Training in progress, step 10000, checkpoint

last-checkpoint/model.safetensors

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
-oid sha256:361ca0022dcbd0d5654b9ba2b3aef8e0ae68184389d7dedca727f54f6f8bfa84
+oid sha256:6a49bb6d7eded9849b50d58961898463dba63258e6d769f5170315b0dbab4e76
 size 409608164

last-checkpoint/optimizer.pt

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
-oid sha256:44afa5fcf76002bc78cafdc99be6637f55f1c70be2906e6d44a465f7b5f06e35
+oid sha256:882125702a1b7fd1dd9a01efbf8982d98e09fdd9aeb12bd53a3eb67ac55eaa50
 size 814647162

last-checkpoint/rng_state.pth

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
-oid sha256:417d1e53bedb4ee47348e21b98c7f8adcaf9a166a388a8b6943a6900823b2903
+oid sha256:47be9168f9422c2316ecd4af2ec720553ba0f002d2d4e1cc4fa003b7fb530aa8
 size 14244

last-checkpoint/scheduler.pt

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
-oid sha256:b402addbfff013beeab19332ef7bc29a35392e2911e8d4d8915e4d3e63195a56
+oid sha256:2e3b218584cdbb2601f8e282cbe953ba899933915e1b964a6fa4dde0353919f4
 size 1192

last-checkpoint/trainer_state.json

@@ -1,9 +1,9 @@
 {
-  "best_metric": 0.20972160848431287,
-  "best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_reduce-opt25/trial-number=9-learning_rate=1.3e-05-warmup_ratio=0.050-min_lr=0.000-factor=0.890/checkpoint-5000",
-  "epoch": 0.49319392385085814,
+  "best_metric": 0.458859920459567,
+  "best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_reduce-opt25/trial-number=9-learning_rate=1.3e-05-warmup_ratio=0.050-min_lr=0.000-factor=0.890/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": 0.8955368979231109,
       "step": 5000
+    },
+    {
+      "epoch": 0.542513316235944,
+      "grad_norm": 0.30534666776657104,
+      "learning_rate": 1.287188117510188e-05,
+      "loss": 0.0392,
+      "step": 5500
+    },
+    {
+      "epoch": 0.5918327086210298,
+      "grad_norm": 0.2915492653846741,
+      "learning_rate": 1.287188117510188e-05,
+      "loss": 0.0331,
+      "step": 6000
+    },
+    {
+      "epoch": 0.6411521010061156,
+      "grad_norm": 0.29193198680877686,
+      "learning_rate": 1.287188117510188e-05,
+      "loss": 0.0282,
+      "step": 6500
+    },
+    {
+      "epoch": 0.6904714933912014,
+      "grad_norm": 0.23863498866558075,
+      "learning_rate": 1.287188117510188e-05,
+      "loss": 0.0245,
+      "step": 7000
+    },
+    {
+      "epoch": 0.7397908857762873,
+      "grad_norm": 0.1951247751712799,
+      "learning_rate": 1.287188117510188e-05,
+      "loss": 0.0211,
+      "step": 7500
+    },
+    {
+      "epoch": 0.7397908857762873,
+      "eval_all_ligands_equal": 0.38886433937251436,
+      "eval_e3_equal": 0.7711003093239063,
+      "eval_e3_graph_edit_distance": 9.999999999999999e+63,
+      "eval_e3_graph_edit_distance_norm": 1.0,
+      "eval_e3_has_attachment_point(s)": 0.9920459566946531,
+      "eval_e3_heavy_atoms_difference": 0.27741935483870966,
+      "eval_e3_heavy_atoms_difference_norm": 0.002726689436456998,
+      "eval_e3_tanimoto_similarity": 0.0,
+      "eval_e3_valid": 0.9920459566946531,
+      "eval_has_all_attachment_points": 0.9852408307556341,
+      "eval_has_three_substructures": 0.9986743261157756,
+      "eval_heavy_atoms_difference": 8.22439239946973,
+      "eval_heavy_atoms_difference_norm": 0.10840505791645295,
+      "eval_linker_equal": 0.566593018117543,
+      "eval_linker_graph_edit_distance": 9.999999999999999e+63,
+      "eval_linker_graph_edit_distance_norm": 1.0,
+      "eval_linker_has_attachment_point(s)": 0.9939019001325674,
+      "eval_linker_heavy_atoms_difference": 0.8546177640300486,
+      "eval_linker_heavy_atoms_difference_norm": 0.021245980777540405,
+      "eval_linker_tanimoto_similarity": 0.0,
+      "eval_linker_valid": 0.9939019001325674,
+      "eval_loss": 0.29591697454452515,
+      "eval_num_fragments": 3.0000883782589485,
+      "eval_poi_equal": 0.6945647370746796,
+      "eval_poi_graph_edit_distance": 9.999999999999999e+63,
+      "eval_poi_graph_edit_distance_norm": 1.0,
+      "eval_poi_has_attachment_point(s)": 0.9183384887317719,
+      "eval_poi_heavy_atoms_difference": 2.710384445426425,
+      "eval_poi_heavy_atoms_difference_norm": 0.08735808045935696,
+      "eval_poi_tanimoto_similarity": 0.0,
+      "eval_poi_valid": 0.9183384887317719,
+      "eval_reassembly": 0.3954043305346885,
+      "eval_reassembly_nostereo": 0.4201502430402121,
+      "eval_runtime": 1458.0239,
+      "eval_samples_per_second": 7.761,
+      "eval_steps_per_second": 0.121,
+      "eval_tanimoto_similarity": 0.0,
+      "eval_valid": 0.9083517454706143,
+      "step": 7500
+    },
+    {
+      "epoch": 0.789110278161373,
+      "grad_norm": 0.22444292902946472,
+      "learning_rate": 1.287188117510188e-05,
+      "loss": 0.0189,
+      "step": 8000
+    },
+    {
+      "epoch": 0.8384296705464589,
+      "grad_norm": 0.19138626754283905,
+      "learning_rate": 1.287188117510188e-05,
+      "loss": 0.017,
+      "step": 8500
+    },
+    {
+      "epoch": 0.8877490629315447,
+      "grad_norm": 0.20459671318531036,
+      "learning_rate": 1.287188117510188e-05,
+      "loss": 0.0149,
+      "step": 9000
+    },
+    {
+      "epoch": 0.9370684553166305,
+      "grad_norm": 0.17373104393482208,
+      "learning_rate": 1.287188117510188e-05,
+      "loss": 0.0133,
+      "step": 9500
+    },
+    {
+      "epoch": 0.9863878477017163,
+      "grad_norm": 0.21692904829978943,
+      "learning_rate": 1.287188117510188e-05,
+      "loss": 0.0121,
+      "step": 10000
+    },
+    {
+      "epoch": 0.9863878477017163,
+      "eval_all_ligands_equal": 0.458859920459567,
+      "eval_e3_equal": 0.7884224480777728,
+      "eval_e3_graph_edit_distance": 9.999999999999999e+63,
+      "eval_e3_graph_edit_distance_norm": 1.0,
+      "eval_e3_has_attachment_point(s)": 0.9934600088378259,
+      "eval_e3_heavy_atoms_difference": 0.37384003535130356,
+      "eval_e3_heavy_atoms_difference_norm": 0.006127300870536556,
+      "eval_e3_tanimoto_similarity": 0.0,
+      "eval_e3_valid": 0.9934600088378259,
+      "eval_has_all_attachment_points": 0.984622182942996,
+      "eval_has_three_substructures": 0.9984975695978789,
+      "eval_heavy_atoms_difference": 8.862660185594343,
+      "eval_heavy_atoms_difference_norm": 0.11505861502510897,
+      "eval_linker_equal": 0.6694653115333628,
+      "eval_linker_graph_edit_distance": 9.999999999999999e+63,
+      "eval_linker_graph_edit_distance_norm": 1.0,
+      "eval_linker_has_attachment_point(s)": 0.9954043305346885,
+      "eval_linker_heavy_atoms_difference": 0.7417587273530711,
+      "eval_linker_heavy_atoms_difference_norm": 0.024397146955196757,
+      "eval_linker_tanimoto_similarity": 0.0,
+      "eval_linker_valid": 0.9954043305346885,
+      "eval_loss": 0.3033338785171509,
+      "eval_num_fragments": 2.9998232434821035,
+      "eval_poi_equal": 0.7105612019443217,
+      "eval_poi_graph_edit_distance": 9.999999999999999e+63,
+      "eval_poi_graph_edit_distance_norm": 1.0,
+      "eval_poi_has_attachment_point(s)": 0.9089703932832524,
+      "eval_poi_heavy_atoms_difference": 3.2495802032699954,
+      "eval_poi_heavy_atoms_difference_norm": 0.1031486423872984,
+      "eval_poi_tanimoto_similarity": 0.0,
+      "eval_poi_valid": 0.9089703932832524,
+      "eval_reassembly": 0.4669907202828104,
+      "eval_reassembly_nostereo": 0.4898806893504198,
+      "eval_runtime": 1583.3986,
+      "eval_samples_per_second": 7.146,
+      "eval_steps_per_second": 0.112,
+      "eval_tanimoto_similarity": 0.0,
+      "eval_valid": 0.902960671674768,
+      "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=9-learning_rate=1.3e-05-warmup_ratio=0.050-min_lr=0.000-factor=0.890",
   "trial_params": {