Training in progress, step 10000, checkpoint

last-checkpoint/model.safetensors

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
-oid sha256:ffa8acab7764e950b683335670e01005f8a1f787969a07baadf5823fb145b494
+oid sha256:519b0b5e6ed5910caa7fcf55b70716e5b7284b980bcb820044892272b34d4876
 size 409608164

last-checkpoint/optimizer.pt

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
-oid sha256:4d904010911abb693412a356c5e1ecd2f34f5969fd107be293eb5d016da628f9
+oid sha256:ff00ea088844a1946680a75e7a843888c2a49cf8d11b53f3bbb34172261f14fa
 size 814647162

last-checkpoint/rng_state.pth

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
-oid sha256:04a8122517fa82ad6ed387e7da241075ff40248f2aee9802f1c51edc013df433
+oid sha256:69f7d504a21439ea8908c655a4fc0232d07a90a6362f2937bed94c74964be650
 size 14244

last-checkpoint/scheduler.pt

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
-oid sha256:e5abb4045b7a90cdf6ddf50a8c38ea41405bd80989036a2b83584448ef66bb42
+oid sha256:cecf87f53d34ddc9473e4a30679ce4f910e5a6dd762c6655ed8a15f6bca7ece4
 size 1064

last-checkpoint/trainer_state.json

@@ -1,9 +1,9 @@
 {
   "best_metric": 0.0,
   "best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_cosine-opt25/trial-number=5-learning_rate=1.3e-06-warmup_ratio=0.080-num_cycles=4.000/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": 0.1456473707467963,
       "step": 5000
+    },
+    {
+      "epoch": 0.542513316235944,
+      "grad_norm": 1.3164554834365845,
+      "learning_rate": 1.2944981979576419e-06,
+      "loss": 0.8841,
+      "step": 5500
+    },
+    {
+      "epoch": 0.5918327086210298,
+      "grad_norm": 1.277483344078064,
+      "learning_rate": 5.493481389893816e-07,
+      "loss": 0.7983,
+      "step": 6000
+    },
+    {
+      "epoch": 0.6411521010061156,
+      "grad_norm": 1.2130144834518433,
+      "learning_rate": 3.621329061505025e-10,
+      "loss": 0.7606,
+      "step": 6500
+    },
+    {
+      "epoch": 0.6904714933912014,
+      "grad_norm": 1.3282479047775269,
+      "learning_rate": 5.062033225695726e-07,
+      "loss": 0.7549,
+      "step": 7000
+    },
+    {
+      "epoch": 0.7397908857762873,
+      "grad_norm": 1.2423975467681885,
+      "learning_rate": 1.275690911215575e-06,
+      "loss": 0.7257,
+      "step": 7500
+    },
+    {
+      "epoch": 0.7397908857762873,
+      "eval_all_ligands_equal": 0.0,
+      "eval_e3_equal": 0.04021210782147592,
+      "eval_e3_graph_edit_distance": 9.999999999999999e+63,
+      "eval_e3_graph_edit_distance_norm": 1.0,
+      "eval_e3_has_attachment_point(s)": 0.942907644719399,
+      "eval_e3_heavy_atoms_difference": 2.112063632346443,
+      "eval_e3_heavy_atoms_difference_norm": 0.02455922153801519,
+      "eval_e3_tanimoto_similarity": 0.0,
+      "eval_e3_valid": 0.942907644719399,
+      "eval_has_all_attachment_points": 0.6668139637649139,
+      "eval_has_three_substructures": 0.9450287229341582,
+      "eval_heavy_atoms_difference": 65.39646486964207,
+      "eval_heavy_atoms_difference_norm": 0.8497526919879462,
+      "eval_linker_equal": 0.0009721608484312859,
+      "eval_linker_graph_edit_distance": 9.999999999999999e+63,
+      "eval_linker_graph_edit_distance_norm": 1.0,
+      "eval_linker_has_attachment_point(s)": 0.905346884666372,
+      "eval_linker_heavy_atoms_difference": 9.564030048608043,
+      "eval_linker_heavy_atoms_difference_norm": 0.49115750761012605,
+      "eval_linker_tanimoto_similarity": 0.0,
+      "eval_linker_valid": 0.905346884666372,
+      "eval_loss": 0.7647107839584351,
+      "eval_num_fragments": 3.0371188687582853,
+      "eval_poi_equal": 0.0,
+      "eval_poi_graph_edit_distance": 9.999999999999999e+63,
+      "eval_poi_graph_edit_distance_norm": 1.0,
+      "eval_poi_has_attachment_point(s)": 0.2851082633672117,
+      "eval_poi_heavy_atoms_difference": 26.304728236853734,
+      "eval_poi_heavy_atoms_difference_norm": 0.8131354921263185,
+      "eval_poi_tanimoto_similarity": 0.0,
+      "eval_poi_valid": 0.2851082633672117,
+      "eval_reassembly": 0.0,
+      "eval_reassembly_nostereo": 0.0,
+      "eval_runtime": 1436.6134,
+      "eval_samples_per_second": 7.876,
+      "eval_steps_per_second": 0.123,
+      "eval_tanimoto_similarity": 0.0,
+      "eval_valid": 0.2703490941228458,
+      "step": 7500
+    },
+    {
+      "epoch": 0.789110278161373,
+      "grad_norm": 1.3089553117752075,
+      "learning_rate": 1.105277588096101e-06,
+      "loss": 0.6684,
+      "step": 8000
+    },
+    {
+      "epoch": 0.8384296705464589,
+      "grad_norm": 1.2422657012939453,
+      "learning_rate": 2.61505009999899e-07,
+      "loss": 0.6209,
+      "step": 8500
+    },
+    {
+      "epoch": 0.8877490629315447,
+      "grad_norm": 1.2623106241226196,
+      "learning_rate": 6.41088454873336e-08,
+      "loss": 0.6078,
+      "step": 9000
+    },
+    {
+      "epoch": 0.9370684553166305,
+      "grad_norm": 1.4066320657730103,
+      "learning_rate": 8.218343250943806e-07,
+      "loss": 0.6022,
+      "step": 9500
+    },
+    {
+      "epoch": 0.9863878477017163,
+      "grad_norm": 1.036487102508545,
+      "learning_rate": 1.3495311270711663e-06,
+      "loss": 0.5743,
+      "step": 10000
+    },
+    {
+      "epoch": 0.9863878477017163,
+      "eval_all_ligands_equal": 0.0,
+      "eval_e3_equal": 0.0695536897923111,
+      "eval_e3_graph_edit_distance": 9.999999999999999e+63,
+      "eval_e3_graph_edit_distance_norm": 1.0,
+      "eval_e3_has_attachment_point(s)": 0.9741051701281485,
+      "eval_e3_heavy_atoms_difference": 0.2054794520547945,
+      "eval_e3_heavy_atoms_difference_norm": -0.035548164302134005,
+      "eval_e3_tanimoto_similarity": 0.0,
+      "eval_e3_valid": 0.9741051701281485,
+      "eval_has_all_attachment_points": 0.7921343349536014,
+      "eval_has_three_substructures": 0.975430844012373,
+      "eval_heavy_atoms_difference": 60.76076005302696,
+      "eval_heavy_atoms_difference_norm": 0.7850994356131387,
+      "eval_linker_equal": 0.0015024304021210783,
+      "eval_linker_graph_edit_distance": 9.999999999999999e+63,
+      "eval_linker_graph_edit_distance_norm": 1.0,
+      "eval_linker_has_attachment_point(s)": 0.945293857711003,
+      "eval_linker_heavy_atoms_difference": 8.344321696862572,
+      "eval_linker_heavy_atoms_difference_norm": 0.407239177531272,
+      "eval_linker_tanimoto_similarity": 0.0,
+      "eval_linker_valid": 0.945293857711003,
+      "eval_loss": 0.6423223614692688,
+      "eval_num_fragments": 3.0143172779496243,
+      "eval_poi_equal": 0.0032699955810870525,
+      "eval_poi_graph_edit_distance": 9.999999999999999e+63,
+      "eval_poi_graph_edit_distance_norm": 1.0,
+      "eval_poi_has_attachment_point(s)": 0.31436146707909857,
+      "eval_poi_heavy_atoms_difference": 25.11913389306231,
+      "eval_poi_heavy_atoms_difference_norm": 0.7623433898182805,
+      "eval_poi_tanimoto_similarity": 0.0,
+      "eval_poi_valid": 0.31436146707909857,
+      "eval_reassembly": 0.0,
+      "eval_reassembly_nostereo": 0.0,
+      "eval_runtime": 1349.2935,
+      "eval_samples_per_second": 8.386,
+      "eval_steps_per_second": 0.131,
+      "eval_tanimoto_similarity": 0.0,
+      "eval_valid": 0.30419796730004417,
+      "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=5-learning_rate=1.3e-06-warmup_ratio=0.080-num_cycles=4.000",
   "trial_params": {