0.7892, mae 0.0612, number of correct prediction 5362
294
+ 2024-04-24 15:39:58,158 - new best spearman for fluorescence: 0.7892
295
+ 2024-04-24 15:39:58,158 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth
296
+ 2024-04-24 15:41:24,840 - evaluation dataset 2 - steps 937 - time 86.68s, valid loss 0.67931674
297
+ 2024-04-24 15:41:24,841 - valid protein_ligand_affinity rmse 1.6178, number of correct prediction 937
298
+ 2024-04-24 16:10:11,001 - epoch 34/64 - steps 74, - time 1725.68s, train loss 0.17534132
299
+ 2024-04-24 16:10:11,002 - train fluorescence spearman p 0.5191, mae 0.074, number of correct prediction 21400
300
+ 2024-04-24 16:10:11,002 - train protein_ligand_affinity rmse 1.0417, number of correct prediction 16405
301
+ 2024-04-24 16:18:42,075 - evaluation dataset 1 - steps 5362 - time 510.94s, valid loss 0.28397203
302
+ 2024-04-24 16:18:42,075 - valid fluorescence spearman p 0.7887, mae 0.0567, number of correct prediction 5362
303
+ 2024-04-24 16:20:08,811 - evaluation dataset 2 - steps 937 - time 86.73s, valid loss 0.69070142
304
+ 2024-04-24 16:20:08,812 - valid protein_ligand_affinity rmse 1.6397, number of correct prediction 936
305
+ 2024-04-24 16:48:59,775 - epoch 35/64 - steps 74, - time 1730.49s, train loss 0.17428335
306
+ 2024-04-24 16:48:59,776 - train fluorescence spearman p 0.5218, mae 0.074, number of correct prediction 21401
307
+ 2024-04-24 16:48:59,776 - train protein_ligand_affinity rmse 1.0247, number of correct prediction 16398
308
+ 2024-04-24 16:57:37,731 - evaluation dataset 1 - steps 5362 - time 517.82s, valid loss 0.27016212
309
+ 2024-04-24 16:57:37,731 - valid fluorescence spearman p 0.7948, mae 0.0569, number of correct prediction 5362
310
+ 2024-04-24 16:57:41,331 - new best spearman for fluorescence: 0.7948
311
+ 2024-04-24 16:57:41,331 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth
312
+ 2024-04-24 16:59:08,220 - evaluation dataset 2 - steps 937 - time 86.89s, valid loss 0.70223789
313
+ 2024-04-24 16:59:08,221 - valid protein_ligand_affinity rmse 1.5903, number of correct prediction 936
314
+ 2024-04-24 17:27:54,899 - epoch 36/64 - steps 74, - time 1726.2s, train loss 0.17270786
315
+ 2024-04-24 17:27:54,899 - train fluorescence spearman p 0.5287, mae 0.0732, number of correct prediction 21406
316
+ 2024-04-24 17:27:54,899 - train protein_ligand_affinity rmse 1.0006, number of correct prediction 16400
317
+ 2024-04-24 17:36:32,975 - evaluation dataset 1 - steps 5362 - time 517.94s, valid loss 0.26044182
318
+ 2024-04-24 17:36:32,975 - valid fluorescence spearman p 0.7981, mae 0.0554, number of correct prediction 5362
319
+ 2024-04-24 17:36:36,583 - new best spearman for fluorescence: 0.7981
320
+ 2024-04-24 17:36:36,583 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth
321
+ 2024-04-24 17:38:03,332 - evaluation dataset 2 - steps 937 - time 86.75s, valid loss 0.71405352
322
+ 2024-04-24 17:38:03,332 - valid protein_ligand_affinity rmse 1.6076, number of correct prediction 937
323
+ 2024-04-24 18:06:54,539 - epoch 37/64 - steps 74, - time 1730.72s, train loss 0.17158045
324
+ 2024-04-24 18:06:54,540 - train fluorescence spearman p 0.5382, mae 0.0721, number of correct prediction 21409
325
+ 2024-04-24 18:06:54,540 - train protein_ligand_affinity rmse 0.9873, number of correct prediction 16404
326
+ 2024-04-24 18:15:21,679 - evaluation dataset 1 - steps 5362 - time 507.0s, valid loss 0.28880397
327
+ 2024-04-24 18:15:21,681 - valid fluorescence spearman p 0.7927, mae 0.055, number of correct prediction 5362
328
+ 2024-04-24 18:16:48,715 - evaluation dataset 2 - steps 937 - time 87.03s, valid loss 0.73979363
329
+ 2024-04-24 18:16:48,716 - valid protein_ligand_affinity rmse 1.6679, number of correct prediction 937
330
+ 2024-04-24 18:45:32,022 - epoch 38/64 - steps 74, - time 1722.82s, train loss 0.1705308
331
+ 2024-04-24 18:45:32,023 - train fluorescence spearman p 0.5376, mae 0.0714, number of correct prediction 21414
332
+ 2024-04-24 18:45:32,023 - train protein_ligand_affinity rmse 0.9891, number of correct prediction 16407
333
+ 2024-04-24 18:54:03,902 - evaluation dataset 1 - steps 5362 - time 511.75s, valid loss 0.277389
334
+ 2024-04-24 18:54:03,903 - valid fluorescence spearman p 0.7958, mae 0.0539, number of correct prediction 5362
335
+ 2024-04-24 18:55:31,403 - evaluation dataset 2 - steps 937 - time 87.5s, valid loss 0.74493344
336
+ 2024-04-24 18:55:31,403 - valid protein_ligand_affinity rmse 1.6158, number of correct prediction 937
337
+ 2024-04-24 19:24:13,208 - epoch 39/64 - steps 74, - time 1721.32s, train loss 0.16945288
338
+ 2024-04-24 19:24:13,208 - train fluorescence spearman p 0.543, mae 0.0709, number of correct prediction 21414
339
+ 2024-04-24 19:24:13,208 - train protein_ligand_affinity rmse 0.969, number of correct prediction 16405
340
+ 2024-04-24 19:32:50,963 - evaluation dataset 1 - steps 5362 - time 517.62s, valid loss 0.26230027
341
+ 2024-04-24 19:32:50,963 - valid fluorescence spearman p 0.7962, mae 0.056, number of correct prediction 5362
342
+ 2024-04-24 19:34:18,185 - evaluation dataset 2 - steps 937 - time 87.22s, valid loss 0.74371419
343
+ 2024-04-24 19:34:18,186 - valid protein_ligand_affinity rmse 1.6237, number of correct prediction 937
344
+ 2024-04-24 20:03:00,856 - epoch 40/64 - steps 74, - time 1722.19s, train loss 0.16848099
345
+ 2024-04-24 20:03:00,858 - train fluorescence spearman p 0.5337, mae 0.0714, number of correct prediction 21409
346
+ 2024-04-24 20:03:00,858 - train protein_ligand_affinity rmse 0.9559, number of correct prediction 16412
347
+ 2024-04-24 20:11:37,686 - evaluation dataset 1 - steps 5362 - time 516.69s, valid loss 0.2633789
348
+ 2024-04-24 20:11:37,686 - valid fluorescence spearman p 0.7965, mae 0.0594, number of correct prediction 5362
349
+ 2024-04-24 20:13:05,327 - evaluation dataset 2 - steps 937 - time 87.64s, valid loss 0.76292957
350
+ 2024-04-24 20:13:05,327 - valid protein_ligand_affinity rmse 1.615, number of correct prediction 937
351
+ 2024-04-24 20:41:50,171 - epoch 41/64 - steps 74, - time 1724.35s, train loss 0.16790813
352
+ 2024-04-24 20:41:50,172 - train fluorescence spearman p 0.5418, mae 0.0714, number of correct prediction 21413
353
+ 2024-04-24 20:41:50,172 - train protein_ligand_affinity rmse 0.9411, number of correct prediction 16408
354
+ 2024-04-24 20:50:28,126 - evaluation dataset 1 - steps 5362 - time 517.82s, valid loss 0.2634921
355
+ 2024-04-24 20:50:28,126 - valid fluorescence spearman p 0.7999, mae 0.0536, number of correct prediction 5362
356
+ 2024-04-24 20:50:31,778 - new best spearman for fluorescence: 0.7999
357
+ 2024-04-24 20:50:31,778 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth
358
+ 2024-04-24 20:51:59,336 - evaluation dataset 2 - steps 937 - time 87.56s, valid loss 0.76767351
359
+ 2024-04-24 20:51:59,336 - valid protein_ligand_affinity rmse 1.608, number of correct prediction 937
360
+ 2024-04-24 21:20:44,399 - epoch 42/64 - steps 74, - time 1724.22s, train loss 0.16692544
361
+ 2024-04-24 21:20:44,400 - train fluorescence spearman p 0.5474, mae 0.0711, number of correct prediction 21415
362
+ 2024-04-24 21:20:44,400 - train protein_ligand_affinity rmse 0.9391, number of correct prediction 16412
363
+ 2024-04-24 21:29:22,814 - evaluation dataset 1 - steps 5362 - time 518.28s, valid loss 0.26265975
364
+ 2024-04-24 21:29:22,814 - valid fluorescence spearman p 0.7964, mae 0.0564, number of correct prediction 5362
365
+ 2024-04-24 21:30:50,051 - evaluation dataset 2 - steps 937 - time 87.23s, valid loss 0.77233891
366
+ 2024-04-24 21:30:50,051 - valid protein_ligand_affinity rmse 1.6378, number of correct prediction 937
367
+ 2024-04-24 21:59:35,662 - epoch 43/64 - steps 74, - time 1725.13s, train loss 0.16589282
368
+ 2024-04-24 21:59:35,662 - train fluorescence spearman p 0.5492, mae 0.0703, number of correct prediction 21415
369
+ 2024-04-24 21:59:35,662 - train protein_ligand_affinity rmse 0.9256, number of correct prediction 16410
370
+ 2024-04-24 22:08:11,387 - evaluation dataset 1 - steps 5362 - time 515.59s, valid loss 0.26818864
371
+ 2024-04-24 22:08:11,387 - valid fluorescence spearman p 0.8008, mae 0.0522, number of correct prediction 5362
372
+ 2024-04-24 22:08:14,987 - new best spearman for fluorescence: 0.8008
373
+ 2024-04-24 22:08:14,988 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth
374
+ 2024-04-24 22:09:42,128 - evaluation dataset 2 - steps 937 - time 87.14s, valid loss 0.77507497
375
+ 2024-04-24 22:09:42,128 - valid protein_ligand_affinity rmse 1.5753, number of correct prediction 937
376
+ 2024-04-24 22:38:27,699 - epoch 44/64 - steps 74, - time 1725.09s, train loss 0.16546213
377
+ 2024-04-24 22:38:27,700 - train fluorescence spearman p 0.5492, mae 0.0704, number of correct prediction 21413
378
+ 2024-04-24 22:38:27,700 - train protein_ligand_affinity rmse 0.9221, number of correct prediction 16411
379
+ 2024-04-24 22:47:03,079 - evaluation dataset 1 - steps 5362 - time 515.25s, valid loss 0.27265057
380
+ 2024-04-24 22:47:03,080 - valid fluorescence spearman p 0.7955, mae 0.0568, number of correct prediction 5362
381
+ 2024-04-24 22:48:30,674 - evaluation dataset 2 - steps 937 - time 87.59s, valid loss 0.79088709
382
+ 2024-04-24 22:48:30,674 - valid protein_ligand_affinity rmse 1.5976, number of correct prediction 937
383
+ 2024-04-24 23:17:12,460 - epoch 45/64 - steps 74, - time 1721.3s, train loss 0.16450797
384
+ 2024-04-24 23:17:12,461 - train fluorescence spearman p 0.551, mae 0.0698, number of correct prediction 21415
385
+ 2024-04-24 23:17:12,461 - train protein_ligand_affinity rmse 0.8968, number of correct prediction 16413
386
+ 2024-04-24 23:25:49,129 - evaluation dataset 1 - steps 5362 - time 516.53s, valid loss 0.26331427
387
+ 2024-04-24 23:25:49,129 - valid fluorescence spearman p 0.8038, mae 0.0528, number of correct prediction 5362
388
+ 2024-04-24 23:25:52,716 - new best spearman for fluorescence: 0.8038
389
+ 2024-04-24 23:25:52,716 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth
390
+ 2024-04-24 23:27:19,936 - evaluation dataset 2 - steps 937 - time 87.22s, valid loss 0.79558878
391
+ 2024-04-24 23:27:19,936 - valid protein_ligand_affinity rmse 1.6111, number of correct prediction 937
392
+ 2024-04-24 23:56:04,702 - epoch 46/64 - steps 74, - time 1724.28s, train loss 0.1640956
393
+ 2024-04-24 23:56:04,703 - train fluorescence spearman p 0.5529, mae 0.07, number of correct prediction 21412
394
+ 2024-04-24 23:56:04,703 - train protein_ligand_affinity rmse 0.8948, number of correct prediction 16412
395
+ 2024-04-25 00:04:37,063 - evaluation dataset 1 - steps 5362 - time 512.23s, valid loss 0.27995543
396
+ 2024-04-25 00:04:37,064 - valid fluorescence spearman p 0.8063, mae 0.055, number of correct prediction 5362
397
+ 2024-04-25 00:04:40,992 - new best spearman for fluorescence: 0.8063
398
+ 2024-04-25 00:04:40,992 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth
399
+ 2024-04-25 00:06:07,943 - evaluation dataset 2 - steps 937 - time 86.95s, valid loss 0.80359938
400
+ 2024-04-25 00:06:07,943 - valid protein_ligand_affinity rmse 1.6148, number of correct prediction 937
401
+ 2024-04-25 00:35:27,957 - epoch 47/64 - steps 74, - time 1759.53s, train loss 0.16325165
402
+ 2024-04-25 00:35:28,001 - train fluorescence spearman p 0.5544, mae 0.069, number of correct prediction 21419
403
+ 2024-04-25 00:35:28,001 - train protein_ligand_affinity rmse 0.9099, number of correct prediction 16418
404
+ 2024-04-25 00:44:04,068 - evaluation dataset 1 - steps 5362 - time 515.93s, valid loss 0.26557804
405
+ 2024-04-25 00:44:04,068 - valid fluorescence spearman p 0.8069, mae 0.0537, number of correct prediction 5362
406
+ 2024-04-25 00:44:07,718 - new best spearman for fluorescence: 0.8069
407
+ 2024-04-25 00:44:07,718 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth
408
+ 2024-04-25 00:45:35,739 - evaluation dataset 2 - steps 937 - time 88.02s, valid loss 0.80927948
409
+ 2024-04-25 00:45:35,739 - valid protein_ligand_affinity rmse 1.5859, number of correct prediction 937
410
+ 2024-04-25 01:14:19,377 - epoch 48/64 - steps 74, - time 1723.15s, train loss 0.16271829
411
+ 2024-04-25 01:14:19,378 - train fluorescence spearman p 0.5579, mae 0.0682, number of correct prediction 21418
412
+ 2024-04-25 01:14:19,378 - train protein_ligand_affinity rmse 0.8895, number of correct prediction 16418
413
+ 2024-04-25 01:22:55,562 - evaluation dataset 1 - steps 5362 - time 516.05s, valid loss 0.26706105
414
+ 2024-04-25 01:22:55,563 - valid fluorescence spearman p 0.8035, mae 0.0538, number of correct prediction 5362
415
+ 2024-04-25 01:24:22,821 - evaluation dataset 2 - steps 937 - time 87.26s, valid loss 0.81663383
416
+ 2024-04-25 01:24:22,822 - valid protein_ligand_affinity rmse 1.6101, number of correct prediction 937
417
+ 2024-04-25 01:53:04,223 - epoch 49/64 - steps 74, - time 1720.91s, train loss 0.16252164
418
+ 2024-04-25 01:53:04,223 - train fluorescence spearman p 0.5551, mae 0.0711, number of correct prediction 21417
419
+ 2024-04-25 01:53:04,224 - train protein_ligand_affinity rmse 0.878, number of correct prediction 16414
420
+ 2024-04-25 02:01:40,408 - evaluation dataset 1 - steps 5362 - time 516.05s, valid loss 0.26405327
421
+ 2024-04-25 02:01:40,409 - valid fluorescence spearman p 0.8072, mae 0.0534, number of correct prediction 5362
422
+ 2024-04-25 02:01:44,020 - new best spearman for fluorescence: 0.8072
423
+ 2024-04-25 02:01:44,021 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth
424
+ 2024-04-25 02:03:11,503 - evaluation dataset 2 - steps 937 - time 87.48s, valid loss 0.81880274
425
+ 2024-04-25 02:03:11,503 - valid protein_ligand_affinity rmse 1.6255, number of correct prediction 937
426
+ 2024-04-25 02:31:53,220 - epoch 50/64 - steps 74, - time 1721.23s, train loss 0.16188637
427
+ 2024-04-25 02:31:53,221 - train fluorescence spearman p 0.5586, mae 0.0684, number of correct prediction 21423
428
+ 2024-04-25 02:31:53,221 - train protein_ligand_affinity rmse 0.8849, number of correct prediction 16417
429
+ 2024-04-25 02:40:29,293 - evaluation dataset 1 - steps 5362 - time 515.94s, valid loss 0.26514064
430
+ 2024-04-25 02:40:29,294 - valid fluorescence spearman p 0.8064, mae 0.0526, number of correct prediction 5362
431
+ 2024-04-25 02:41:56,584 - evaluation dataset 2 - steps 937 - time 87.29s, valid loss 0.82734559
432
+ 2024-04-25 02:41:56,584 - valid protein_ligand_affinity rmse 1.6036, number of correct prediction 937
433
+ 2024-04-25 03:10:38,296 - epoch 51/64 - steps 74, - time 1721.22s, train loss 0.16113841
434
+ 2024-04-25 03:10:38,296 - train fluorescence spearman p 0.5583, mae 0.0684, number of correct prediction 21423
435
+ 2024-04-25 03:10:38,296 - train protein_ligand_affinity rmse 0.873, number of correct prediction 16424
436
+ 2024-04-25 03:19:13,821 - evaluation dataset 1 - steps 5362 - time 515.39s, valid loss 0.26815863
437
+ 2024-04-25 03:19:13,821 - valid fluorescence spearman p 0.8064, mae 0.0541, number of correct prediction 5362
438
+ 2024-04-25 03:20:41,218 - evaluation dataset 2 - steps 937 - time 87.39s, valid loss 0.82859719
439
+ 2024-04-25 03:20:41,219 - valid protein_ligand_affinity rmse 1.6139, number of correct prediction 937
440
+ 2024-04-25 03:49:25,713 - epoch 52/64 - steps 74, - time 1724.01s, train loss 0.16101279
441
+ 2024-04-25 03:49:25,713 - train fluorescence spearman p 0.5549, mae 0.0689, number of correct prediction 21417
442
+ 2024-04-25 03:49:25,713 - train protein_ligand_affinity rmse 0.8624, number of correct prediction 16420
443
+ 2024-04-25 03:57:55,017 - evaluation dataset 1 - steps 5362 - time 509.17s, valid loss 0.28727903
444
+ 2024-04-25 03:57:55,017 - valid fluorescence spearman p 0.8051, mae 0.0518, number of correct prediction 5362
445
+ 2024-04-25 03:59:23,042 - evaluation dataset 2 - steps 937 - time 88.02s, valid loss 0.83487249
446
+ 2024-04-25 03:59:23,043 - valid protein_ligand_affinity rmse 1.6211, number of correct prediction 937
447
+ 2024-04-25 04:28:06,662 - epoch 53/64 - steps 74, - time 1723.13s, train loss 0.16030695
448
+ 2024-04-25 04:28:06,663 - train fluorescence spearman p 0.5569, mae 0.067, number of correct prediction 21418
449
+ 2024-04-25 04:28:06,663 - train protein_ligand_affinity rmse 0.849, number of correct prediction 16418
450
+ 2024-04-25 04:36:42,522 - evaluation dataset 1 - steps 5362 - time 515.72s, valid loss 0.26718268
451
+ 2024-04-25 04:36:42,522 - valid fluorescence spearman p 0.8068, mae 0.0527, number of correct prediction 5362
452
+ 2024-04-25 04:38:10,105 - evaluation dataset 2 - steps 937 - time 87.58s, valid loss 0.83682942
453
+ 2024-04-25 04:38:10,106 - valid protein_ligand_affinity rmse 1.6073, number of correct prediction 937
454
+ 2024-04-25 05:06:52,937 - epoch 54/64 - steps 74, - time 1722.35s, train loss 0.16033627
455
+ 2024-04-25 05:06:52,937 - train fluorescence spearman p 0.5507, mae 0.0697, number of correct prediction 21423
456
+ 2024-04-25 05:06:52,937 - train protein_ligand_affinity rmse 0.8532, number of correct prediction 16416
457
+ 2024-04-25 05:15:27,491 - evaluation dataset 1 - steps 5362 - time 514.42s, valid loss 0.26893475
458
+ 2024-04-25 05:15:27,492 - valid fluorescence spearman p 0.8053, mae 0.053, number of correct prediction 5362
459
+ 2024-04-25 05:16:55,187 - evaluation dataset 2 - steps 937 - time 87.69s, valid loss 0.84278957
460
+ 2024-04-25 05:16:55,188 - valid protein_ligand_affinity rmse 1.6098, number of correct prediction 937
461
+ 2024-04-25 05:45:40,015 - epoch 55/64 - steps 74, - time 1724.34s, train loss 0.15963855
462
+ 2024-04-25 05:45:40,015 - train fluorescence spearman p 0.5629, mae 0.0686, number of correct prediction 21423
463
+ 2024-04-25 05:45:40,015 - train protein_ligand_affinity rmse 0.8447, number of correct prediction 16425
464
+ 2024-04-25 05:54:16,679 - evaluation dataset 1 - steps 5362 - time 516.52s, valid loss 0.26523625
465
+ 2024-04-25 05:54:16,680 - valid fluorescence spearman p 0.8093, mae 0.0519, number of correct prediction 5362
466
+ 2024-04-25 05:54:20,283 - new best spearman for fluorescence: 0.8093
467
+ 2024-04-25 05:54:20,283 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth
468
+ 2024-04-25 05:55:47,423 - evaluation dataset 2 - steps 937 - time 87.14s, valid loss 0.8458053
469
+ 2024-04-25 05:55:47,424 - valid protein_ligand_affinity rmse 1.6022, number of correct prediction 937
470
+ 2024-04-25 06:24:32,161 - epoch 56/64 - steps 74, - time 1724.25s, train loss 0.15939143
471
+ 2024-04-25 06:24:32,161 - train fluorescence spearman p 0.5667, mae 0.0683, number of correct prediction 21426
472
+ 2024-04-25 06:24:32,162 - train protein_ligand_affinity rmse 0.8603, number of correct prediction 16421
473
+ 2024-04-25 06:33:04,458 - evaluation dataset 1 - steps 5362 - time 512.16s, valid loss 0.27898281
474
+ 2024-04-25 06:33:04,458 - valid fluorescence spearman p 0.8085, mae 0.0522, number of correct prediction 5362
475
+ 2024-04-25 06:34:32,397 - evaluation dataset 2 - steps 937 - time 87.94s, valid loss 0.84630085
476
+ 2024-04-25 06:34:32,398 - valid protein_ligand_affinity rmse 1.6281, number of correct prediction 937
477
+ 2024-04-25 07:03:17,219 - epoch 57/64 - steps 74, - time 1724.33s, train loss 0.15916774
478
+ 2024-04-25 07:03:17,219 - train fluorescence spearman p 0.5655, mae 0.0679, number of correct prediction 21424
479
+ 2024-04-25 07:03:17,219 - train protein_ligand_affinity rmse 0.8474, number of correct prediction 16426
480
+ 2024-04-25 07:11:52,044 - evaluation dataset 1 - steps 5362 - time 514.69s, valid loss 0.27195422
481
+ 2024-04-25 07:11:52,044 - valid fluorescence spearman p 0.8067, mae 0.0527, number of correct prediction 5362
482
+ 2024-04-25 07:13:19,974 - evaluation dataset 2 - steps 937 - time 87.93s, valid loss 0.85326967
483
+ 2024-04-25 07:13:19,974 - valid protein_ligand_affinity rmse 1.5977, number of correct prediction 937
484
+ 2024-04-25 07:42:04,247 - epoch 58/64 - steps 74, - time 1723.79s, train loss 0.15899544
485
+ 2024-04-25 07:42:04,247 - train fluorescence spearman p 0.5601, mae 0.068, number of correct prediction 21420
486
+ 2024-04-25 07:42:04,247 - train protein_ligand_affinity rmse 0.8518, number of correct prediction 16416
487
+ 2024-04-25 07:50:39,653 - evaluation dataset 1 - steps 5362 - time 515.27s, valid loss 0.27020273
488
+ 2024-04-25 07:50:39,653 - valid fluorescence spearman p 0.8058, mae 0.0515, number of correct prediction 5362
489
+ 2024-04-25 07:52:06,793 - evaluation dataset 2 - steps 937 - time 87.14s, valid loss 0.85190319
490
+ 2024-04-25 07:52:06,794 - valid protein_ligand_affinity rmse 1.6069, number of correct prediction 937
491
+ 2024-04-25 08:20:52,391 - epoch 59/64 - steps 74, - time 1725.11s, train loss 0.15877057
492
+ 2024-04-25 08:20:52,391 - train fluorescence spearman p 0.561, mae 0.0681, number of correct prediction 21423
493
+ 2024-04-25 08:20:52,391 - train protein_ligand_affinity rmse 0.8541, number of correct prediction 16421
494
+ 2024-04-25 08:29:25,285 - evaluation dataset 1 - steps 5362 - time 512.76s, valid loss 0.27956267
495
+ 2024-04-25 08:29:25,285 - valid fluorescence spearman p 0.807, mae 0.0518, number of correct prediction 5362
496
+ 2024-04-25 08:30:52,910 - evaluation dataset 2 - steps 937 - time 87.62s, valid loss 0.85731078
497
+ 2024-04-25 08:30:52,910 - valid protein_ligand_affinity rmse 1.6039, number of correct prediction 937
498
+ 2024-04-25 08:59:33,614 - epoch 60/64 - steps 74, - time 1720.21s, train loss 0.15877503
499
+ 2024-04-25 08:59:33,614 - train fluorescence spearman p 0.5619, mae 0.0681, number of correct prediction 21420
500
+ 2024-04-25 08:59:33,614 - train protein_ligand_affinity rmse 0.8435, number of correct prediction 16424
501
+ 2024-04-25 09:08:07,278 - evaluation dataset 1 - steps 5362 - time 513.53s, valid loss 0.272579
502
+ 2024-04-25 09:08:07,279 - valid fluorescence spearman p 0.8082, mae 0.0523, number of correct prediction 5362
503
+ 2024-04-25 09:09:34,552 - evaluation dataset 2 - steps 937 - time 87.27s, valid loss 0.85323282
504
+ 2024-04-25 09:09:34,552 - valid protein_ligand_affinity rmse 1.603, number of correct prediction 937
505
+ 2024-04-25 09:38:18,108 - epoch 61/64 - steps 74, - time 1723.06s, train loss 0.15843656
506
+ 2024-04-25 09:38:18,108 - train fluorescence spearman p 0.5607, mae 0.0681, number of correct prediction 21420
507
+ 2024-04-25 09:38:18,108 - train protein_ligand_affinity rmse 0.8353, number of correct prediction 16422
508
+ 2024-04-25 09:46:52,624 - evaluation dataset 1 - steps 5362 - time 514.38s, valid loss 0.27055856
509
+ 2024-04-25 09:46:52,625 - valid fluorescence spearman p 0.8095, mae 0.0521, number of correct prediction 5362
510
+ 2024-04-25 09:46:56,247 - new best spearman for fluorescence: 0.8095
511
+ 2024-04-25 09:46:56,247 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth
512
+ 2024-04-25 09:48:23,928 - evaluation dataset 2 - steps 937 - time 87.68s, valid loss 0.85768294
513
+ 2024-04-25 09:48:23,928 - valid protein_ligand_affinity rmse 1.6088, number of correct prediction 937
514
+ 2024-04-25 10:17:05,851 - epoch 62/64 - steps 74, - time 1721.43s, train loss 0.15849131
515
+ 2024-04-25 10:17:05,852 - train fluorescence spearman p 0.5666, mae 0.0682, number of correct prediction 21415
516
+ 2024-04-25 10:17:05,852 - train protein_ligand_affinity rmse 0.8349, number of correct prediction 16421
517
+ 2024-04-25 10:25:39,173 - evaluation dataset 1 - steps 5362 - time 513.18s, valid loss 0.27462204
518
+ 2024-04-25 10:25:39,173 - valid fluorescence spearman p 0.8088, mae 0.0524, number of correct prediction 5362
519
+ 2024-04-25 10:27:06,343 - evaluation dataset 2 - steps 937 - time 87.17s, valid loss 0.85703334
520
+ 2024-04-25 10:27:06,343 - valid protein_ligand_affinity rmse 1.604, number of correct prediction 937
521
+ 2024-04-25 10:55:48,798 - epoch 63/64 - steps 74, - time 1721.97s, train loss 0.15831077
522
+ 2024-04-25 10:55:48,799 - train fluorescence spearman p 0.5677, mae 0.0671, number of correct prediction 21420
523
+ 2024-04-25 10:55:48,799 - train protein_ligand_affinity rmse 0.8331, number of correct prediction 16423
524
+ 2024-04-25 11:04:22,626 - evaluation dataset 1 - steps 5362 - time 513.69s, valid loss 0.2765654
525
+ 2024-04-25 11:04:22,627 - valid fluorescence spearman p 0.8092, mae 0.0516, number of correct prediction 5362
526
+ 2024-04-25 11:05:50,243 - evaluation dataset 2 - steps 937 - time 87.61s, valid loss 0.86216017
527
+ 2024-04-25 11:05:50,244 - valid protein_ligand_affinity rmse 1.6137, number of correct prediction 937
528
+ 2024-04-25 11:34:24,608 - epoch 64/64 - steps 74, - time 1713.87s, train loss 0.15846319
529
+ 2024-04-25 11:34:24,608 - train fluorescence spearman p 0.5597, mae 0.0683, number of correct prediction 21424
530
+ 2024-04-25 11:34:24,608 - train protein_ligand_affinity rmse 0.8545, number of correct prediction 16420
531
+ 2024-04-25 11:42:59,257 - evaluation dataset 1 - steps 5362 - time 514.51s, valid loss 0.27274188
532
+ 2024-04-25 11:42:59,258 - valid fluorescence spearman p 0.8084, mae 0.0515, number of correct prediction 5362
533
+ 2024-04-25 11:44:26,488 - evaluation dataset 2 - steps 937 - time 87.23s, valid loss 0.85882217
534
+ 2024-04-25 11:44:26,488 - valid protein_ligand_affinity rmse 1.6054, number of correct prediction 937
535
+ 2024-04-25 11:47:10,055 -
536
+
537
+ start testing the best validation checkpoints
538
+ 2024-04-25 11:47:10,057 -
539
+ testing this checkpoint: /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth
540
+ 2024-04-25 11:47:12,499 - Loading checkpoint log: <All keys matched successfully>
541
+ 2024-04-25 12:31:15,049 - evaluation dataset 1 - steps 27217 - time 2642.14s, valid loss 0.26784719
542
+ 2024-04-25 12:31:15,050 - test fluorescence spearman p 0.7766, mae 0.0777, number of correct prediction 27217
543
+ 2024-04-25 12:31:15,050 -
544
+ testing this checkpoint: /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_protein_ligand_affinity_rmse.pth
545
+ 2024-04-25 12:31:17,542 - Loading checkpoint log: <All keys matched successfully>
546
+ 2024-04-25 12:31:44,414 - evaluation dataset 2 - steps 285 - time 26.83s, valid loss 0.32600775
547
+ 2024-04-25 12:31:44,414 - test protein_ligand_affinity rmse 1.5574, number of correct prediction 285