ribesstefano commited on
Commit
c04e51e
·
verified ·
1 Parent(s): 3536302

Training in progress, step 90000, checkpoint

Browse files
last-checkpoint/model.safetensors CHANGED
@@ -1,3 +1,3 @@
1
  version https://git-lfs.github.com/spec/v1
2
- oid sha256:9bac805c5ac254dc6771b65b69e4821e306e9a839fc604d001d44a5e2b7b94a9
3
  size 409608164
 
1
  version https://git-lfs.github.com/spec/v1
2
+ oid sha256:206da44eae9483601cdb89c2e858faf34cfcd82e305dc31318d97cf9dbf7fd4f
3
  size 409608164
last-checkpoint/optimizer.pt CHANGED
@@ -1,3 +1,3 @@
1
  version https://git-lfs.github.com/spec/v1
2
- oid sha256:b27e25a9c2fe003f698b42a641c9f5652b3c92b3eab376f4df70384bc07108d3
3
  size 814647162
 
1
  version https://git-lfs.github.com/spec/v1
2
+ oid sha256:935400e2cafcb29ebcc038781e3190fb3394a35410c363557394bc88673cdcd0
3
  size 814647162
last-checkpoint/rng_state.pth CHANGED
@@ -1,3 +1,3 @@
1
  version https://git-lfs.github.com/spec/v1
2
- oid sha256:f498e8f26a117a9047d127849688e3ba07f27204aa1e60f9517b8a791ee7627b
3
  size 14244
 
1
  version https://git-lfs.github.com/spec/v1
2
+ oid sha256:9e80f605e03516bb3e143207c7830dd663cb79f8e2377898b5aedd22ba4fc92f
3
  size 14244
last-checkpoint/scheduler.pt CHANGED
@@ -1,3 +1,3 @@
1
  version https://git-lfs.github.com/spec/v1
2
- oid sha256:5221e6135cf262b2685e432d91ffebf98fc57c154f720060c3fbe4802a0a879f
3
  size 1064
 
1
  version https://git-lfs.github.com/spec/v1
2
+ oid sha256:47207dbefdc55727e3540f7be9882db36230226273ca9bbf3d4b82481f410364
3
  size 1064
last-checkpoint/trainer_state.json CHANGED
@@ -1,9 +1,9 @@
1
  {
2
  "best_metric": 0.595520538243626,
3
  "best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_cosine_restarts/checkpoint-80000",
4
- "epoch": 8.384296705464589,
5
  "eval_steps": 2500,
6
- "global_step": 85000,
7
  "is_hyper_param_search": false,
8
  "is_local_process_zero": true,
9
  "is_world_process_zero": true,
@@ -1617,6 +1617,160 @@
1617
  "eval_tanimoto_similarity": 0.0,
1618
  "eval_valid": 0.8986366855524079,
1619
  "step": 85000
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1620
  }
1621
  ],
1622
  "logging_steps": 500,
@@ -1636,7 +1790,7 @@
1636
  "attributes": {}
1637
  }
1638
  },
1639
- "total_flos": 7.363704297672991e+17,
1640
  "train_batch_size": 128,
1641
  "trial_name": null,
1642
  "trial_params": null
 
1
  {
2
  "best_metric": 0.595520538243626,
3
  "best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_cosine_restarts/checkpoint-80000",
4
+ "epoch": 8.877490629315448,
5
  "eval_steps": 2500,
6
+ "global_step": 90000,
7
  "is_hyper_param_search": false,
8
  "is_local_process_zero": true,
9
  "is_world_process_zero": true,
 
1617
  "eval_tanimoto_similarity": 0.0,
1618
  "eval_valid": 0.8986366855524079,
1619
  "step": 85000
1620
+ },
1621
+ {
1622
+ "epoch": 8.433616097849674,
1623
+ "grad_norm": 0.017572874203324318,
1624
+ "learning_rate": 1.6727011725335507e-05,
1625
+ "loss": 0.0004,
1626
+ "step": 85500
1627
+ },
1628
+ {
1629
+ "epoch": 8.48293549023476,
1630
+ "grad_norm": 0.005754662211984396,
1631
+ "learning_rate": 6.852929188593271e-06,
1632
+ "loss": 0.0004,
1633
+ "step": 86000
1634
+ },
1635
+ {
1636
+ "epoch": 8.532254882619846,
1637
+ "grad_norm": 0.013183694332838058,
1638
+ "learning_rate": 9.975231807800883e-07,
1639
+ "loss": 0.0003,
1640
+ "step": 86500
1641
+ },
1642
+ {
1643
+ "epoch": 8.581574275004932,
1644
+ "grad_norm": 0.08640342950820923,
1645
+ "learning_rate": 4.954703613923131e-05,
1646
+ "loss": 0.0008,
1647
+ "step": 87000
1648
+ },
1649
+ {
1650
+ "epoch": 8.630893667390017,
1651
+ "grad_norm": 0.056753478944301605,
1652
+ "learning_rate": 4.4662297201220896e-05,
1653
+ "loss": 0.0009,
1654
+ "step": 87500
1655
+ },
1656
+ {
1657
+ "epoch": 8.630893667390017,
1658
+ "eval_all_ligands_equal": 0.5887039660056658,
1659
+ "eval_e3_equal": 0.8239199716713881,
1660
+ "eval_e3_graph_edit_distance": Infinity,
1661
+ "eval_e3_graph_edit_distance_norm": Infinity,
1662
+ "eval_e3_has_attachment_point(s)": 0.9795502832861189,
1663
+ "eval_e3_heavy_atoms_difference": 0.6268590651558074,
1664
+ "eval_e3_heavy_atoms_difference_norm": 0.01645704704948741,
1665
+ "eval_e3_tanimoto_similarity": 0.0,
1666
+ "eval_e3_valid": 0.9795502832861189,
1667
+ "eval_has_all_attachment_points": 0.9834454674220963,
1668
+ "eval_has_three_substructures": 0.9996458923512748,
1669
+ "eval_heavy_atoms_difference": 7.879426345609065,
1670
+ "eval_heavy_atoms_difference_norm": 0.1044045921838352,
1671
+ "eval_linker_equal": 0.8345432011331445,
1672
+ "eval_linker_graph_edit_distance": Infinity,
1673
+ "eval_linker_graph_edit_distance_norm": Infinity,
1674
+ "eval_linker_has_attachment_point(s)": 0.9971671388101983,
1675
+ "eval_linker_heavy_atoms_difference": 0.2329143059490085,
1676
+ "eval_linker_heavy_atoms_difference_norm": 0.0019770889270123897,
1677
+ "eval_linker_tanimoto_similarity": 0.0,
1678
+ "eval_linker_valid": 0.9971671388101983,
1679
+ "eval_loss": 0.3325388729572296,
1680
+ "eval_num_fragments": 2.9996458923512748,
1681
+ "eval_poi_equal": 0.7900141643059491,
1682
+ "eval_poi_graph_edit_distance": Infinity,
1683
+ "eval_poi_graph_edit_distance_norm": Infinity,
1684
+ "eval_poi_has_attachment_point(s)": 0.9225389518413598,
1685
+ "eval_poi_heavy_atoms_difference": 2.3541076487252126,
1686
+ "eval_poi_heavy_atoms_difference_norm": 0.07942848698757946,
1687
+ "eval_poi_tanimoto_similarity": 0.0,
1688
+ "eval_poi_valid": 0.9225389518413598,
1689
+ "eval_reassembly": 0.5965828611898017,
1690
+ "eval_reassembly_nostereo": 0.6195998583569405,
1691
+ "eval_runtime": 2290.0019,
1692
+ "eval_samples_per_second": 4.933,
1693
+ "eval_steps_per_second": 0.077,
1694
+ "eval_tanimoto_similarity": 0.0,
1695
+ "eval_valid": 0.9019121813031161,
1696
+ "step": 87500
1697
+ },
1698
+ {
1699
+ "epoch": 8.680213059775104,
1700
+ "grad_norm": 0.017264124006032944,
1701
+ "learning_rate": 3.542333420751848e-05,
1702
+ "loss": 0.0006,
1703
+ "step": 88000
1704
+ },
1705
+ {
1706
+ "epoch": 8.72953245216019,
1707
+ "grad_norm": 0.03280142694711685,
1708
+ "learning_rate": 2.38761194321228e-05,
1709
+ "loss": 0.0004,
1710
+ "step": 88500
1711
+ },
1712
+ {
1713
+ "epoch": 8.778851844545276,
1714
+ "grad_norm": 0.01054272148758173,
1715
+ "learning_rate": 1.257778848521878e-05,
1716
+ "loss": 0.0004,
1717
+ "step": 89000
1718
+ },
1719
+ {
1720
+ "epoch": 8.82817123693036,
1721
+ "grad_norm": 0.026974298059940338,
1722
+ "learning_rate": 4.030361547597777e-06,
1723
+ "loss": 0.0003,
1724
+ "step": 89500
1725
+ },
1726
+ {
1727
+ "epoch": 8.877490629315448,
1728
+ "grad_norm": 0.019895225763320923,
1729
+ "learning_rate": 1.2666994029975898e-07,
1730
+ "loss": 0.0003,
1731
+ "step": 90000
1732
+ },
1733
+ {
1734
+ "epoch": 8.877490629315448,
1735
+ "eval_all_ligands_equal": 0.5953434844192634,
1736
+ "eval_e3_equal": 0.8287004249291785,
1737
+ "eval_e3_graph_edit_distance": Infinity,
1738
+ "eval_e3_graph_edit_distance_norm": Infinity,
1739
+ "eval_e3_has_attachment_point(s)": 0.9800814447592068,
1740
+ "eval_e3_heavy_atoms_difference": 0.6809490084985835,
1741
+ "eval_e3_heavy_atoms_difference_norm": 0.017487914834098253,
1742
+ "eval_e3_tanimoto_similarity": 0.0,
1743
+ "eval_e3_valid": 0.9800814447592068,
1744
+ "eval_has_all_attachment_points": 0.9846848441926346,
1745
+ "eval_has_three_substructures": 0.9999114730878187,
1746
+ "eval_heavy_atoms_difference": 7.618714589235127,
1747
+ "eval_heavy_atoms_difference_norm": 0.10135026066621577,
1748
+ "eval_linker_equal": 0.8446352691218131,
1749
+ "eval_linker_graph_edit_distance": 2.5672804532577907e+61,
1750
+ "eval_linker_graph_edit_distance_norm": Infinity,
1751
+ "eval_linker_has_attachment_point(s)": 0.9974327195467422,
1752
+ "eval_linker_heavy_atoms_difference": 0.221671388101983,
1753
+ "eval_linker_heavy_atoms_difference_norm": 0.002011927125712562,
1754
+ "eval_linker_tanimoto_similarity": 0.0,
1755
+ "eval_linker_valid": 0.9974327195467422,
1756
+ "eval_loss": 0.33729150891304016,
1757
+ "eval_num_fragments": 2.9999114730878187,
1758
+ "eval_poi_equal": 0.7946175637393768,
1759
+ "eval_poi_graph_edit_distance": Infinity,
1760
+ "eval_poi_graph_edit_distance_norm": Infinity,
1761
+ "eval_poi_has_attachment_point(s)": 0.925814447592068,
1762
+ "eval_poi_heavy_atoms_difference": 2.1887393767705383,
1763
+ "eval_poi_heavy_atoms_difference_norm": 0.07438328075051615,
1764
+ "eval_poi_tanimoto_similarity": 0.0,
1765
+ "eval_poi_valid": 0.925814447592068,
1766
+ "eval_reassembly": 0.6028682719546742,
1767
+ "eval_reassembly_nostereo": 0.6284525495750708,
1768
+ "eval_runtime": 2283.6349,
1769
+ "eval_samples_per_second": 4.946,
1770
+ "eval_steps_per_second": 0.078,
1771
+ "eval_tanimoto_similarity": 0.0,
1772
+ "eval_valid": 0.9058073654390935,
1773
+ "step": 90000
1774
  }
1775
  ],
1776
  "logging_steps": 500,
 
1790
  "attributes": {}
1791
  }
1792
  },
1793
+ "total_flos": 7.796769733999043e+17,
1794
  "train_batch_size": 128,
1795
  "trial_name": null,
1796
  "trial_params": null