Training in progress, step 80000, checkpoint

last-checkpoint/model.safetensors

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
-oid sha256:a98a5e9bef6d4ebdaeb329f32cb46c28f049fd5f350830fe301e04c71cf21988
+oid sha256:20c144c4f4fca6ebc834b99a6f9102cb7bb19e23b6eb2de01a86bacd4e6b922d
 size 409608164

last-checkpoint/optimizer.pt

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
-oid sha256:067e76a7011912500701a7340bde9586e6575433596888868ed8cfa5f87b564d
+oid sha256:868af783f0d974b5f21388a5be072c3fb0feaa32f17878a93188743721c19ecc
 size 814647162

last-checkpoint/rng_state.pth

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
-oid sha256:c7987468e65195dfd95052d8f291273f12b1b47826b908319589b645b381f8dd
+oid sha256:43920dd8eb8c9755ddd7208202c87473ef12dff1e9b3c13fe4cf34b44cea1969
 size 14244

last-checkpoint/scheduler.pt

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
-oid sha256:0c2ba08ff10ddd66d36e7c04eee15a43ad5954d69f1d9c726de7aa84faf6c994
+oid sha256:d8488275678331fd7ba0524626d31667c963ce2fef1487f06fa0068a2cb208a8
 size 1192

last-checkpoint/trainer_state.json

@@ -1,9 +1,9 @@
 {
   "best_metric": 0.5933073654390935,
   "best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_reduce-rand-smiles/checkpoint-70000",
-  "epoch": 7.397908857762872,
+  "epoch": 7.89110278161373,
   "eval_steps": 2500,
-  "global_step": 75000,
+  "global_step": 80000,
   "is_hyper_param_search": false,
   "is_local_process_zero": true,
   "is_world_process_zero": true,
@@ -1309,6 +1309,160 @@
       "eval_tanimoto_similarity": 0.0,
       "eval_valid": 0.9429001416430595,
       "step": 75000
+    },
+    {
+      "epoch": 7.447228250147958,
+      "grad_norm": 0.044476717710494995,
+      "learning_rate": 5e-05,
+      "loss": 0.0007,
+      "step": 75500
+    },
+    {
+      "epoch": 7.496547642533044,
+      "grad_norm": 0.026762189343571663,
+      "learning_rate": 5e-05,
+      "loss": 0.0007,
+      "step": 76000
+    },
+    {
+      "epoch": 7.54586703491813,
+      "grad_norm": 0.01543725747615099,
+      "learning_rate": 5e-05,
+      "loss": 0.0006,
+      "step": 76500
+    },
+    {
+      "epoch": 7.595186427303216,
+      "grad_norm": 0.03706732764840126,
+      "learning_rate": 5e-05,
+      "loss": 0.0009,
+      "step": 77000
+    },
+    {
+      "epoch": 7.644505819688302,
+      "grad_norm": 0.018150992691516876,
+      "learning_rate": 5e-05,
+      "loss": 0.0006,
+      "step": 77500
+    },
+    {
+      "epoch": 7.644505819688302,
+      "eval_all_ligands_equal": 0.5914483002832861,
+      "eval_e3_equal": 0.8292315864022662,
+      "eval_e3_graph_edit_distance": Infinity,
+      "eval_e3_graph_edit_distance_norm": Infinity,
+      "eval_e3_has_attachment_point(s)": 0.9844192634560907,
+      "eval_e3_heavy_atoms_difference": 0.6906869688385269,
+      "eval_e3_heavy_atoms_difference_norm": 0.023107174439915137,
+      "eval_e3_tanimoto_similarity": 0.0,
+      "eval_e3_valid": 0.9844192634560907,
+      "eval_has_all_attachment_points": 0.9919440509915014,
+      "eval_has_three_substructures": 1.0,
+      "eval_heavy_atoms_difference": 5.788597733711049,
+      "eval_heavy_atoms_difference_norm": 0.07756553947808909,
+      "eval_linker_equal": 0.8436614730878187,
+      "eval_linker_graph_edit_distance": 1.2393767705382436e+61,
+      "eval_linker_graph_edit_distance_norm": 0.02975442150108382,
+      "eval_linker_has_attachment_point(s)": 0.9987606232294618,
+      "eval_linker_heavy_atoms_difference": 0.2759383852691218,
+      "eval_linker_heavy_atoms_difference_norm": 0.005473719712206602,
+      "eval_linker_tanimoto_similarity": 0.0,
+      "eval_linker_valid": 0.9987606232294618,
+      "eval_loss": 0.3599880337715149,
+      "eval_num_fragments": 3.0,
+      "eval_poi_equal": 0.7856763456090652,
+      "eval_poi_graph_edit_distance": Infinity,
+      "eval_poi_graph_edit_distance_norm": Infinity,
+      "eval_poi_has_attachment_point(s)": 0.9498937677053825,
+      "eval_poi_heavy_atoms_difference": 1.5098264872521245,
+      "eval_poi_heavy_atoms_difference_norm": 0.04864452944775116,
+      "eval_poi_tanimoto_similarity": 0.0,
+      "eval_poi_valid": 0.9498937677053825,
+      "eval_reassembly": 0.5994157223796034,
+      "eval_reassembly_nostereo": 0.6316395184135978,
+      "eval_runtime": 2294.7006,
+      "eval_samples_per_second": 4.923,
+      "eval_steps_per_second": 0.077,
+      "eval_tanimoto_similarity": 0.0,
+      "eval_valid": 0.9340474504249292,
+      "step": 77500
+    },
+    {
+      "epoch": 7.693825212073387,
+      "grad_norm": 0.01304660364985466,
+      "learning_rate": 5e-05,
+      "loss": 0.0005,
+      "step": 78000
+    },
+    {
+      "epoch": 7.7431446044584735,
+      "grad_norm": 0.0160418301820755,
+      "learning_rate": 5e-05,
+      "loss": 0.0007,
+      "step": 78500
+    },
+    {
+      "epoch": 7.7924639968435585,
+      "grad_norm": 0.014610692858695984,
+      "learning_rate": 5e-05,
+      "loss": 0.0007,
+      "step": 79000
+    },
+    {
+      "epoch": 7.841783389228644,
+      "grad_norm": 0.01852056384086609,
+      "learning_rate": 5e-05,
+      "loss": 0.0006,
+      "step": 79500
+    },
+    {
+      "epoch": 7.89110278161373,
+      "grad_norm": 0.027739811688661575,
+      "learning_rate": 5e-05,
+      "loss": 0.0006,
+      "step": 80000
+    },
+    {
+      "epoch": 7.89110278161373,
+      "eval_all_ligands_equal": 0.5888810198300283,
+      "eval_e3_equal": 0.8214412181303116,
+      "eval_e3_graph_edit_distance": Infinity,
+      "eval_e3_graph_edit_distance_norm": Infinity,
+      "eval_e3_has_attachment_point(s)": 0.9830028328611898,
+      "eval_e3_heavy_atoms_difference": 0.5424043909348442,
+      "eval_e3_heavy_atoms_difference_norm": 0.01575299549507441,
+      "eval_e3_tanimoto_similarity": 0.0,
+      "eval_e3_valid": 0.9830028328611898,
+      "eval_has_all_attachment_points": 0.9889341359773371,
+      "eval_has_three_substructures": 0.9995573654390935,
+      "eval_heavy_atoms_difference": 5.354284702549575,
+      "eval_heavy_atoms_difference_norm": 0.07234431726909056,
+      "eval_linker_equal": 0.8450779036827195,
+      "eval_linker_graph_edit_distance": 3.629603399433428e+61,
+      "eval_linker_graph_edit_distance_norm": 0.029242047752320765,
+      "eval_linker_has_attachment_point(s)": 0.9963703966005666,
+      "eval_linker_heavy_atoms_difference": 0.20573654390934845,
+      "eval_linker_heavy_atoms_difference_norm": 0.0011033908121370318,
+      "eval_linker_tanimoto_similarity": 0.0,
+      "eval_linker_valid": 0.9963703966005666,
+      "eval_loss": 0.34423062205314636,
+      "eval_num_fragments": 2.999734419263456,
+      "eval_poi_equal": 0.7865616147308782,
+      "eval_poi_graph_edit_distance": 4.727337110481586e+62,
+      "eval_poi_graph_edit_distance_norm": Infinity,
+      "eval_poi_has_attachment_point(s)": 0.9527266288951841,
+      "eval_poi_heavy_atoms_difference": 1.464058073654391,
+      "eval_poi_heavy_atoms_difference_norm": 0.045003402378614825,
+      "eval_poi_tanimoto_similarity": 0.0,
+      "eval_poi_valid": 0.9527266288951841,
+      "eval_reassembly": 0.5959631728045326,
+      "eval_reassembly_nostereo": 0.6296919263456091,
+      "eval_runtime": 2330.481,
+      "eval_samples_per_second": 4.847,
+      "eval_steps_per_second": 0.076,
+      "eval_tanimoto_similarity": 0.0,
+      "eval_valid": 0.9351983002832861,
+      "step": 80000
     }
   ],
   "logging_steps": 500,
@@ -1328,7 +1482,7 @@
       "attributes": {}
     }
   },
-  "total_flos": 6.546932506690821e+17,
+  "total_flos": 6.983724670143176e+17,
   "train_batch_size": 128,
   "trial_name": null,
   "trial_params": null