Training in progress, step 10000, checkpoint

last-checkpoint/model.safetensors

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
-oid sha256:cf6f03e925519677b02244996a0fa1b2beae473c87b1a65171a9f4835eeffa81
+oid sha256:234a8b06c42bde1a16b91986a0335e1b78fd275814369d9824f7ebaabc8dddc1
 size 409608164

last-checkpoint/optimizer.pt

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
-oid sha256:948039b37595fa392a314733c1753cdd541c636c84eb088d25804334742ce692
+oid sha256:56f1043273a1a9627c84c2cd50f9a793dc0dc10e66d508f97f1ebbaba479cc68
 size 814647162

last-checkpoint/rng_state.pth

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
-oid sha256:5d449bd85854f756c0c33bb8aa144142f02345882498b7645423b0fa0bb3a022
+oid sha256:00fb925f04b19eca323662b6c4791ee1ebc5cdca8cedad3c713371a868bf334f
 size 14244

last-checkpoint/scheduler.pt

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
-oid sha256:2f0948c3b28856d6d022fa77d1b89518ec9134e31d3deb6e7d14ce568f855a95
+oid sha256:27b31a871d1ea80cfdcae77c01bb81a288da556fb8a8ae455581eab8347024a3
 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_restarts-opt25/trial-number=23-learning_rate=5.9e-04-warmup_ratio=0.070-num_cycles=5/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": 0.0,
       "step": 5000
+    },
+    {
+      "epoch": 0.542513316235944,
+      "grad_norm": 1.0807377099990845,
+      "learning_rate": 0.00010307023622930463,
+      "loss": 3.5553,
+      "step": 5500
+    },
+    {
+      "epoch": 0.5918327086210298,
+      "grad_norm": 1.1222482919692993,
+      "learning_rate": 7.174587879642109e-07,
+      "loss": 3.5524,
+      "step": 6000
+    },
+    {
+      "epoch": 0.6411521010061156,
+      "grad_norm": 0.7741912603378296,
+      "learning_rate": 0.0005152736173626581,
+      "loss": 3.5622,
+      "step": 6500
+    },
+    {
+      "epoch": 0.6904714933912014,
+      "grad_norm": 0.9775688648223877,
+      "learning_rate": 0.00031041052476416946,
+      "loss": 3.5578,
+      "step": 7000
+    },
+    {
+      "epoch": 0.7397908857762873,
+      "grad_norm": 1.0934219360351562,
+      "learning_rate": 9.606559633302014e-05,
+      "loss": 3.5532,
+      "step": 7500
+    },
+    {
+      "epoch": 0.7397908857762873,
+      "eval_all_ligands_equal": 0.0,
+      "eval_e3_equal": 0.0,
+      "eval_e3_graph_edit_distance": 9.999999999999999e+63,
+      "eval_e3_graph_edit_distance_norm": 1.0,
+      "eval_e3_has_attachment_point(s)": 0.0,
+      "eval_e3_heavy_atoms_difference": 28.086433937251435,
+      "eval_e3_heavy_atoms_difference_norm": 1.0,
+      "eval_e3_tanimoto_similarity": 0.0,
+      "eval_e3_valid": 0.0,
+      "eval_has_all_attachment_points": 0.0,
+      "eval_has_three_substructures": 0.0,
+      "eval_heavy_atoms_difference": 75.67370746796288,
+      "eval_heavy_atoms_difference_norm": 1.0,
+      "eval_linker_equal": 0.0,
+      "eval_linker_graph_edit_distance": 9.999999999999999e+63,
+      "eval_linker_graph_edit_distance_norm": 1.0,
+      "eval_linker_has_attachment_point(s)": 0.0,
+      "eval_linker_heavy_atoms_difference": 16.430402121078213,
+      "eval_linker_heavy_atoms_difference_norm": 1.0,
+      "eval_linker_tanimoto_similarity": 0.0,
+      "eval_linker_valid": 0.0,
+      "eval_loss": 3.573688507080078,
+      "eval_num_fragments": 1.0022978347326557,
+      "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)": 0.0,
+      "eval_poi_heavy_atoms_difference": 31.15687140963323,
+      "eval_poi_heavy_atoms_difference_norm": 1.0,
+      "eval_poi_tanimoto_similarity": 0.0,
+      "eval_poi_valid": 0.0,
+      "eval_reassembly": 0.0,
+      "eval_reassembly_nostereo": 0.0,
+      "eval_runtime": 5623.3046,
+      "eval_samples_per_second": 2.012,
+      "eval_steps_per_second": 0.031,
+      "eval_tanimoto_similarity": 0.0,
+      "eval_valid": 0.0,
+      "step": 7500
+    },
+    {
+      "epoch": 0.789110278161373,
+      "grad_norm": 1.0831973552703857,
+      "learning_rate": 2.1351972818891565e-07,
+      "loss": 3.5517,
+      "step": 8000
+    },
+    {
+      "epoch": 0.8384296705464589,
+      "grad_norm": 0.8361011743545532,
+      "learning_rate": 0.0005092960425219065,
+      "loss": 3.56,
+      "step": 8500
+    },
+    {
+      "epoch": 0.8877490629315447,
+      "grad_norm": 0.929772138595581,
+      "learning_rate": 0.0003015385100469968,
+      "loss": 3.5569,
+      "step": 9000
+    },
+    {
+      "epoch": 0.9370684553166305,
+      "grad_norm": 1.103515863418579,
+      "learning_rate": 8.95961801188567e-05,
+      "loss": 3.5529,
+      "step": 9500
+    },
+    {
+      "epoch": 0.9863878477017163,
+      "grad_norm": 1.0811818838119507,
+      "learning_rate": 9.268420650080632e-09,
+      "loss": 3.5518,
+      "step": 10000
+    },
+    {
+      "epoch": 0.9863878477017163,
+      "eval_all_ligands_equal": 0.0,
+      "eval_e3_equal": 0.0,
+      "eval_e3_graph_edit_distance": 9.999999999999999e+63,
+      "eval_e3_graph_edit_distance_norm": 1.0,
+      "eval_e3_has_attachment_point(s)": 0.0,
+      "eval_e3_heavy_atoms_difference": 28.086433937251435,
+      "eval_e3_heavy_atoms_difference_norm": 1.0,
+      "eval_e3_tanimoto_similarity": 0.0,
+      "eval_e3_valid": 0.0,
+      "eval_has_all_attachment_points": 0.0,
+      "eval_has_three_substructures": 0.0,
+      "eval_heavy_atoms_difference": 75.67370746796288,
+      "eval_heavy_atoms_difference_norm": 1.0,
+      "eval_linker_equal": 0.0,
+      "eval_linker_graph_edit_distance": 9.999999999999999e+63,
+      "eval_linker_graph_edit_distance_norm": 1.0,
+      "eval_linker_has_attachment_point(s)": 0.0,
+      "eval_linker_heavy_atoms_difference": 16.430402121078213,
+      "eval_linker_heavy_atoms_difference_norm": 1.0,
+      "eval_linker_tanimoto_similarity": 0.0,
+      "eval_linker_valid": 0.0,
+      "eval_loss": 3.5727076530456543,
+      "eval_num_fragments": 1.001767565178966,
+      "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)": 0.0,
+      "eval_poi_heavy_atoms_difference": 31.15687140963323,
+      "eval_poi_heavy_atoms_difference_norm": 1.0,
+      "eval_poi_tanimoto_similarity": 0.0,
+      "eval_poi_valid": 0.0,
+      "eval_reassembly": 0.0,
+      "eval_reassembly_nostereo": 0.0,
+      "eval_runtime": 5607.7308,
+      "eval_samples_per_second": 2.018,
+      "eval_steps_per_second": 0.032,
+      "eval_tanimoto_similarity": 0.0,
+      "eval_valid": 0.0,
+      "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=5.9e-04-warmup_ratio=0.070-num_cycles=5",
   "trial_params": {