Training in progress, step 10000, checkpoint

last-checkpoint/model.safetensors

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
-oid sha256:01cc6a83ab314186224748061b29788f5157bf4fe7375abee719050f2ff9c5b9
+oid sha256:d78355b9d349c5518858b86ce7ecf948eb9b97666fe4508dea5d442a9f9c4257
 size 409608164

last-checkpoint/optimizer.pt

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
-oid sha256:d03b6fb5a7d81257ad78d4d926ea31c720afd3183a8d299da49fe70f0b9e54c6
+oid sha256:5df527b2d9ccfff6691f10ef70b8552eab6e09a6c3d3d3adc901e2cc5b3f3710
 size 814647162

last-checkpoint/rng_state.pth

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
-oid sha256:686d5b257f08937e6e06aabc751174f982e9c59f8e12ba2b1fdee7b12fd06dbd
+oid sha256:467678a03880abc67f8f466fe2af00759b5be3112b8eaea586305a7011e36322
 size 14244

last-checkpoint/scheduler.pt

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
-oid sha256:b463218ce64a3c132a1eae021cc090a5bb0b7aa11cdadec71eba5a8c62ceb38b
+oid sha256:6e71287ba09c7f357fed0abd66b3eed52c8161ab12ba588db68125e7661394bc
 size 1064

last-checkpoint/trainer_state.json

@@ -1,9 +1,9 @@
 {
   "best_metric": 0.5098541758727353,
   "best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_cosine-opt25/trial-number=2-learning_rate=4.1e-04-warmup_ratio=0.050-num_cycles=5.000/checkpoint-5000",
-  "epoch": 0.49319392385085814,
+  "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": 0.9505081749889527,
       "step": 5000
+    },
+    {
+      "epoch": 0.542513316235944,
+      "grad_norm": 0.067192941904068,
+      "learning_rate": 2.5722998347357026e-05,
+      "loss": 0.004,
+      "step": 5500
+    },
+    {
+      "epoch": 0.5918327086210298,
+      "grad_norm": 0.15581953525543213,
+      "learning_rate": 0.00032268281141035576,
+      "loss": 0.005,
+      "step": 6000
+    },
+    {
+      "epoch": 0.6411521010061156,
+      "grad_norm": 0.336742103099823,
+      "learning_rate": 0.0003530420755759163,
+      "loss": 0.0502,
+      "step": 6500
+    },
+    {
+      "epoch": 0.6904714933912014,
+      "grad_norm": 0.08952895551919937,
+      "learning_rate": 4.893105364892502e-05,
+      "loss": 0.0127,
+      "step": 7000
+    },
+    {
+      "epoch": 0.7397908857762873,
+      "grad_norm": 0.1288328915834427,
+      "learning_rate": 9.020598403374023e-05,
+      "loss": 0.0056,
+      "step": 7500
+    },
+    {
+      "epoch": 0.7397908857762873,
+      "eval_all_ligands_equal": 0.5009279717189571,
+      "eval_e3_equal": 0.7919575784357048,
+      "eval_e3_graph_edit_distance": 9.999999999999999e+63,
+      "eval_e3_graph_edit_distance_norm": 1.0,
+      "eval_e3_has_attachment_point(s)": 0.9945205479452055,
+      "eval_e3_heavy_atoms_difference": 0.43605832965090585,
+      "eval_e3_heavy_atoms_difference_norm": 0.006540535530209271,
+      "eval_e3_tanimoto_similarity": 0.0,
+      "eval_e3_valid": 0.9945205479452055,
+      "eval_has_all_attachment_points": 0.9980556783031375,
+      "eval_has_three_substructures": 1.0,
+      "eval_heavy_atoms_difference": 3.0039770216526733,
+      "eval_heavy_atoms_difference_norm": 0.03823200102104782,
+      "eval_linker_equal": 0.7307998232434821,
+      "eval_linker_graph_edit_distance": 9.999999999999999e+63,
+      "eval_linker_graph_edit_distance_norm": 1.0,
+      "eval_linker_has_attachment_point(s)": 0.9989394608926204,
+      "eval_linker_heavy_atoms_difference": 0.4122845779938135,
+      "eval_linker_heavy_atoms_difference_norm": -0.004311368730086423,
+      "eval_linker_tanimoto_similarity": 0.0,
+      "eval_linker_valid": 0.9989394608926204,
+      "eval_loss": 0.3087325096130371,
+      "eval_num_fragments": 3.0,
+      "eval_poi_equal": 0.7456473707467963,
+      "eval_poi_graph_edit_distance": 9.999999999999999e+63,
+      "eval_poi_graph_edit_distance_norm": 1.0,
+      "eval_poi_has_attachment_point(s)": 0.9756959787892179,
+      "eval_poi_heavy_atoms_difference": 0.6555899248784799,
+      "eval_poi_heavy_atoms_difference_norm": 0.008748681011243051,
+      "eval_poi_tanimoto_similarity": 0.0,
+      "eval_poi_valid": 0.9756959787892179,
+      "eval_reassembly": 0.5077330976579761,
+      "eval_reassembly_nostereo": 0.5368095448519664,
+      "eval_runtime": 1535.6614,
+      "eval_samples_per_second": 7.368,
+      "eval_steps_per_second": 0.115,
+      "eval_tanimoto_similarity": 0.0,
+      "eval_valid": 0.969244365885992,
+      "step": 7500
+    },
+    {
+      "epoch": 0.789110278161373,
+      "grad_norm": 0.2932059168815613,
+      "learning_rate": 0.00038459458164837333,
+      "loss": 0.0096,
+      "step": 8000
+    },
+    {
+      "epoch": 0.8384296705464589,
+      "grad_norm": 0.6754857301712036,
+      "learning_rate": 0.0002739756007213787,
+      "loss": 0.0496,
+      "step": 8500
+    },
+    {
+      "epoch": 0.8877490629315447,
+      "grad_norm": 0.2761557996273041,
+      "learning_rate": 5.643610823486575e-06,
+      "loss": 0.0147,
+      "step": 9000
+    },
+    {
+      "epoch": 0.9370684553166305,
+      "grad_norm": 0.22613073885440826,
+      "learning_rate": 0.00017946893608695752,
+      "loss": 0.0093,
+      "step": 9500
+    },
+    {
+      "epoch": 0.9863878477017163,
+      "grad_norm": 1.2744674682617188,
+      "learning_rate": 0.00040685588858105847,
+      "loss": 0.029,
+      "step": 10000
+    },
+    {
+      "epoch": 0.9863878477017163,
+      "eval_all_ligands_equal": 0.06637207247017234,
+      "eval_e3_equal": 0.40397702165267346,
+      "eval_e3_graph_edit_distance": 9.999999999999999e+63,
+      "eval_e3_graph_edit_distance_norm": 1.0,
+      "eval_e3_has_attachment_point(s)": 0.971011931064958,
+      "eval_e3_heavy_atoms_difference": 2.9835616438356163,
+      "eval_e3_heavy_atoms_difference_norm": 0.08521778499278253,
+      "eval_e3_tanimoto_similarity": 0.0,
+      "eval_e3_valid": 0.971011931064958,
+      "eval_has_all_attachment_points": 0.9942554131683606,
+      "eval_has_three_substructures": 0.9984975695978789,
+      "eval_heavy_atoms_difference": 13.69712770658418,
+      "eval_heavy_atoms_difference_norm": 0.16811466909371175,
+      "eval_linker_equal": 0.23862129916040653,
+      "eval_linker_graph_edit_distance": 9.999999999999999e+63,
+      "eval_linker_graph_edit_distance_norm": 1.0,
+      "eval_linker_has_attachment_point(s)": 0.9972602739726028,
+      "eval_linker_heavy_atoms_difference": 3.032788334069819,
+      "eval_linker_heavy_atoms_difference_norm": 0.11622827127109912,
+      "eval_linker_tanimoto_similarity": 0.0,
+      "eval_linker_valid": 0.9972602739726028,
+      "eval_loss": 0.35788974165916443,
+      "eval_num_fragments": 2.998497569597879,
+      "eval_poi_equal": 0.4328767123287671,
+      "eval_poi_graph_edit_distance": 9.999999999999999e+63,
+      "eval_poi_graph_edit_distance_norm": 1.0,
+      "eval_poi_has_attachment_point(s)": 0.9274414494034467,
+      "eval_poi_heavy_atoms_difference": 3.7181617322138756,
+      "eval_poi_heavy_atoms_difference_norm": 0.08639693676345507,
+      "eval_poi_tanimoto_similarity": 0.0,
+      "eval_poi_valid": 0.9274414494034467,
+      "eval_reassembly": 0.06787450287229342,
+      "eval_reassembly_nostereo": 0.0758285461776403,
+      "eval_runtime": 1609.6576,
+      "eval_samples_per_second": 7.029,
+      "eval_steps_per_second": 0.11,
+      "eval_tanimoto_similarity": 0.0,
+      "eval_valid": 0.9008395934600089,
+      "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=2-learning_rate=4.1e-04-warmup_ratio=0.050-num_cycles=5.000",
   "trial_params": {