ribesstefano commited on
Commit
b89213f
·
verified ·
1 Parent(s): 79c04b7

Training in progress, step 80000, checkpoint

Browse files
last-checkpoint/model.safetensors CHANGED
@@ -1,3 +1,3 @@
1
  version https://git-lfs.github.com/spec/v1
2
- oid sha256:e0e439abda96a6c46bd7b0745803bc82dce328f1c1e77e3fddc886596e3dbfb7
3
  size 409608164
 
1
  version https://git-lfs.github.com/spec/v1
2
+ oid sha256:d54bfd55ea089caf359cd54ea4d487a917f06328b6be8b42192561be2bc8a91f
3
  size 409608164
last-checkpoint/optimizer.pt CHANGED
@@ -1,3 +1,3 @@
1
  version https://git-lfs.github.com/spec/v1
2
- oid sha256:1cdcf98b9479df166ebb42e0d57dcece23e53751bdb535d71086a4aad3bedb9e
3
  size 814647162
 
1
  version https://git-lfs.github.com/spec/v1
2
+ oid sha256:10bca1bf829fc737442f63e3e44320d84c5155c603a87705277f7613840abe1e
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:abdff6153a7eb893e8cec9e7179db9e14b6c114d35d35782f9954977f7dd1863
3
  size 14244
 
1
  version https://git-lfs.github.com/spec/v1
2
+ oid sha256:4cbe8914c06726264b08ce404e8ec5c32196d3c8863b90924f9c60c625101bfc
3
  size 14244
last-checkpoint/scheduler.pt CHANGED
@@ -1,3 +1,3 @@
1
  version https://git-lfs.github.com/spec/v1
2
- oid sha256:2a8d5a368b4e2efb2f49235ac9b3e52ed97f90c05247b4e0747718cbca6efeec
3
  size 1064
 
1
  version https://git-lfs.github.com/spec/v1
2
+ oid sha256:4bea7d2e0b7e8ee14d0d7947db1ab6d09cdcd158e7a47613c2a94b30e7f838ef
3
  size 1064
last-checkpoint/trainer_state.json CHANGED
@@ -1,9 +1,9 @@
1
  {
2
- "best_metric": 0.5924220963172805,
3
- "best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_cosine-rand-smiles/checkpoint-70000",
4
- "epoch": 7.397908857762872,
5
  "eval_steps": 2500,
6
- "global_step": 75000,
7
  "is_hyper_param_search": false,
8
  "is_local_process_zero": true,
9
  "is_world_process_zero": true,
@@ -1309,6 +1309,160 @@
1309
  "eval_tanimoto_similarity": 0.0,
1310
  "eval_valid": 0.9463526912181303,
1311
  "step": 75000
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1312
  }
1313
  ],
1314
  "logging_steps": 500,
@@ -1328,7 +1482,7 @@
1328
  "attributes": {}
1329
  }
1330
  },
1331
- "total_flos": 6.546932506690821e+17,
1332
  "train_batch_size": 128,
1333
  "trial_name": null,
1334
  "trial_params": null
 
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,
 
1309
  "eval_tanimoto_similarity": 0.0,
1310
  "eval_valid": 0.9463526912181303,
1311
  "step": 75000
1312
+ },
1313
+ {
1314
+ "epoch": 7.447228250147958,
1315
+ "grad_norm": 0.01033720001578331,
1316
+ "learning_rate": 7.0701110028643575e-06,
1317
+ "loss": 0.0003,
1318
+ "step": 75500
1319
+ },
1320
+ {
1321
+ "epoch": 7.496547642533044,
1322
+ "grad_norm": 0.011238239705562592,
1323
+ "learning_rate": 6.798403773068926e-06,
1324
+ "loss": 0.0003,
1325
+ "step": 76000
1326
+ },
1327
+ {
1328
+ "epoch": 7.54586703491813,
1329
+ "grad_norm": 0.01063668355345726,
1330
+ "learning_rate": 6.531726389498183e-06,
1331
+ "loss": 0.0003,
1332
+ "step": 76500
1333
+ },
1334
+ {
1335
+ "epoch": 7.595186427303216,
1336
+ "grad_norm": 0.008092471398413181,
1337
+ "learning_rate": 6.269075957435105e-06,
1338
+ "loss": 0.0003,
1339
+ "step": 77000
1340
+ },
1341
+ {
1342
+ "epoch": 7.644505819688302,
1343
+ "grad_norm": 0.0076515693217515945,
1344
+ "learning_rate": 6.011056357445671e-06,
1345
+ "loss": 0.0003,
1346
+ "step": 77500
1347
+ },
1348
+ {
1349
+ "epoch": 7.644505819688302,
1350
+ "eval_all_ligands_equal": 0.5951664305949008,
1351
+ "eval_e3_equal": 0.8265757790368272,
1352
+ "eval_e3_graph_edit_distance": Infinity,
1353
+ "eval_e3_graph_edit_distance_norm": Infinity,
1354
+ "eval_e3_has_attachment_point(s)": 0.9892882436260623,
1355
+ "eval_e3_heavy_atoms_difference": 0.2443342776203966,
1356
+ "eval_e3_heavy_atoms_difference_norm": 0.0019018359231366443,
1357
+ "eval_e3_tanimoto_similarity": 0.0,
1358
+ "eval_e3_valid": 0.9892882436260623,
1359
+ "eval_has_all_attachment_points": 0.9888456090651558,
1360
+ "eval_has_three_substructures": 0.9992917847025495,
1361
+ "eval_heavy_atoms_difference": 4.572237960339943,
1362
+ "eval_heavy_atoms_difference_norm": 0.06191163540242748,
1363
+ "eval_linker_equal": 0.8482648725212465,
1364
+ "eval_linker_graph_edit_distance": 2.301699716713881e+61,
1365
+ "eval_linker_graph_edit_distance_norm": Infinity,
1366
+ "eval_linker_has_attachment_point(s)": 0.9976983002832861,
1367
+ "eval_linker_heavy_atoms_difference": 0.22016643059490085,
1368
+ "eval_linker_heavy_atoms_difference_norm": 0.0030724834199448584,
1369
+ "eval_linker_tanimoto_similarity": 0.0,
1370
+ "eval_linker_valid": 0.9976983002832861,
1371
+ "eval_loss": 0.3914594054222107,
1372
+ "eval_num_fragments": 3.0003541076487252,
1373
+ "eval_poi_equal": 0.7890403682719547,
1374
+ "eval_poi_graph_edit_distance": Infinity,
1375
+ "eval_poi_graph_edit_distance_norm": Infinity,
1376
+ "eval_poi_has_attachment_point(s)": 0.9580382436260623,
1377
+ "eval_poi_heavy_atoms_difference": 1.2062677053824362,
1378
+ "eval_poi_heavy_atoms_difference_norm": 0.03675441221373476,
1379
+ "eval_poi_tanimoto_similarity": 0.0,
1380
+ "eval_poi_valid": 0.9580382436260623,
1381
+ "eval_reassembly": 0.601628895184136,
1382
+ "eval_reassembly_nostereo": 0.6334100566572238,
1383
+ "eval_runtime": 2314.03,
1384
+ "eval_samples_per_second": 4.882,
1385
+ "eval_steps_per_second": 0.076,
1386
+ "eval_tanimoto_similarity": 0.0,
1387
+ "eval_valid": 0.9475035410764873,
1388
+ "step": 77500
1389
+ },
1390
+ {
1391
+ "epoch": 7.693825212073387,
1392
+ "grad_norm": 0.008383137173950672,
1393
+ "learning_rate": 5.757731379518924e-06,
1394
+ "loss": 0.0003,
1395
+ "step": 78000
1396
+ },
1397
+ {
1398
+ "epoch": 7.7431446044584735,
1399
+ "grad_norm": 0.006558096036314964,
1400
+ "learning_rate": 5.5096559996688554e-06,
1401
+ "loss": 0.0003,
1402
+ "step": 78500
1403
+ },
1404
+ {
1405
+ "epoch": 7.7924639968435585,
1406
+ "grad_norm": 0.012070530094206333,
1407
+ "learning_rate": 5.26589727980922e-06,
1408
+ "loss": 0.0003,
1409
+ "step": 79000
1410
+ },
1411
+ {
1412
+ "epoch": 7.841783389228644,
1413
+ "grad_norm": 0.005785902496427298,
1414
+ "learning_rate": 5.027017407123047e-06,
1415
+ "loss": 0.0003,
1416
+ "step": 79500
1417
+ },
1418
+ {
1419
+ "epoch": 7.89110278161373,
1420
+ "grad_norm": 0.010161773301661015,
1421
+ "learning_rate": 4.79307543969916e-06,
1422
+ "loss": 0.0003,
1423
+ "step": 80000
1424
+ },
1425
+ {
1426
+ "epoch": 7.89110278161373,
1427
+ "eval_all_ligands_equal": 0.5949893767705382,
1428
+ "eval_e3_equal": 0.8257790368271954,
1429
+ "eval_e3_graph_edit_distance": Infinity,
1430
+ "eval_e3_graph_edit_distance_norm": Infinity,
1431
+ "eval_e3_has_attachment_point(s)": 0.9878718130311614,
1432
+ "eval_e3_heavy_atoms_difference": 0.10968484419263456,
1433
+ "eval_e3_heavy_atoms_difference_norm": -0.002931533414796491,
1434
+ "eval_e3_tanimoto_similarity": 0.0,
1435
+ "eval_e3_valid": 0.9878718130311614,
1436
+ "eval_has_all_attachment_points": 0.9905276203966006,
1437
+ "eval_has_three_substructures": 0.9989376770538244,
1438
+ "eval_heavy_atoms_difference": 4.5701133144475925,
1439
+ "eval_heavy_atoms_difference_norm": 0.06153108609413112,
1440
+ "eval_linker_equal": 0.8472025495750708,
1441
+ "eval_linker_graph_edit_distance": 2.6558073654390935e+61,
1442
+ "eval_linker_graph_edit_distance_norm": 0.02850188111677236,
1443
+ "eval_linker_has_attachment_point(s)": 0.9973441926345609,
1444
+ "eval_linker_heavy_atoms_difference": 0.1844900849858357,
1445
+ "eval_linker_heavy_atoms_difference_norm": -0.0007419158301506531,
1446
+ "eval_linker_tanimoto_similarity": 0.0,
1447
+ "eval_linker_valid": 0.9973441926345609,
1448
+ "eval_loss": 0.3949120342731476,
1449
+ "eval_num_fragments": 3.0003541076487252,
1450
+ "eval_poi_equal": 0.7887747875354107,
1451
+ "eval_poi_graph_edit_distance": Infinity,
1452
+ "eval_poi_graph_edit_distance_norm": Infinity,
1453
+ "eval_poi_has_attachment_point(s)": 0.9589235127478754,
1454
+ "eval_poi_heavy_atoms_difference": 1.2103399433427762,
1455
+ "eval_poi_heavy_atoms_difference_norm": 0.034957290196438014,
1456
+ "eval_poi_tanimoto_similarity": 0.0,
1457
+ "eval_poi_valid": 0.9589235127478754,
1458
+ "eval_reassembly": 0.6022485835694051,
1459
+ "eval_reassembly_nostereo": 0.6329674220963173,
1460
+ "eval_runtime": 2318.4828,
1461
+ "eval_samples_per_second": 4.872,
1462
+ "eval_steps_per_second": 0.076,
1463
+ "eval_tanimoto_similarity": 0.0,
1464
+ "eval_valid": 0.9466182719546742,
1465
+ "step": 80000
1466
  }
1467
  ],
1468
  "logging_steps": 500,
 
1482
  "attributes": {}
1483
  }
1484
  },
1485
+ "total_flos": 6.983724670143176e+17,
1486
  "train_batch_size": 128,
1487
  "trial_name": null,
1488
  "trial_params": null