Training in progress, step 10000, checkpoint

last-checkpoint/model.safetensors

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
-oid sha256:f676607cd0397b1f5d8459ac2d3832aa6dc942f817980077bd2b7bdb170a2299
+oid sha256:8c68f9cc8640a1f2750b15328a4cb174ace0f1e564e2297a8c2b4f5a0e74c737
 size 409608164

last-checkpoint/optimizer.pt

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
-oid sha256:f7d11f3a46c7c00825c3eadc2dbdf53e3b820ad724200e9c0387872d22ba4248
+oid sha256:236d0d0e1d3d3bd11456cd16c52bec8bb6636a8bb5401ecc809d9803cd2d91f7
 size 814647162

last-checkpoint/rng_state.pth

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
-oid sha256:6de728555fabd8cf02c37f2038f990b0194c12700f952b8a8fbf3c13da0cdf9d
+oid sha256:ffe5e77a84d9bf1e48157505bdf2cce2d248a92b34e9ba74ee38f9fb52ce2ac0
 size 14244

last-checkpoint/scheduler.pt

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
-oid sha256:850c0f67bc5e910c481d6d749e2efd06031ffcdc3209d834462db0427281420d
+oid sha256:53dcf2f4afbc4e86edee9525058b1f129fb67afb5b9d175ca9d0d6ef33304a5b
 size 1192

last-checkpoint/trainer_state.json

@@ -1,9 +1,9 @@
 {
-  "best_metric": 0.5199292973928413,
-  "best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_reduce-opt25/trial-number=19-learning_rate=8.0e-05-warmup_ratio=0.060-min_lr=0.000-factor=0.970/checkpoint-5000",
-  "epoch": 0.49319392385085814,
+  "best_metric": 0.5588157313300928,
+  "best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_reduce-opt25/trial-number=19-learning_rate=8.0e-05-warmup_ratio=0.060-min_lr=0.000-factor=0.970/checkpoint-10000",
+  "epoch": 0.9863878477017163,
   "eval_steps": 2500,
-  "global_step": 5000,
+  "global_step": 10000,
   "is_hyper_param_search": true,
   "is_local_process_zero": true,
   "is_world_process_zero": true,
@@ -119,6 +119,160 @@
       "eval_tanimoto_similarity": 0.0,
       "eval_valid": 0.8945647370746797,
       "step": 5000
+    },
+    {
+      "epoch": 0.542513316235944,
+      "grad_norm": 0.07127052545547485,
+      "learning_rate": 8.027431614642607e-05,
+      "loss": 0.0051,
+      "step": 5500
+    },
+    {
+      "epoch": 0.5918327086210298,
+      "grad_norm": 0.0946563333272934,
+      "learning_rate": 8.027431614642607e-05,
+      "loss": 0.005,
+      "step": 6000
+    },
+    {
+      "epoch": 0.6411521010061156,
+      "grad_norm": 0.06068830564618111,
+      "learning_rate": 8.027431614642607e-05,
+      "loss": 0.0057,
+      "step": 6500
+    },
+    {
+      "epoch": 0.6904714933912014,
+      "grad_norm": 0.08396610617637634,
+      "learning_rate": 8.027431614642607e-05,
+      "loss": 0.0034,
+      "step": 7000
+    },
+    {
+      "epoch": 0.7397908857762873,
+      "grad_norm": 0.08121811598539352,
+      "learning_rate": 8.027431614642607e-05,
+      "loss": 0.0033,
+      "step": 7500
+    },
+    {
+      "epoch": 0.7397908857762873,
+      "eval_all_ligands_equal": 0.552364118426867,
+      "eval_e3_equal": 0.8115775519222271,
+      "eval_e3_graph_edit_distance": 9.999999999999999e+63,
+      "eval_e3_graph_edit_distance_norm": 1.0,
+      "eval_e3_has_attachment_point(s)": 0.9831197525408749,
+      "eval_e3_heavy_atoms_difference": 0.7549270879363676,
+      "eval_e3_heavy_atoms_difference_norm": 0.020315382284783225,
+      "eval_e3_tanimoto_similarity": 0.0,
+      "eval_e3_valid": 0.9831197525408749,
+      "eval_has_all_attachment_points": 0.9861246133451171,
+      "eval_has_three_substructures": 0.9994697304463102,
+      "eval_heavy_atoms_difference": 8.231462660185594,
+      "eval_heavy_atoms_difference_norm": 0.10942372385980337,
+      "eval_linker_equal": 0.7871851524524967,
+      "eval_linker_graph_edit_distance": 9.999999999999999e+63,
+      "eval_linker_graph_edit_distance_norm": 1.0,
+      "eval_linker_has_attachment_point(s)": 0.996464869642068,
+      "eval_linker_heavy_atoms_difference": 0.4628369421122404,
+      "eval_linker_heavy_atoms_difference_norm": 0.008046427004901976,
+      "eval_linker_tanimoto_similarity": 0.0,
+      "eval_linker_valid": 0.996464869642068,
+      "eval_loss": 0.3040188252925873,
+      "eval_num_fragments": 2.9998232434821035,
+      "eval_poi_equal": 0.7715422006186479,
+      "eval_poi_graph_edit_distance": 9.999999999999999e+63,
+      "eval_poi_graph_edit_distance_norm": 1.0,
+      "eval_poi_has_attachment_point(s)": 0.9170128148475475,
+      "eval_poi_heavy_atoms_difference": 2.2678745028722935,
+      "eval_poi_heavy_atoms_difference_norm": 0.07297810777653783,
+      "eval_poi_tanimoto_similarity": 0.0,
+      "eval_poi_valid": 0.9170128148475475,
+      "eval_reassembly": 0.5604949182501104,
+      "eval_reassembly_nostereo": 0.5799381352187362,
+      "eval_runtime": 1492.6054,
+      "eval_samples_per_second": 7.581,
+      "eval_steps_per_second": 0.119,
+      "eval_tanimoto_similarity": 0.0,
+      "eval_valid": 0.8988952717631463,
+      "step": 7500
+    },
+    {
+      "epoch": 0.789110278161373,
+      "grad_norm": 0.07443885505199432,
+      "learning_rate": 8.027431614642607e-05,
+      "loss": 0.0032,
+      "step": 8000
+    },
+    {
+      "epoch": 0.8384296705464589,
+      "grad_norm": 0.10396549850702286,
+      "learning_rate": 8.027431614642607e-05,
+      "loss": 0.0033,
+      "step": 8500
+    },
+    {
+      "epoch": 0.8877490629315447,
+      "grad_norm": 0.0768752321600914,
+      "learning_rate": 8.027431614642607e-05,
+      "loss": 0.0041,
+      "step": 9000
+    },
+    {
+      "epoch": 0.9370684553166305,
+      "grad_norm": 0.07676319032907486,
+      "learning_rate": 8.027431614642607e-05,
+      "loss": 0.0031,
+      "step": 9500
+    },
+    {
+      "epoch": 0.9863878477017163,
+      "grad_norm": 0.05903030186891556,
+      "learning_rate": 8.027431614642607e-05,
+      "loss": 0.0025,
+      "step": 10000
+    },
+    {
+      "epoch": 0.9863878477017163,
+      "eval_all_ligands_equal": 0.5588157313300928,
+      "eval_e3_equal": 0.8097216084843128,
+      "eval_e3_graph_edit_distance": 9.999999999999999e+63,
+      "eval_e3_graph_edit_distance_norm": 1.0,
+      "eval_e3_has_attachment_point(s)": 0.9815289438798056,
+      "eval_e3_heavy_atoms_difference": 0.6401237295625276,
+      "eval_e3_heavy_atoms_difference_norm": 0.017142329262750198,
+      "eval_e3_tanimoto_similarity": 0.0,
+      "eval_e3_valid": 0.9815289438798056,
+      "eval_has_all_attachment_points": 0.984003535130358,
+      "eval_has_three_substructures": 0.999116217410517,
+      "eval_heavy_atoms_difference": 7.976314626601856,
+      "eval_heavy_atoms_difference_norm": 0.10663825505650316,
+      "eval_linker_equal": 0.795581087052585,
+      "eval_linker_graph_edit_distance": 9.999999999999999e+63,
+      "eval_linker_graph_edit_distance_norm": 1.0,
+      "eval_linker_has_attachment_point(s)": 0.9961113566062748,
+      "eval_linker_heavy_atoms_difference": 0.3717189571365444,
+      "eval_linker_heavy_atoms_difference_norm": 0.00716642746514771,
+      "eval_linker_tanimoto_similarity": 0.0,
+      "eval_linker_valid": 0.9961113566062748,
+      "eval_loss": 0.29810017347335815,
+      "eval_num_fragments": 2.9992929739284135,
+      "eval_poi_equal": 0.7748121961997348,
+      "eval_poi_graph_edit_distance": 9.999999999999999e+63,
+      "eval_poi_graph_edit_distance_norm": 1.0,
+      "eval_poi_has_attachment_point(s)": 0.9217852408307556,
+      "eval_poi_heavy_atoms_difference": 2.4131683605832963,
+      "eval_poi_heavy_atoms_difference_norm": 0.07863735459718353,
+      "eval_poi_tanimoto_similarity": 0.0,
+      "eval_poi_valid": 0.9217852408307556,
+      "eval_reassembly": 0.5674768007070261,
+      "eval_reassembly_nostereo": 0.5911621741051701,
+      "eval_runtime": 1506.4595,
+      "eval_samples_per_second": 7.511,
+      "eval_steps_per_second": 0.117,
+      "eval_tanimoto_similarity": 0.0,
+      "eval_valid": 0.9027839151568714,
+      "step": 10000
     }
   ],
   "logging_steps": 500,
@@ -133,12 +287,12 @@
         "should_evaluate": false,
         "should_log": false,
         "should_save": true,
-        "should_training_stop": false
+        "should_training_stop": true
       },
       "attributes": {}
     }
   },
-  "total_flos": 4.33139477262336e+16,
+  "total_flos": 8.663036348367667e+16,
   "train_batch_size": 128,
   "trial_name": "trial-number=19-learning_rate=8.0e-05-warmup_ratio=0.060-min_lr=0.000-factor=0.970",
   "trial_params": {