Training in progress, step 10000, checkpoint

last-checkpoint/model.safetensors

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
-oid sha256:0d1ce776dcae5f3662cc44e5b48682925e1086a519d30e29561bbbb4d6bd0608
+oid sha256:e4ecf920570cb1c80e8a356cc61da35af23f9765deba1e395998a941feaf60d6
 size 409608164

last-checkpoint/optimizer.pt

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
-oid sha256:e7392592bd52010eff880f12cda71639545021b5e668065b29c3a55f1d13c85c
+oid sha256:763e99e54c0fb4e53f57ab4797450ffab298e7f15107cba1ecac33a76c37f15a
 size 814647162

last-checkpoint/rng_state.pth

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
-oid sha256:073779cc01edc765a50c4ee122b6a67c2c78a34c536a8322a0df37f23cbdad66
+oid sha256:5958f51e039b5dc0df43a65dd50d3d71d5c285cbc46ab6ee2ee402a8334afe3c
 size 14244

last-checkpoint/scheduler.pt

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
-oid sha256:7ca548cfefd4d3acc3463e85a8f0f8619ebed6a05af06a240df145f16d3747b4
+oid sha256:179ad92d70333cf19aaae75def41701f7fcc152b11f9793c71f23796091ee380
 size 1064

last-checkpoint/trainer_state.json

@@ -1,9 +1,9 @@
 {
-  "best_metric": 0.3802916482545294,
-  "best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_cosine-opt25/trial-number=14-learning_rate=3.5e-05-warmup_ratio=0.040-num_cycles=1.000/checkpoint-5000",
-  "epoch": 0.49319392385085814,
+  "best_metric": 0.4817498895271763,
+  "best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_cosine-opt25/trial-number=14-learning_rate=3.5e-05-warmup_ratio=0.040-num_cycles=1.000/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": 0.9066725585505966,
       "step": 5000
+    },
+    {
+      "epoch": 0.542513316235944,
+      "grad_norm": 0.2371991127729416,
+      "learning_rate": 9.09937223837378e-08,
+      "loss": 0.0225,
+      "step": 5500
+    },
+    {
+      "epoch": 0.5918327086210298,
+      "grad_norm": 0.2061084508895874,
+      "learning_rate": 1.6741992672310223e-06,
+      "loss": 0.0224,
+      "step": 6000
+    },
+    {
+      "epoch": 0.6411521010061156,
+      "grad_norm": 0.24754801392555237,
+      "learning_rate": 5.059566977090652e-06,
+      "loss": 0.0221,
+      "step": 6500
+    },
+    {
+      "epoch": 0.6904714933912014,
+      "grad_norm": 0.216526061296463,
+      "learning_rate": 9.864524673085213e-06,
+      "loss": 0.0215,
+      "step": 7000
+    },
+    {
+      "epoch": 0.7397908857762873,
+      "grad_norm": 0.23388701677322388,
+      "learning_rate": 1.554607576142763e-05,
+      "loss": 0.0199,
+      "step": 7500
+    },
+    {
+      "epoch": 0.7397908857762873,
+      "eval_all_ligands_equal": 0.39876270437472383,
+      "eval_e3_equal": 0.771011931064958,
+      "eval_e3_graph_edit_distance": 9.999999999999999e+63,
+      "eval_e3_graph_edit_distance_norm": 1.0,
+      "eval_e3_has_attachment_point(s)": 0.991427308882015,
+      "eval_e3_heavy_atoms_difference": 0.3308882015024304,
+      "eval_e3_heavy_atoms_difference_norm": 0.003835468501410631,
+      "eval_e3_tanimoto_similarity": 0.0,
+      "eval_e3_valid": 0.991427308882015,
+      "eval_has_all_attachment_points": 0.9794962439239947,
+      "eval_has_three_substructures": 0.999116217410517,
+      "eval_heavy_atoms_difference": 8.459301811754308,
+      "eval_heavy_atoms_difference_norm": 0.1126544304512196,
+      "eval_linker_equal": 0.5834732655766681,
+      "eval_linker_graph_edit_distance": 9.999999999999999e+63,
+      "eval_linker_graph_edit_distance_norm": 1.0,
+      "eval_linker_has_attachment_point(s)": 0.994078656650464,
+      "eval_linker_heavy_atoms_difference": 0.3457357490057446,
+      "eval_linker_heavy_atoms_difference_norm": -0.011478420362631973,
+      "eval_linker_tanimoto_similarity": 0.0,
+      "eval_linker_valid": 0.994078656650464,
+      "eval_loss": 0.2935299277305603,
+      "eval_num_fragments": 3.000883782589483,
+      "eval_poi_equal": 0.692620415377817,
+      "eval_poi_graph_edit_distance": 9.999999999999999e+63,
+      "eval_poi_graph_edit_distance_norm": 1.0,
+      "eval_poi_has_attachment_point(s)": 0.9068493150684932,
+      "eval_poi_heavy_atoms_difference": 2.849138311975254,
+      "eval_poi_heavy_atoms_difference_norm": 0.09139285131698564,
+      "eval_poi_tanimoto_similarity": 0.0,
+      "eval_poi_valid": 0.9068493150684932,
+      "eval_reassembly": 0.40459566946531156,
+      "eval_reassembly_nostereo": 0.4296067167476801,
+      "eval_runtime": 1508.1015,
+      "eval_samples_per_second": 7.503,
+      "eval_steps_per_second": 0.117,
+      "eval_tanimoto_similarity": 0.0,
+      "eval_valid": 0.8958020326999558,
+      "step": 7500
+    },
+    {
+      "epoch": 0.789110278161373,
+      "grad_norm": 0.22054216265678406,
+      "learning_rate": 2.14621619590723e-05,
+      "loss": 0.0184,
+      "step": 8000
+    },
+    {
+      "epoch": 0.8384296705464589,
+      "grad_norm": 0.2767944931983948,
+      "learning_rate": 2.694422074016186e-05,
+      "loss": 0.0165,
+      "step": 8500
+    },
+    {
+      "epoch": 0.8877490629315447,
+      "grad_norm": 0.2199663668870926,
+      "learning_rate": 3.137273796255239e-05,
+      "loss": 0.0139,
+      "step": 9000
+    },
+    {
+      "epoch": 0.9370684553166305,
+      "grad_norm": 0.1930292844772339,
+      "learning_rate": 3.424725765567624e-05,
+      "loss": 0.0117,
+      "step": 9500
+    },
+    {
+      "epoch": 0.9863878477017163,
+      "grad_norm": 0.19016879796981812,
+      "learning_rate": 3.524293733373145e-05,
+      "loss": 0.0107,
+      "step": 10000
+    },
+    {
+      "epoch": 0.9863878477017163,
+      "eval_all_ligands_equal": 0.4817498895271763,
+      "eval_e3_equal": 0.7871851524524967,
+      "eval_e3_graph_edit_distance": 9.999999999999999e+63,
+      "eval_e3_graph_edit_distance_norm": 1.0,
+      "eval_e3_has_attachment_point(s)": 0.993194874060981,
+      "eval_e3_heavy_atoms_difference": 0.185505965532479,
+      "eval_e3_heavy_atoms_difference_norm": -0.0041066829710338,
+      "eval_e3_tanimoto_similarity": 0.0,
+      "eval_e3_valid": 0.993194874060981,
+      "eval_has_all_attachment_points": 0.9818824569155987,
+      "eval_has_three_substructures": 0.9984975695978789,
+      "eval_heavy_atoms_difference": 8.25974370304905,
+      "eval_heavy_atoms_difference_norm": 0.10874206514539499,
+      "eval_linker_equal": 0.6921785240830756,
+      "eval_linker_graph_edit_distance": 9.999999999999999e+63,
+      "eval_linker_graph_edit_distance_norm": 1.0,
+      "eval_linker_has_attachment_point(s)": 0.993813521873619,
+      "eval_linker_heavy_atoms_difference": 0.5291206363234644,
+      "eval_linker_heavy_atoms_difference_norm": 0.011250318578223506,
+      "eval_linker_tanimoto_similarity": 0.0,
+      "eval_linker_valid": 0.993813521873619,
+      "eval_loss": 0.3034479022026062,
+      "eval_num_fragments": 3.0004418912947415,
+      "eval_poi_equal": 0.7307114449845338,
+      "eval_poi_graph_edit_distance": 9.999999999999999e+63,
+      "eval_poi_graph_edit_distance_norm": 1.0,
+      "eval_poi_has_attachment_point(s)": 0.9071144498453381,
+      "eval_poi_heavy_atoms_difference": 2.7717189571365446,
+      "eval_poi_heavy_atoms_difference_norm": 0.08902196954398302,
+      "eval_poi_tanimoto_similarity": 0.0,
+      "eval_poi_valid": 0.9071144498453381,
+      "eval_reassembly": 0.4891736632788334,
+      "eval_reassembly_nostereo": 0.5138311975254087,
+      "eval_runtime": 1507.2599,
+      "eval_samples_per_second": 7.507,
+      "eval_steps_per_second": 0.117,
+      "eval_tanimoto_similarity": 0.0,
+      "eval_valid": 0.898806893504198,
+      "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=14-learning_rate=3.5e-05-warmup_ratio=0.040-num_cycles=1.000",
   "trial_params": {