Training in progress, step 10000, checkpoint

last-checkpoint/model.safetensors

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
-oid sha256:6e5cdac6ba48022d91f11322f21922db2eca81023e43f6877e96f76bfffe3437
+oid sha256:00a6c865604387372937a1d0ec64a99f76f2f9b8f48faadbeefa65be16398778
 size 409608164

last-checkpoint/optimizer.pt

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
-oid sha256:463eb30bdd71f4efa6bffaefc96db7d8c6643f9f07507f72f045da839978ca6a
+oid sha256:c73189e88da3b477a8f52ead9ef756ac5d27de7b56f36e3359daf6ed56bc8ce8
 size 814647162

last-checkpoint/rng_state.pth

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
-oid sha256:27c0b38e2c2bcedde2a1db328ef296eacc988f7f55552960f5d032bb4561deb0
+oid sha256:b0ad09c4c105706470a919fb1c122fbda2d2b62f148dabbf8cec409e639d6438
 size 14244

last-checkpoint/scheduler.pt

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
-oid sha256:87d10b86e330d6546f69d5034cc2dace4e0b57a2e665fdd469f40cef0bbe3a7b
+oid sha256:61bb5c8ced69b70756cb84c470af9d7e9e7557121e3826e0c743187085deafdc
 size 1192

last-checkpoint/trainer_state.json

@@ -1,9 +1,9 @@
 {
-  "best_metric": 0.17684489615554574,
-  "best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_reduce-opt25-rand-smiles/trial-number=0-learning_rate=1.3e-05-warmup_ratio=0.100-min_lr=0.000-factor=0.630/checkpoint-5000",
-  "epoch": 0.49319392385085814,
+  "best_metric": 0.4342023862129916,
+  "best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_reduce-opt25-rand-smiles/trial-number=0-learning_rate=1.3e-05-warmup_ratio=0.100-min_lr=0.000-factor=0.630/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": 0.9351303579319488,
       "step": 5000
+    },
+    {
+      "epoch": 0.542513316235944,
+      "grad_norm": 0.3601551353931427,
+      "learning_rate": 1.329291894316217e-05,
+      "loss": 0.0474,
+      "step": 5500
+    },
+    {
+      "epoch": 0.5918327086210298,
+      "grad_norm": 0.2683056592941284,
+      "learning_rate": 1.329291894316217e-05,
+      "loss": 0.0412,
+      "step": 6000
+    },
+    {
+      "epoch": 0.6411521010061156,
+      "grad_norm": 0.26935794949531555,
+      "learning_rate": 1.329291894316217e-05,
+      "loss": 0.0353,
+      "step": 6500
+    },
+    {
+      "epoch": 0.6904714933912014,
+      "grad_norm": 0.26030072569847107,
+      "learning_rate": 1.329291894316217e-05,
+      "loss": 0.0314,
+      "step": 7000
+    },
+    {
+      "epoch": 0.7397908857762873,
+      "grad_norm": 0.21049579977989197,
+      "learning_rate": 1.329291894316217e-05,
+      "loss": 0.0278,
+      "step": 7500
+    },
+    {
+      "epoch": 0.7397908857762873,
+      "eval_all_ligands_equal": 0.36164383561643837,
+      "eval_e3_equal": 0.7527176314626601,
+      "eval_e3_graph_edit_distance": 9.999999999999999e+63,
+      "eval_e3_graph_edit_distance_norm": 1.0,
+      "eval_e3_has_attachment_point(s)": 0.9933716305788776,
+      "eval_e3_heavy_atoms_difference": 0.16022978347326558,
+      "eval_e3_heavy_atoms_difference_norm": -0.004074711829763707,
+      "eval_e3_tanimoto_similarity": 0.0,
+      "eval_e3_valid": 0.9933716305788776,
+      "eval_has_all_attachment_points": 0.9874502872293416,
+      "eval_has_three_substructures": 0.9995581087052585,
+      "eval_heavy_atoms_difference": 5.761378700839593,
+      "eval_heavy_atoms_difference_norm": 0.07606697910689832,
+      "eval_linker_equal": 0.5411400795404331,
+      "eval_linker_graph_edit_distance": 9.999999999999999e+63,
+      "eval_linker_graph_edit_distance_norm": 1.0,
+      "eval_linker_has_attachment_point(s)": 0.9969067609368095,
+      "eval_linker_heavy_atoms_difference": 0.3581087052585064,
+      "eval_linker_heavy_atoms_difference_norm": -0.01162531359514707,
+      "eval_linker_tanimoto_similarity": 0.0,
+      "eval_linker_valid": 0.9969067609368095,
+      "eval_loss": 0.29764610528945923,
+      "eval_num_fragments": 3.0000883782589485,
+      "eval_poi_equal": 0.6877596111356606,
+      "eval_poi_graph_edit_distance": 9.999999999999999e+63,
+      "eval_poi_graph_edit_distance_norm": 1.0,
+      "eval_poi_has_attachment_point(s)": 0.9421122403888643,
+      "eval_poi_heavy_atoms_difference": 1.991073795846222,
+      "eval_poi_heavy_atoms_difference_norm": 0.062178862135952875,
+      "eval_poi_tanimoto_similarity": 0.0,
+      "eval_poi_valid": 0.9421122403888643,
+      "eval_reassembly": 0.36712328767123287,
+      "eval_reassembly_nostereo": 0.39628811312417145,
+      "eval_runtime": 1509.1007,
+      "eval_samples_per_second": 7.498,
+      "eval_steps_per_second": 0.117,
+      "eval_tanimoto_similarity": 0.0,
+      "eval_valid": 0.9338930623066726,
+      "step": 7500
+    },
+    {
+      "epoch": 0.789110278161373,
+      "grad_norm": 0.2350398749113083,
+      "learning_rate": 1.329291894316217e-05,
+      "loss": 0.0249,
+      "step": 8000
+    },
+    {
+      "epoch": 0.8384296705464589,
+      "grad_norm": 0.23657234013080597,
+      "learning_rate": 1.329291894316217e-05,
+      "loss": 0.0226,
+      "step": 8500
+    },
+    {
+      "epoch": 0.8877490629315447,
+      "grad_norm": 0.266096293926239,
+      "learning_rate": 1.329291894316217e-05,
+      "loss": 0.0198,
+      "step": 9000
+    },
+    {
+      "epoch": 0.9370684553166305,
+      "grad_norm": 0.20563729107379913,
+      "learning_rate": 1.329291894316217e-05,
+      "loss": 0.0181,
+      "step": 9500
+    },
+    {
+      "epoch": 0.9863878477017163,
+      "grad_norm": 0.25693050026893616,
+      "learning_rate": 1.329291894316217e-05,
+      "loss": 0.0164,
+      "step": 10000
+    },
+    {
+      "epoch": 0.9863878477017163,
+      "eval_all_ligands_equal": 0.4342023862129916,
+      "eval_e3_equal": 0.7766681396376491,
+      "eval_e3_graph_edit_distance": 9.999999999999999e+63,
+      "eval_e3_graph_edit_distance_norm": 1.0,
+      "eval_e3_has_attachment_point(s)": 0.9930181175430844,
+      "eval_e3_heavy_atoms_difference": 0.18886433937251437,
+      "eval_e3_heavy_atoms_difference_norm": -0.001909123357008157,
+      "eval_e3_tanimoto_similarity": 0.0,
+      "eval_e3_valid": 0.9930181175430844,
+      "eval_has_all_attachment_points": 0.9886875828546178,
+      "eval_has_three_substructures": 0.9994697304463102,
+      "eval_heavy_atoms_difference": 5.790278391515687,
+      "eval_heavy_atoms_difference_norm": 0.07627051739043225,
+      "eval_linker_equal": 0.6356164383561644,
+      "eval_linker_graph_edit_distance": 9.999999999999999e+63,
+      "eval_linker_graph_edit_distance_norm": 1.0,
+      "eval_linker_has_attachment_point(s)": 0.997348652231551,
+      "eval_linker_heavy_atoms_difference": 0.9532479010163499,
+      "eval_linker_heavy_atoms_difference_norm": 0.03682360285179508,
+      "eval_linker_tanimoto_similarity": 0.0,
+      "eval_linker_valid": 0.997348652231551,
+      "eval_loss": 0.306482195854187,
+      "eval_num_fragments": 3.0001767565178965,
+      "eval_poi_equal": 0.7077330976579761,
+      "eval_poi_graph_edit_distance": 9.999999999999999e+63,
+      "eval_poi_graph_edit_distance_norm": 1.0,
+      "eval_poi_has_attachment_point(s)": 0.947326557666814,
+      "eval_poi_heavy_atoms_difference": 1.7926646045072911,
+      "eval_poi_heavy_atoms_difference_norm": 0.0540589039782218,
+      "eval_poi_tanimoto_similarity": 0.0,
+      "eval_poi_valid": 0.947326557666814,
+      "eval_reassembly": 0.4413610251878038,
+      "eval_reassembly_nostereo": 0.4725585505965533,
+      "eval_runtime": 1487.5686,
+      "eval_samples_per_second": 7.606,
+      "eval_steps_per_second": 0.119,
+      "eval_tanimoto_similarity": 0.0,
+      "eval_valid": 0.9393725143614671,
+      "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": 4.364959997072179e+16,
+  "total_flos": 8.729673191023411e+16,
   "train_batch_size": 128,
   "trial_name": "trial-number=0-learning_rate=1.3e-05-warmup_ratio=0.100-min_lr=0.000-factor=0.630",
   "trial_params": {