Training in progress, step 10000, checkpoint

last-checkpoint/model.safetensors

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
-oid sha256:932a8008bed9e653eed8a19263adabcb601c83f6d9f5501efb6e70ea01879f82
+oid sha256:7d4c9de4aefc20647fa99d39bfde363ec849a5042c894242e07adf141ce4454f
 size 409608164

last-checkpoint/optimizer.pt

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
-oid sha256:7947f651386a9e07d580bbd40597014289d14fac6a1e2d75c63651cccdd95c39
+oid sha256:a81078ed187a174a02d150e5fd269f40e45056ec47b64bb0f4df9a38bbe73817
 size 814647162

last-checkpoint/rng_state.pth

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
-oid sha256:1b0866c85df3b475452c1f6b2dd9530503696e0c3fbea41408fd3b98cfdefb13
+oid sha256:ca8e8a22fe037de43f552be26fde69c957c4294d3f5e193809ee0c8388ae3d1c
 size 14244

last-checkpoint/scheduler.pt

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
-oid sha256:5a40c0fd485502098f3bc3e7babde4ac855a4c2c523b8d9b3f09fcc70ba2c07d
+oid sha256:261c4ef52e2149f96eedc5ad4cd9432f645fe92a07619798bca1a0c85e926c74
 size 1192

last-checkpoint/trainer_state.json

@@ -1,9 +1,9 @@
 {
-  "best_metric": 0.517454706142289,
-  "best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_reduce-opt25/trial-number=23-learning_rate=5.8e-05-warmup_ratio=0.050-min_lr=0.000-factor=0.800/checkpoint-5000",
-  "epoch": 0.49319392385085814,
+  "best_metric": 0.5527176314626602,
+  "best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_reduce-opt25/trial-number=23-learning_rate=5.8e-05-warmup_ratio=0.050-min_lr=0.000-factor=0.800/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": 0.9047282368537339,
       "step": 5000
+    },
+    {
+      "epoch": 0.542513316235944,
+      "grad_norm": 0.1013902872800827,
+      "learning_rate": 5.8123802212920094e-05,
+      "loss": 0.007,
+      "step": 5500
+    },
+    {
+      "epoch": 0.5918327086210298,
+      "grad_norm": 0.095343217253685,
+      "learning_rate": 5.8123802212920094e-05,
+      "loss": 0.005,
+      "step": 6000
+    },
+    {
+      "epoch": 0.6411521010061156,
+      "grad_norm": 0.0741553008556366,
+      "learning_rate": 5.8123802212920094e-05,
+      "loss": 0.0046,
+      "step": 6500
+    },
+    {
+      "epoch": 0.6904714933912014,
+      "grad_norm": 0.07309788465499878,
+      "learning_rate": 5.8123802212920094e-05,
+      "loss": 0.0041,
+      "step": 7000
+    },
+    {
+      "epoch": 0.7397908857762873,
+      "grad_norm": 0.12277767062187195,
+      "learning_rate": 5.8123802212920094e-05,
+      "loss": 0.0039,
+      "step": 7500
+    },
+    {
+      "epoch": 0.7397908857762873,
+      "eval_all_ligands_equal": 0.5486522315510385,
+      "eval_e3_equal": 0.8102518780380027,
+      "eval_e3_graph_edit_distance": 9.999999999999999e+63,
+      "eval_e3_graph_edit_distance_norm": 1.0,
+      "eval_e3_has_attachment_point(s)": 0.9855943437914273,
+      "eval_e3_heavy_atoms_difference": 0.34962439239946974,
+      "eval_e3_heavy_atoms_difference_norm": 0.005698624810067466,
+      "eval_e3_tanimoto_similarity": 0.0,
+      "eval_e3_valid": 0.9855943437914273,
+      "eval_has_all_attachment_points": 0.984887317719841,
+      "eval_has_three_substructures": 0.9994697304463102,
+      "eval_heavy_atoms_difference": 7.842775077330977,
+      "eval_heavy_atoms_difference_norm": 0.10476501334640989,
+      "eval_linker_equal": 0.7788775961113567,
+      "eval_linker_graph_edit_distance": 9.999999999999999e+63,
+      "eval_linker_graph_edit_distance_norm": 1.0,
+      "eval_linker_has_attachment_point(s)": 0.9950508174988952,
+      "eval_linker_heavy_atoms_difference": 0.4073353954927088,
+      "eval_linker_heavy_atoms_difference_norm": 0.008577510867520627,
+      "eval_linker_tanimoto_similarity": 0.0,
+      "eval_linker_valid": 0.9950508174988952,
+      "eval_loss": 0.30415305495262146,
+      "eval_num_fragments": 3.0001767565178965,
+      "eval_poi_equal": 0.7625276182059213,
+      "eval_poi_graph_edit_distance": 9.999999999999999e+63,
+      "eval_poi_graph_edit_distance_norm": 1.0,
+      "eval_poi_has_attachment_point(s)": 0.9163941670349094,
+      "eval_poi_heavy_atoms_difference": 2.375784357048166,
+      "eval_poi_heavy_atoms_difference_norm": 0.07773493828827827,
+      "eval_poi_tanimoto_similarity": 0.0,
+      "eval_poi_valid": 0.9163941670349094,
+      "eval_reassembly": 0.5579319487406098,
+      "eval_reassembly_nostereo": 0.5771984091913389,
+      "eval_runtime": 1499.4587,
+      "eval_samples_per_second": 7.546,
+      "eval_steps_per_second": 0.118,
+      "eval_tanimoto_similarity": 0.0,
+      "eval_valid": 0.900309323906319,
+      "step": 7500
+    },
+    {
+      "epoch": 0.789110278161373,
+      "grad_norm": 0.08187946677207947,
+      "learning_rate": 5.8123802212920094e-05,
+      "loss": 0.0039,
+      "step": 8000
+    },
+    {
+      "epoch": 0.8384296705464589,
+      "grad_norm": 0.09059714525938034,
+      "learning_rate": 5.8123802212920094e-05,
+      "loss": 0.0048,
+      "step": 8500
+    },
+    {
+      "epoch": 0.8877490629315447,
+      "grad_norm": 0.08514947444200516,
+      "learning_rate": 5.8123802212920094e-05,
+      "loss": 0.003,
+      "step": 9000
+    },
+    {
+      "epoch": 0.9370684553166305,
+      "grad_norm": 0.07051639258861542,
+      "learning_rate": 5.8123802212920094e-05,
+      "loss": 0.0026,
+      "step": 9500
+    },
+    {
+      "epoch": 0.9863878477017163,
+      "grad_norm": 0.06919129192829132,
+      "learning_rate": 5.8123802212920094e-05,
+      "loss": 0.0026,
+      "step": 10000
+    },
+    {
+      "epoch": 0.9863878477017163,
+      "eval_all_ligands_equal": 0.5527176314626602,
+      "eval_e3_equal": 0.8117543084401238,
+      "eval_e3_graph_edit_distance": 9.999999999999999e+63,
+      "eval_e3_graph_edit_distance_norm": 1.0,
+      "eval_e3_has_attachment_point(s)": 0.9882456915598763,
+      "eval_e3_heavy_atoms_difference": 0.591427308882015,
+      "eval_e3_heavy_atoms_difference_norm": 0.01492656154342532,
+      "eval_e3_tanimoto_similarity": 0.0,
+      "eval_e3_valid": 0.9882456915598763,
+      "eval_has_all_attachment_points": 0.9825011047282368,
+      "eval_has_three_substructures": 0.9997348652231551,
+      "eval_heavy_atoms_difference": 8.222271321254972,
+      "eval_heavy_atoms_difference_norm": 0.10949622260200928,
+      "eval_linker_equal": 0.786389748121962,
+      "eval_linker_graph_edit_distance": 9.999999999999999e+63,
+      "eval_linker_graph_edit_distance_norm": 1.0,
+      "eval_linker_has_attachment_point(s)": 0.9974370304904994,
+      "eval_linker_heavy_atoms_difference": 0.3985859478568272,
+      "eval_linker_heavy_atoms_difference_norm": 0.0064264088344804585,
+      "eval_linker_tanimoto_similarity": 0.0,
+      "eval_linker_valid": 0.9974370304904994,
+      "eval_loss": 0.31640464067459106,
+      "eval_num_fragments": 3.0000883782589485,
+      "eval_poi_equal": 0.7676535572249227,
+      "eval_poi_graph_edit_distance": 9.999999999999999e+63,
+      "eval_poi_graph_edit_distance_norm": 1.0,
+      "eval_poi_has_attachment_point(s)": 0.9161290322580645,
+      "eval_poi_heavy_atoms_difference": 2.5651789659743702,
+      "eval_poi_heavy_atoms_difference_norm": 0.0863333744044112,
+      "eval_poi_tanimoto_similarity": 0.0,
+      "eval_poi_valid": 0.9161290322580645,
+      "eval_reassembly": 0.5608484312859037,
+      "eval_reassembly_nostereo": 0.583738400353513,
+      "eval_runtime": 1514.3528,
+      "eval_samples_per_second": 7.472,
+      "eval_steps_per_second": 0.117,
+      "eval_tanimoto_similarity": 0.0,
+      "eval_valid": 0.9034909412284577,
+      "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=23-learning_rate=5.8e-05-warmup_ratio=0.050-min_lr=0.000-factor=0.800",
   "trial_params": {