Training in progress, step 10000, checkpoint
Browse files
last-checkpoint/model.safetensors
CHANGED
|
@@ -1,3 +1,3 @@
|
|
| 1 |
version https://git-lfs.github.com/spec/v1
|
| 2 |
-
oid sha256:
|
| 3 |
size 409608164
|
|
|
|
| 1 |
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:9b5738965b5bf849b4663b34cf7f2e202588eab86b05a91914031292c41bb808
|
| 3 |
size 409608164
|
last-checkpoint/optimizer.pt
CHANGED
|
@@ -1,3 +1,3 @@
|
|
| 1 |
version https://git-lfs.github.com/spec/v1
|
| 2 |
-
oid sha256:
|
| 3 |
size 814647162
|
|
|
|
| 1 |
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:0955baf75a00a2e88a7c1d335c5b797e63955ae2c94e71a66fcb5594f05f5205
|
| 3 |
size 814647162
|
last-checkpoint/rng_state.pth
CHANGED
|
@@ -1,3 +1,3 @@
|
|
| 1 |
version https://git-lfs.github.com/spec/v1
|
| 2 |
-
oid sha256:
|
| 3 |
size 14244
|
|
|
|
| 1 |
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:298531dcec7e369c7ae2614774e730ea732dc33482451d8049610850eb9dc84f
|
| 3 |
size 14244
|
last-checkpoint/scheduler.pt
CHANGED
|
@@ -1,3 +1,3 @@
|
|
| 1 |
version https://git-lfs.github.com/spec/v1
|
| 2 |
-
oid sha256:
|
| 3 |
size 1064
|
|
|
|
| 1 |
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:8bbca288c354b7434ffbef97a3e61e0d47d7cef73a7df77bc8ca2c0bb4180bf9
|
| 3 |
size 1064
|
last-checkpoint/trainer_state.json
CHANGED
|
@@ -1,9 +1,9 @@
|
|
| 1 |
{
|
| 2 |
-
"best_metric": 0.
|
| 3 |
-
"best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_cosine-opt25/trial-number=9-learning_rate=9.1e-06-warmup_ratio=0.060-num_cycles=2.000/checkpoint-
|
| 4 |
-
"epoch": 0.
|
| 5 |
"eval_steps": 2500,
|
| 6 |
-
"global_step":
|
| 7 |
"is_hyper_param_search": true,
|
| 8 |
"is_local_process_zero": true,
|
| 9 |
"is_world_process_zero": true,
|
|
@@ -119,6 +119,160 @@
|
|
| 119 |
"eval_tanimoto_similarity": 0.0,
|
| 120 |
"eval_valid": 0.695271763146266,
|
| 121 |
"step": 5000
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 122 |
}
|
| 123 |
],
|
| 124 |
"logging_steps": 500,
|
|
@@ -133,12 +287,12 @@
|
|
| 133 |
"should_evaluate": false,
|
| 134 |
"should_log": false,
|
| 135 |
"should_save": true,
|
| 136 |
-
"should_training_stop":
|
| 137 |
},
|
| 138 |
"attributes": {}
|
| 139 |
}
|
| 140 |
},
|
| 141 |
-
"total_flos":
|
| 142 |
"train_batch_size": 128,
|
| 143 |
"trial_name": "trial-number=9-learning_rate=9.1e-06-warmup_ratio=0.060-num_cycles=2.000",
|
| 144 |
"trial_params": {
|
|
|
|
| 1 |
{
|
| 2 |
+
"best_metric": 0.05019885108263367,
|
| 3 |
+
"best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_cosine-opt25/trial-number=9-learning_rate=9.1e-06-warmup_ratio=0.060-num_cycles=2.000/checkpoint-10000",
|
| 4 |
+
"epoch": 0.9863878477017163,
|
| 5 |
"eval_steps": 2500,
|
| 6 |
+
"global_step": 10000,
|
| 7 |
"is_hyper_param_search": true,
|
| 8 |
"is_local_process_zero": true,
|
| 9 |
"is_world_process_zero": true,
|
|
|
|
| 119 |
"eval_tanimoto_similarity": 0.0,
|
| 120 |
"eval_valid": 0.695271763146266,
|
| 121 |
"step": 5000
|
| 122 |
+
},
|
| 123 |
+
{
|
| 124 |
+
"epoch": 0.542513316235944,
|
| 125 |
+
"grad_norm": 0.5555965304374695,
|
| 126 |
+
"learning_rate": 8.9732158438651e-06,
|
| 127 |
+
"loss": 0.1821,
|
| 128 |
+
"step": 5500
|
| 129 |
+
},
|
| 130 |
+
{
|
| 131 |
+
"epoch": 0.5918327086210298,
|
| 132 |
+
"grad_norm": 0.6741116046905518,
|
| 133 |
+
"learning_rate": 7.42563181020302e-06,
|
| 134 |
+
"loss": 0.1498,
|
| 135 |
+
"step": 6000
|
| 136 |
+
},
|
| 137 |
+
{
|
| 138 |
+
"epoch": 0.6411521010061156,
|
| 139 |
+
"grad_norm": 0.43884631991386414,
|
| 140 |
+
"learning_rate": 4.6075656327911444e-06,
|
| 141 |
+
"loss": 0.1295,
|
| 142 |
+
"step": 6500
|
| 143 |
+
},
|
| 144 |
+
{
|
| 145 |
+
"epoch": 0.6904714933912014,
|
| 146 |
+
"grad_norm": 0.4529663026332855,
|
| 147 |
+
"learning_rate": 1.7568798478286516e-06,
|
| 148 |
+
"loss": 0.1177,
|
| 149 |
+
"step": 7000
|
| 150 |
+
},
|
| 151 |
+
{
|
| 152 |
+
"epoch": 0.7397908857762873,
|
| 153 |
+
"grad_norm": 0.3748651146888733,
|
| 154 |
+
"learning_rate": 1.257654662879903e-07,
|
| 155 |
+
"loss": 0.1123,
|
| 156 |
+
"step": 7500
|
| 157 |
+
},
|
| 158 |
+
{
|
| 159 |
+
"epoch": 0.7397908857762873,
|
| 160 |
+
"eval_all_ligands_equal": 0.01246133451171012,
|
| 161 |
+
"eval_e3_equal": 0.46548828988068935,
|
| 162 |
+
"eval_e3_graph_edit_distance": 9.999999999999999e+63,
|
| 163 |
+
"eval_e3_graph_edit_distance_norm": 1.0,
|
| 164 |
+
"eval_e3_has_attachment_point(s)": 0.997348652231551,
|
| 165 |
+
"eval_e3_heavy_atoms_difference": -0.7612019443216969,
|
| 166 |
+
"eval_e3_heavy_atoms_difference_norm": -0.04587739039853045,
|
| 167 |
+
"eval_e3_tanimoto_similarity": 0.0,
|
| 168 |
+
"eval_e3_valid": 0.997348652231551,
|
| 169 |
+
"eval_has_all_attachment_points": 0.9699513919575784,
|
| 170 |
+
"eval_has_three_substructures": 0.9981440565620857,
|
| 171 |
+
"eval_heavy_atoms_difference": 12.529650905877155,
|
| 172 |
+
"eval_heavy_atoms_difference_norm": 0.16318795289666757,
|
| 173 |
+
"eval_linker_equal": 0.037560760053026956,
|
| 174 |
+
"eval_linker_graph_edit_distance": 9.999999999999999e+63,
|
| 175 |
+
"eval_linker_graph_edit_distance_norm": 1.0,
|
| 176 |
+
"eval_linker_has_attachment_point(s)": 0.9932832523199293,
|
| 177 |
+
"eval_linker_heavy_atoms_difference": 2.51064958020327,
|
| 178 |
+
"eval_linker_heavy_atoms_difference_norm": 0.07505343220199563,
|
| 179 |
+
"eval_linker_tanimoto_similarity": 0.0,
|
| 180 |
+
"eval_linker_valid": 0.9932832523199293,
|
| 181 |
+
"eval_loss": 0.32810720801353455,
|
| 182 |
+
"eval_num_fragments": 2.998497569597879,
|
| 183 |
+
"eval_poi_equal": 0.4675209898365002,
|
| 184 |
+
"eval_poi_graph_edit_distance": 9.999999999999999e+63,
|
| 185 |
+
"eval_poi_graph_edit_distance_norm": 1.0,
|
| 186 |
+
"eval_poi_has_attachment_point(s)": 0.8659301811754309,
|
| 187 |
+
"eval_poi_heavy_atoms_difference": 4.305877154220062,
|
| 188 |
+
"eval_poi_heavy_atoms_difference_norm": 0.13126616905176186,
|
| 189 |
+
"eval_poi_tanimoto_similarity": 0.0,
|
| 190 |
+
"eval_poi_valid": 0.8659301811754309,
|
| 191 |
+
"eval_reassembly": 0.012638091029606717,
|
| 192 |
+
"eval_reassembly_nostereo": 0.01732213875386655,
|
| 193 |
+
"eval_runtime": 1548.6457,
|
| 194 |
+
"eval_samples_per_second": 7.306,
|
| 195 |
+
"eval_steps_per_second": 0.114,
|
| 196 |
+
"eval_tanimoto_similarity": 0.0,
|
| 197 |
+
"eval_valid": 0.8623950508174989,
|
| 198 |
+
"step": 7500
|
| 199 |
+
},
|
| 200 |
+
{
|
| 201 |
+
"epoch": 0.789110278161373,
|
| 202 |
+
"grad_norm": 0.44900745153427124,
|
| 203 |
+
"learning_rate": 4.307050893759296e-07,
|
| 204 |
+
"loss": 0.1117,
|
| 205 |
+
"step": 8000
|
| 206 |
+
},
|
| 207 |
+
{
|
| 208 |
+
"epoch": 0.8384296705464589,
|
| 209 |
+
"grad_norm": 0.4135892689228058,
|
| 210 |
+
"learning_rate": 2.537751069500334e-06,
|
| 211 |
+
"loss": 0.1106,
|
| 212 |
+
"step": 8500
|
| 213 |
+
},
|
| 214 |
+
{
|
| 215 |
+
"epoch": 0.8877490629315447,
|
| 216 |
+
"grad_norm": 0.5324644446372986,
|
| 217 |
+
"learning_rate": 5.5213632963006756e-06,
|
| 218 |
+
"loss": 0.1057,
|
| 219 |
+
"step": 9000
|
| 220 |
+
},
|
| 221 |
+
{
|
| 222 |
+
"epoch": 0.9370684553166305,
|
| 223 |
+
"grad_norm": 0.4086337983608246,
|
| 224 |
+
"learning_rate": 8.070961547174129e-06,
|
| 225 |
+
"loss": 0.097,
|
| 226 |
+
"step": 9500
|
| 227 |
+
},
|
| 228 |
+
{
|
| 229 |
+
"epoch": 0.9863878477017163,
|
| 230 |
+
"grad_norm": 0.4266679883003235,
|
| 231 |
+
"learning_rate": 9.066610391784642e-06,
|
| 232 |
+
"loss": 0.0854,
|
| 233 |
+
"step": 10000
|
| 234 |
+
},
|
| 235 |
+
{
|
| 236 |
+
"epoch": 0.9863878477017163,
|
| 237 |
+
"eval_all_ligands_equal": 0.05019885108263367,
|
| 238 |
+
"eval_e3_equal": 0.5632346442775077,
|
| 239 |
+
"eval_e3_graph_edit_distance": 9.999999999999999e+63,
|
| 240 |
+
"eval_e3_graph_edit_distance_norm": 1.0,
|
| 241 |
+
"eval_e3_has_attachment_point(s)": 0.997613787008396,
|
| 242 |
+
"eval_e3_heavy_atoms_difference": -0.43367211665930183,
|
| 243 |
+
"eval_e3_heavy_atoms_difference_norm": -0.03303006338880065,
|
| 244 |
+
"eval_e3_tanimoto_similarity": 0.0,
|
| 245 |
+
"eval_e3_valid": 0.997613787008396,
|
| 246 |
+
"eval_has_all_attachment_points": 0.9743703049049933,
|
| 247 |
+
"eval_has_three_substructures": 0.9984975695978789,
|
| 248 |
+
"eval_heavy_atoms_difference": 10.36880247459125,
|
| 249 |
+
"eval_heavy_atoms_difference_norm": 0.13736942930541826,
|
| 250 |
+
"eval_linker_equal": 0.10234202386212991,
|
| 251 |
+
"eval_linker_graph_edit_distance": 9.999999999999999e+63,
|
| 252 |
+
"eval_linker_graph_edit_distance_norm": 1.0,
|
| 253 |
+
"eval_linker_has_attachment_point(s)": 0.9954043305346885,
|
| 254 |
+
"eval_linker_heavy_atoms_difference": 1.9465311533362792,
|
| 255 |
+
"eval_linker_heavy_atoms_difference_norm": 0.06537832997851392,
|
| 256 |
+
"eval_linker_tanimoto_similarity": 0.0,
|
| 257 |
+
"eval_linker_valid": 0.9954043305346885,
|
| 258 |
+
"eval_loss": 0.3190831243991852,
|
| 259 |
+
"eval_num_fragments": 3.0000883782589485,
|
| 260 |
+
"eval_poi_equal": 0.5321254971277066,
|
| 261 |
+
"eval_poi_graph_edit_distance": 9.999999999999999e+63,
|
| 262 |
+
"eval_poi_graph_edit_distance_norm": 1.0,
|
| 263 |
+
"eval_poi_has_attachment_point(s)": 0.8882898806893504,
|
| 264 |
+
"eval_poi_heavy_atoms_difference": 3.66858152894388,
|
| 265 |
+
"eval_poi_heavy_atoms_difference_norm": 0.1148555997094906,
|
| 266 |
+
"eval_poi_tanimoto_similarity": 0.0,
|
| 267 |
+
"eval_poi_valid": 0.8882898806893504,
|
| 268 |
+
"eval_reassembly": 0.05152452496685815,
|
| 269 |
+
"eval_reassembly_nostereo": 0.06310207688908528,
|
| 270 |
+
"eval_runtime": 1477.1687,
|
| 271 |
+
"eval_samples_per_second": 7.66,
|
| 272 |
+
"eval_steps_per_second": 0.12,
|
| 273 |
+
"eval_tanimoto_similarity": 0.0,
|
| 274 |
+
"eval_valid": 0.8853733981440566,
|
| 275 |
+
"step": 10000
|
| 276 |
}
|
| 277 |
],
|
| 278 |
"logging_steps": 500,
|
|
|
|
| 287 |
"should_evaluate": false,
|
| 288 |
"should_log": false,
|
| 289 |
"should_save": true,
|
| 290 |
+
"should_training_stop": true
|
| 291 |
},
|
| 292 |
"attributes": {}
|
| 293 |
}
|
| 294 |
},
|
| 295 |
+
"total_flos": 8.663036348367667e+16,
|
| 296 |
"train_batch_size": 128,
|
| 297 |
"trial_name": "trial-number=9-learning_rate=9.1e-06-warmup_ratio=0.060-num_cycles=2.000",
|
| 298 |
"trial_params": {
|