Training in progress, step 10000, checkpoint

last-checkpoint/model.safetensors

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
-oid sha256:1321e50370f8fec27b6405262b41d6c83532abfd5e7533de67f62bf1ede42302
+oid sha256:138cf4b4f40616855b2d3149c22d9b0b2f923365467a4bebc26acd24d32d21c9
 size 409608164

last-checkpoint/optimizer.pt

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
-oid sha256:05bc4d205b2e7b660ab401fa9cd6e2a491c3e933c5975d3be7bea8c4dbb81bce
+oid sha256:acb14b687aaac2ec34cc5f8f3f44b92320415b5254046dc228668170d4da2f0c
 size 814647162

last-checkpoint/rng_state.pth

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
-oid sha256:b9dda3c5a31f28cf319a08b407f7549f628c1dc484f95f5f25fa203f1ea6e874
+oid sha256:911803bf2456b7bfa31c1634abeae535c774af3cc65d981e43b76a8ec55324bb
 size 14244

last-checkpoint/scheduler.pt

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
-oid sha256:ea9c7c5eb16b4fd3c94a51de79a633126d47c30542576fdc2c781579c38a3805
+oid sha256:3b2e2f4a4d698b32d29e4f198023bd7f534f0e63616c12fe3bd5d6eef023d892
 size 1064

last-checkpoint/trainer_state.json

@@ -1,9 +1,9 @@
 {
-  "best_metric": 0.01104728236853734,
-  "best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_cosine_restarts-opt25/trial-number=0-learning_rate=1.3e-05-warmup_ratio=0.100-num_cycles=8/checkpoint-5000",
-  "epoch": 0.49319392385085814,
+  "best_metric": 0.24666372072470172,
+  "best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_cosine_restarts-opt25/trial-number=0-learning_rate=1.3e-05-warmup_ratio=0.100-num_cycles=8/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": 0.8517012814847548,
       "step": 5000
+    },
+    {
+      "epoch": 0.542513316235944,
+      "grad_norm": 0.38433611392974854,
+      "learning_rate": 9.40749851938446e-06,
+      "loss": 0.1118,
+      "step": 5500
+    },
+    {
+      "epoch": 0.5918327086210298,
+      "grad_norm": 0.36694690585136414,
+      "learning_rate": 1.6930895112010063e-06,
+      "loss": 0.0928,
+      "step": 6000
+    },
+    {
+      "epoch": 0.6411521010061156,
+      "grad_norm": 0.4271489679813385,
+      "learning_rate": 1.2349011454936161e-05,
+      "loss": 0.0865,
+      "step": 6500
+    },
+    {
+      "epoch": 0.6904714933912014,
+      "grad_norm": 0.313239723443985,
+      "learning_rate": 5.079497261654571e-06,
+      "loss": 0.0741,
+      "step": 7000
+    },
+    {
+      "epoch": 0.7397908857762873,
+      "grad_norm": 0.3399418890476227,
+      "learning_rate": 1.3381473232800727e-08,
+      "loss": 0.0647,
+      "step": 7500
+    },
+    {
+      "epoch": 0.7397908857762873,
+      "eval_all_ligands_equal": 0.09960229783473265,
+      "eval_e3_equal": 0.6164383561643836,
+      "eval_e3_graph_edit_distance": 9.999999999999999e+63,
+      "eval_e3_graph_edit_distance_norm": 1.0,
+      "eval_e3_has_attachment_point(s)": 0.9974370304904994,
+      "eval_e3_heavy_atoms_difference": -0.37711003093239065,
+      "eval_e3_heavy_atoms_difference_norm": -0.029500913713103576,
+      "eval_e3_tanimoto_similarity": 0.0,
+      "eval_e3_valid": 0.9974370304904994,
+      "eval_has_all_attachment_points": 0.9841802916482545,
+      "eval_has_three_substructures": 0.9984091913389306,
+      "eval_heavy_atoms_difference": 8.764825452938577,
+      "eval_heavy_atoms_difference_norm": 0.11663905946465683,
+      "eval_linker_equal": 0.18091029606716746,
+      "eval_linker_graph_edit_distance": 9.999999999999999e+63,
+      "eval_linker_graph_edit_distance_norm": 1.0,
+      "eval_linker_has_attachment_point(s)": 0.9951391957578436,
+      "eval_linker_heavy_atoms_difference": 1.40468404772426,
+      "eval_linker_heavy_atoms_difference_norm": 0.03254055532418206,
+      "eval_linker_tanimoto_similarity": 0.0,
+      "eval_linker_valid": 0.9951391957578436,
+      "eval_loss": 0.30297839641571045,
+      "eval_num_fragments": 2.9998232434821035,
+      "eval_poi_equal": 0.592311091471498,
+      "eval_poi_graph_edit_distance": 9.999999999999999e+63,
+      "eval_poi_graph_edit_distance_norm": 1.0,
+      "eval_poi_has_attachment_point(s)": 0.8999558108705259,
+      "eval_poi_heavy_atoms_difference": 2.989041095890411,
+      "eval_poi_heavy_atoms_difference_norm": 0.0963439298209162,
+      "eval_poi_tanimoto_similarity": 0.0,
+      "eval_poi_valid": 0.8999558108705259,
+      "eval_reassembly": 0.10181175430844012,
+      "eval_reassembly_nostereo": 0.12125497127706585,
+      "eval_runtime": 1566.1275,
+      "eval_samples_per_second": 7.225,
+      "eval_steps_per_second": 0.113,
+      "eval_tanimoto_similarity": 0.0,
+      "eval_valid": 0.8968625718073354,
+      "step": 7500
+    },
+    {
+      "epoch": 0.789110278161373,
+      "grad_norm": 0.29930323362350464,
+      "learning_rate": 9.018489279357163e-06,
+      "loss": 0.0612,
+      "step": 8000
+    },
+    {
+      "epoch": 0.8384296705464589,
+      "grad_norm": 0.2859373092651367,
+      "learning_rate": 1.4219894348622587e-06,
+      "loss": 0.0513,
+      "step": 8500
+    },
+    {
+      "epoch": 0.8877490629315447,
+      "grad_norm": 0.3412788510322571,
+      "learning_rate": 1.2120992487744925e-05,
+      "loss": 0.0486,
+      "step": 9000
+    },
+    {
+      "epoch": 0.9370684553166305,
+      "grad_norm": 0.2856570780277252,
+      "learning_rate": 4.672990230675061e-06,
+      "loss": 0.0431,
+      "step": 9500
+    },
+    {
+      "epoch": 0.9863878477017163,
+      "grad_norm": 0.32015150785446167,
+      "learning_rate": 0.0,
+      "loss": 0.038,
+      "step": 10000
+    },
+    {
+      "epoch": 0.9863878477017163,
+      "eval_all_ligands_equal": 0.24666372072470172,
+      "eval_e3_equal": 0.7081749889527176,
+      "eval_e3_graph_edit_distance": 9.999999999999999e+63,
+      "eval_e3_graph_edit_distance_norm": 1.0,
+      "eval_e3_has_attachment_point(s)": 0.9954043305346885,
+      "eval_e3_heavy_atoms_difference": -0.11568714096332303,
+      "eval_e3_heavy_atoms_difference_norm": -0.01632685944362263,
+      "eval_e3_tanimoto_similarity": 0.0,
+      "eval_e3_valid": 0.9954043305346885,
+      "eval_has_all_attachment_points": 0.9836500220945648,
+      "eval_has_three_substructures": 0.9982324348210341,
+      "eval_heavy_atoms_difference": 7.748652231551039,
+      "eval_heavy_atoms_difference_norm": 0.10334924104239034,
+      "eval_linker_equal": 0.369244365885992,
+      "eval_linker_graph_edit_distance": 9.999999999999999e+63,
+      "eval_linker_graph_edit_distance_norm": 1.0,
+      "eval_linker_has_attachment_point(s)": 0.9956694653115333,
+      "eval_linker_heavy_atoms_difference": 0.8865223155103844,
+      "eval_linker_heavy_atoms_difference_norm": 0.01641523331192202,
+      "eval_linker_tanimoto_similarity": 0.0,
+      "eval_linker_valid": 0.9956694653115333,
+      "eval_loss": 0.29511889815330505,
+      "eval_num_fragments": 3.000883782589483,
+      "eval_poi_equal": 0.6556783031374281,
+      "eval_poi_graph_edit_distance": 9.999999999999999e+63,
+      "eval_poi_graph_edit_distance_norm": 1.0,
+      "eval_poi_has_attachment_point(s)": 0.9101193106495802,
+      "eval_poi_heavy_atoms_difference": 2.6532037118868756,
+      "eval_poi_heavy_atoms_difference_norm": 0.08616104425703792,
+      "eval_poi_tanimoto_similarity": 0.0,
+      "eval_poi_valid": 0.9101193106495802,
+      "eval_reassembly": 0.2509058771542201,
+      "eval_reassembly_nostereo": 0.27485638532920903,
+      "eval_runtime": 1498.6984,
+      "eval_samples_per_second": 7.55,
+      "eval_steps_per_second": 0.118,
+      "eval_tanimoto_similarity": 0.0,
+      "eval_valid": 0.905612019443217,
+      "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=0-learning_rate=1.3e-05-warmup_ratio=0.100-num_cycles=8",
   "trial_params": {