ribesstefano commited on
Commit
b9f83c7
·
verified ·
1 Parent(s): 9ff73a0

Training in progress, step 85000, checkpoint

Browse files
last-checkpoint/model.safetensors CHANGED
@@ -1,3 +1,3 @@
1
  version https://git-lfs.github.com/spec/v1
2
- oid sha256:d54bfd55ea089caf359cd54ea4d487a917f06328b6be8b42192561be2bc8a91f
3
  size 409608164
 
1
  version https://git-lfs.github.com/spec/v1
2
+ oid sha256:bade3186c939746aee4449e0ff57101ff4b77afbea832800d563cd2a9dff5c23
3
  size 409608164
last-checkpoint/optimizer.pt CHANGED
@@ -1,3 +1,3 @@
1
  version https://git-lfs.github.com/spec/v1
2
- oid sha256:10bca1bf829fc737442f63e3e44320d84c5155c603a87705277f7613840abe1e
3
  size 814647162
 
1
  version https://git-lfs.github.com/spec/v1
2
+ oid sha256:ab2838167b6f207e5ff9462a8152a1096f09984f229962c877b90f52c09efede
3
  size 814647162
last-checkpoint/rng_state.pth CHANGED
@@ -1,3 +1,3 @@
1
  version https://git-lfs.github.com/spec/v1
2
- oid sha256:4cbe8914c06726264b08ce404e8ec5c32196d3c8863b90924f9c60c625101bfc
3
  size 14244
 
1
  version https://git-lfs.github.com/spec/v1
2
+ oid sha256:74e388ca8334252df148488d1991df78557ce10af3baa0d6ba3c2b6ef12523fe
3
  size 14244
last-checkpoint/scheduler.pt CHANGED
@@ -1,3 +1,3 @@
1
  version https://git-lfs.github.com/spec/v1
2
- oid sha256:4bea7d2e0b7e8ee14d0d7947db1ab6d09cdcd158e7a47613c2a94b30e7f838ef
3
  size 1064
 
1
  version https://git-lfs.github.com/spec/v1
2
+ oid sha256:bc672e72b4f6931672a9ebc2cb446a053ea93c3be41c5f8f873f2559810a72c6
3
  size 1064
last-checkpoint/trainer_state.json CHANGED
@@ -1,9 +1,9 @@
1
  {
2
- "best_metric": 0.5949893767705382,
3
- "best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_cosine-rand-smiles/checkpoint-80000",
4
- "epoch": 7.89110278161373,
5
  "eval_steps": 2500,
6
- "global_step": 80000,
7
  "is_hyper_param_search": false,
8
  "is_local_process_zero": true,
9
  "is_world_process_zero": true,
@@ -1463,6 +1463,160 @@
1463
  "eval_tanimoto_similarity": 0.0,
1464
  "eval_valid": 0.9466182719546742,
1465
  "step": 80000
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1466
  }
1467
  ],
1468
  "logging_steps": 500,
@@ -1482,7 +1636,7 @@
1482
  "attributes": {}
1483
  }
1484
  },
1485
- "total_flos": 6.983724670143176e+17,
1486
  "train_batch_size": 128,
1487
  "trial_name": null,
1488
  "trial_params": null
 
1
  {
2
+ "best_metric": 0.5959631728045326,
3
+ "best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_cosine-rand-smiles/checkpoint-85000",
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,
 
1463
  "eval_tanimoto_similarity": 0.0,
1464
  "eval_valid": 0.9466182719546742,
1465
  "step": 80000
1466
+ },
1467
+ {
1468
+ "epoch": 7.940422173998816,
1469
+ "grad_norm": 0.021738652139902115,
1470
+ "learning_rate": 4.564582083701799e-06,
1471
+ "loss": 0.0003,
1472
+ "step": 80500
1473
+ },
1474
+ {
1475
+ "epoch": 7.989741566383902,
1476
+ "grad_norm": 0.01311516109853983,
1477
+ "learning_rate": 4.340678043241161e-06,
1478
+ "loss": 0.0003,
1479
+ "step": 81000
1480
+ },
1481
+ {
1482
+ "epoch": 8.039060958768989,
1483
+ "grad_norm": 0.03375653550028801,
1484
+ "learning_rate": 4.121881591200602e-06,
1485
+ "loss": 0.0002,
1486
+ "step": 81500
1487
+ },
1488
+ {
1489
+ "epoch": 8.088380351154074,
1490
+ "grad_norm": 0.01043145451694727,
1491
+ "learning_rate": 3.908246820460176e-06,
1492
+ "loss": 0.0002,
1493
+ "step": 82000
1494
+ },
1495
+ {
1496
+ "epoch": 8.137699743539159,
1497
+ "grad_norm": 0.008790087886154652,
1498
+ "learning_rate": 3.6998265477814154e-06,
1499
+ "loss": 0.0002,
1500
+ "step": 82500
1501
+ },
1502
+ {
1503
+ "epoch": 8.137699743539159,
1504
+ "eval_all_ligands_equal": 0.5950779036827195,
1505
+ "eval_e3_equal": 0.8269298866855525,
1506
+ "eval_e3_graph_edit_distance": Infinity,
1507
+ "eval_e3_graph_edit_distance_norm": Infinity,
1508
+ "eval_e3_has_attachment_point(s)": 0.9907932011331445,
1509
+ "eval_e3_heavy_atoms_difference": 0.020095609065155808,
1510
+ "eval_e3_heavy_atoms_difference_norm": -0.005098161544823606,
1511
+ "eval_e3_tanimoto_similarity": 0.0,
1512
+ "eval_e3_valid": 0.9907932011331445,
1513
+ "eval_has_all_attachment_points": 0.9908817280453258,
1514
+ "eval_has_three_substructures": 0.9994688385269122,
1515
+ "eval_heavy_atoms_difference": 4.166873229461756,
1516
+ "eval_heavy_atoms_difference_norm": 0.056463252320257784,
1517
+ "eval_linker_equal": 0.8476451841359773,
1518
+ "eval_linker_graph_edit_distance": Infinity,
1519
+ "eval_linker_graph_edit_distance_norm": Infinity,
1520
+ "eval_linker_has_attachment_point(s)": 0.9973441926345609,
1521
+ "eval_linker_heavy_atoms_difference": 0.18369334277620397,
1522
+ "eval_linker_heavy_atoms_difference_norm": 0.0003880178606031887,
1523
+ "eval_linker_tanimoto_similarity": 0.0,
1524
+ "eval_linker_valid": 0.9973441926345609,
1525
+ "eval_loss": 0.39738067984580994,
1526
+ "eval_num_fragments": 3.0001770538243626,
1527
+ "eval_poi_equal": 0.7907223796033994,
1528
+ "eval_poi_graph_edit_distance": Infinity,
1529
+ "eval_poi_graph_edit_distance_norm": Infinity,
1530
+ "eval_poi_has_attachment_point(s)": 0.9626416430594901,
1531
+ "eval_poi_heavy_atoms_difference": 1.1489907932011332,
1532
+ "eval_poi_heavy_atoms_difference_norm": 0.034174711553182684,
1533
+ "eval_poi_tanimoto_similarity": 0.0,
1534
+ "eval_poi_valid": 0.9626416430594901,
1535
+ "eval_reassembly": 0.6020715297450425,
1536
+ "eval_reassembly_nostereo": 0.6333215297450425,
1537
+ "eval_runtime": 2310.7745,
1538
+ "eval_samples_per_second": 4.888,
1539
+ "eval_steps_per_second": 0.077,
1540
+ "eval_tanimoto_similarity": 0.0,
1541
+ "eval_valid": 0.9522839943342776,
1542
+ "step": 82500
1543
+ },
1544
+ {
1545
+ "epoch": 8.187019135924245,
1546
+ "grad_norm": 0.010825219564139843,
1547
+ "learning_rate": 3.4970733201485363e-06,
1548
+ "loss": 0.0002,
1549
+ "step": 83000
1550
+ },
1551
+ {
1552
+ "epoch": 8.23633852830933,
1553
+ "grad_norm": 0.02623472549021244,
1554
+ "learning_rate": 3.2992246426767598e-06,
1555
+ "loss": 0.0002,
1556
+ "step": 83500
1557
+ },
1558
+ {
1559
+ "epoch": 8.285657920694417,
1560
+ "grad_norm": 0.00604247534647584,
1561
+ "learning_rate": 3.1067410313554478e-06,
1562
+ "loss": 0.0002,
1563
+ "step": 84000
1564
+ },
1565
+ {
1566
+ "epoch": 8.334977313079502,
1567
+ "grad_norm": 0.010682527907192707,
1568
+ "learning_rate": 2.9196700737611133e-06,
1569
+ "loss": 0.0002,
1570
+ "step": 84500
1571
+ },
1572
+ {
1573
+ "epoch": 8.384296705464589,
1574
+ "grad_norm": 0.006912824232131243,
1575
+ "learning_rate": 2.7384157653582875e-06,
1576
+ "loss": 0.0002,
1577
+ "step": 85000
1578
+ },
1579
+ {
1580
+ "epoch": 8.384296705464589,
1581
+ "eval_all_ligands_equal": 0.5959631728045326,
1582
+ "eval_e3_equal": 0.8273725212464589,
1583
+ "eval_e3_graph_edit_distance": Infinity,
1584
+ "eval_e3_graph_edit_distance_norm": Infinity,
1585
+ "eval_e3_has_attachment_point(s)": 0.9899964589235127,
1586
+ "eval_e3_heavy_atoms_difference": 0.11968838526912182,
1587
+ "eval_e3_heavy_atoms_difference_norm": -0.0009492417791004414,
1588
+ "eval_e3_tanimoto_similarity": 0.0,
1589
+ "eval_e3_valid": 0.9899964589235127,
1590
+ "eval_has_all_attachment_points": 0.9893767705382436,
1591
+ "eval_has_three_substructures": 0.9993803116147308,
1592
+ "eval_heavy_atoms_difference": 4.283817280453258,
1593
+ "eval_heavy_atoms_difference_norm": 0.05811594320539324,
1594
+ "eval_linker_equal": 0.8491501416430595,
1595
+ "eval_linker_graph_edit_distance": 2.9213881019830026e+61,
1596
+ "eval_linker_graph_edit_distance_norm": Infinity,
1597
+ "eval_linker_has_attachment_point(s)": 0.9970786118980169,
1598
+ "eval_linker_heavy_atoms_difference": 0.1703257790368272,
1599
+ "eval_linker_heavy_atoms_difference_norm": -0.000978229223694918,
1600
+ "eval_linker_tanimoto_similarity": 0.0,
1601
+ "eval_linker_valid": 0.9970786118980169,
1602
+ "eval_loss": 0.39642128348350525,
1603
+ "eval_num_fragments": 3.000619688385269,
1604
+ "eval_poi_equal": 0.7903682719546742,
1605
+ "eval_poi_graph_edit_distance": Infinity,
1606
+ "eval_poi_graph_edit_distance_norm": Infinity,
1607
+ "eval_poi_has_attachment_point(s)": 0.9614907932011332,
1608
+ "eval_poi_heavy_atoms_difference": 1.1409348441926346,
1609
+ "eval_poi_heavy_atoms_difference_norm": 0.033616156238003056,
1610
+ "eval_poi_tanimoto_similarity": 0.0,
1611
+ "eval_poi_valid": 0.9614907932011332,
1612
+ "eval_reassembly": 0.6024256373937678,
1613
+ "eval_reassembly_nostereo": 0.6345609065155807,
1614
+ "eval_runtime": 2317.1994,
1615
+ "eval_samples_per_second": 4.875,
1616
+ "eval_steps_per_second": 0.076,
1617
+ "eval_tanimoto_similarity": 0.0,
1618
+ "eval_valid": 0.9502478753541076,
1619
+ "step": 85000
1620
  }
1621
  ],
1622
  "logging_steps": 500,
 
1636
  "attributes": {}
1637
  }
1638
  },
1639
+ "total_flos": 7.419926048624763e+17,
1640
  "train_batch_size": 128,
1641
  "trial_name": null,
1642
  "trial_params": null