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 sha256:6321d57681b49bc014a63448883c8fde0337082ef4a590773d44da5b23b94bf8
|
| 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 sha256:1ede7da4049d82544b4161d16b2780df4eca5768672e7686e67348333cd1cdc2
|
| 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 sha256:6e541641c4b7acd454fa35f07da81e77c36584c4a0f97808eff153cef55c2b57
|
| 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 1192
|
|
|
|
| 1 |
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:fb519e0c0759a9db47abbdee0ab07a0f007073024800b672041d443d0367964f
|
| 3 |
size 1192
|
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_reduce-opt25/trial-number=22-learning_rate=1.6e-04-warmup_ratio=0.030-min_lr=0.000-factor=0.940/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": 0.9460008837825895,
|
| 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=22-learning_rate=1.6e-04-warmup_ratio=0.030-min_lr=0.000-factor=0.940",
|
| 144 |
"trial_params": {
|
|
|
|
| 1 |
{
|
| 2 |
+
"best_metric": 0.542023862129916,
|
| 3 |
+
"best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_reduce-opt25/trial-number=22-learning_rate=1.6e-04-warmup_ratio=0.030-min_lr=0.000-factor=0.940/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": 0.9460008837825895,
|
| 121 |
"step": 5000
|
| 122 |
+
},
|
| 123 |
+
{
|
| 124 |
+
"epoch": 0.542513316235944,
|
| 125 |
+
"grad_norm": 0.09267731010913849,
|
| 126 |
+
"learning_rate": 0.00015999171206181837,
|
| 127 |
+
"loss": 0.0065,
|
| 128 |
+
"step": 5500
|
| 129 |
+
},
|
| 130 |
+
{
|
| 131 |
+
"epoch": 0.5918327086210298,
|
| 132 |
+
"grad_norm": 0.10711369663476944,
|
| 133 |
+
"learning_rate": 0.00015999171206181837,
|
| 134 |
+
"loss": 0.0052,
|
| 135 |
+
"step": 6000
|
| 136 |
+
},
|
| 137 |
+
{
|
| 138 |
+
"epoch": 0.6411521010061156,
|
| 139 |
+
"grad_norm": 0.09284442663192749,
|
| 140 |
+
"learning_rate": 0.00015999171206181837,
|
| 141 |
+
"loss": 0.0044,
|
| 142 |
+
"step": 6500
|
| 143 |
+
},
|
| 144 |
+
{
|
| 145 |
+
"epoch": 0.6904714933912014,
|
| 146 |
+
"grad_norm": 0.08953137695789337,
|
| 147 |
+
"learning_rate": 0.00015999171206181837,
|
| 148 |
+
"loss": 0.0043,
|
| 149 |
+
"step": 7000
|
| 150 |
+
},
|
| 151 |
+
{
|
| 152 |
+
"epoch": 0.7397908857762873,
|
| 153 |
+
"grad_norm": 0.0608750656247139,
|
| 154 |
+
"learning_rate": 0.00015999171206181837,
|
| 155 |
+
"loss": 0.0044,
|
| 156 |
+
"step": 7500
|
| 157 |
+
},
|
| 158 |
+
{
|
| 159 |
+
"epoch": 0.7397908857762873,
|
| 160 |
+
"eval_all_ligands_equal": 0.5373398144056563,
|
| 161 |
+
"eval_e3_equal": 0.8098099867432612,
|
| 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)": 0.987273530711445,
|
| 165 |
+
"eval_e3_heavy_atoms_difference": 0.35775519222271324,
|
| 166 |
+
"eval_e3_heavy_atoms_difference_norm": 0.005244084265790906,
|
| 167 |
+
"eval_e3_tanimoto_similarity": 0.0,
|
| 168 |
+
"eval_e3_valid": 0.987273530711445,
|
| 169 |
+
"eval_has_all_attachment_points": 0.9898365002209456,
|
| 170 |
+
"eval_has_three_substructures": 0.9999116217410517,
|
| 171 |
+
"eval_heavy_atoms_difference": 6.143437914273089,
|
| 172 |
+
"eval_heavy_atoms_difference_norm": 0.07968808792664192,
|
| 173 |
+
"eval_linker_equal": 0.7717189571365444,
|
| 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)": 0.9929297392841361,
|
| 177 |
+
"eval_linker_heavy_atoms_difference": 0.5601414052143173,
|
| 178 |
+
"eval_linker_heavy_atoms_difference_norm": 0.013023789057457928,
|
| 179 |
+
"eval_linker_tanimoto_similarity": 0.0,
|
| 180 |
+
"eval_linker_valid": 0.9929297392841361,
|
| 181 |
+
"eval_loss": 0.322665274143219,
|
| 182 |
+
"eval_num_fragments": 2.9999116217410515,
|
| 183 |
+
"eval_poi_equal": 0.7589041095890411,
|
| 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)": 0.9466195315952276,
|
| 187 |
+
"eval_poi_heavy_atoms_difference": 1.7254087494476358,
|
| 188 |
+
"eval_poi_heavy_atoms_difference_norm": 0.05231961599251313,
|
| 189 |
+
"eval_poi_tanimoto_similarity": 0.0,
|
| 190 |
+
"eval_poi_valid": 0.9466195315952276,
|
| 191 |
+
"eval_reassembly": 0.5454706142288996,
|
| 192 |
+
"eval_reassembly_nostereo": 0.5657976137870084,
|
| 193 |
+
"eval_runtime": 1494.1098,
|
| 194 |
+
"eval_samples_per_second": 7.573,
|
| 195 |
+
"eval_steps_per_second": 0.118,
|
| 196 |
+
"eval_tanimoto_similarity": 0.0,
|
| 197 |
+
"eval_valid": 0.9281484754750331,
|
| 198 |
+
"step": 7500
|
| 199 |
+
},
|
| 200 |
+
{
|
| 201 |
+
"epoch": 0.789110278161373,
|
| 202 |
+
"grad_norm": 0.11238104104995728,
|
| 203 |
+
"learning_rate": 0.00015999171206181837,
|
| 204 |
+
"loss": 0.0038,
|
| 205 |
+
"step": 8000
|
| 206 |
+
},
|
| 207 |
+
{
|
| 208 |
+
"epoch": 0.8384296705464589,
|
| 209 |
+
"grad_norm": 0.08769895881414413,
|
| 210 |
+
"learning_rate": 0.00015999171206181837,
|
| 211 |
+
"loss": 0.0051,
|
| 212 |
+
"step": 8500
|
| 213 |
+
},
|
| 214 |
+
{
|
| 215 |
+
"epoch": 0.8877490629315447,
|
| 216 |
+
"grad_norm": 0.07246975600719452,
|
| 217 |
+
"learning_rate": 0.00015999171206181837,
|
| 218 |
+
"loss": 0.003,
|
| 219 |
+
"step": 9000
|
| 220 |
+
},
|
| 221 |
+
{
|
| 222 |
+
"epoch": 0.9370684553166305,
|
| 223 |
+
"grad_norm": 0.10368872433900833,
|
| 224 |
+
"learning_rate": 0.00015999171206181837,
|
| 225 |
+
"loss": 0.0033,
|
| 226 |
+
"step": 9500
|
| 227 |
+
},
|
| 228 |
+
{
|
| 229 |
+
"epoch": 0.9863878477017163,
|
| 230 |
+
"grad_norm": 0.09287011623382568,
|
| 231 |
+
"learning_rate": 0.00015999171206181837,
|
| 232 |
+
"loss": 0.0037,
|
| 233 |
+
"step": 10000
|
| 234 |
+
},
|
| 235 |
+
{
|
| 236 |
+
"epoch": 0.9863878477017163,
|
| 237 |
+
"eval_all_ligands_equal": 0.542023862129916,
|
| 238 |
+
"eval_e3_equal": 0.8116659301811754,
|
| 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)": 0.9875386654882898,
|
| 242 |
+
"eval_e3_heavy_atoms_difference": 0.43163941670349093,
|
| 243 |
+
"eval_e3_heavy_atoms_difference_norm": 0.007275290922269852,
|
| 244 |
+
"eval_e3_tanimoto_similarity": 0.0,
|
| 245 |
+
"eval_e3_valid": 0.9875386654882898,
|
| 246 |
+
"eval_has_all_attachment_points": 0.9893062306672559,
|
| 247 |
+
"eval_has_three_substructures": 0.9987627043747238,
|
| 248 |
+
"eval_heavy_atoms_difference": 7.318073353954927,
|
| 249 |
+
"eval_heavy_atoms_difference_norm": 0.09275021559112834,
|
| 250 |
+
"eval_linker_equal": 0.7887759611135661,
|
| 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)": 0.9955810870525851,
|
| 254 |
+
"eval_linker_heavy_atoms_difference": 0.45603181617322136,
|
| 255 |
+
"eval_linker_heavy_atoms_difference_norm": 0.007931919304281906,
|
| 256 |
+
"eval_linker_tanimoto_similarity": 0.0,
|
| 257 |
+
"eval_linker_valid": 0.9955810870525851,
|
| 258 |
+
"eval_loss": 0.3314723074436188,
|
| 259 |
+
"eval_num_fragments": 2.9989394608926205,
|
| 260 |
+
"eval_poi_equal": 0.7537781705700398,
|
| 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)": 0.9272646928855501,
|
| 264 |
+
"eval_poi_heavy_atoms_difference": 2.3274414494034468,
|
| 265 |
+
"eval_poi_heavy_atoms_difference_norm": 0.0668220125930764,
|
| 266 |
+
"eval_poi_tanimoto_similarity": 0.0,
|
| 267 |
+
"eval_poi_valid": 0.9272646928855501,
|
| 268 |
+
"eval_reassembly": 0.5504197967300044,
|
| 269 |
+
"eval_reassembly_nostereo": 0.5738400353513036,
|
| 270 |
+
"eval_runtime": 1498.9731,
|
| 271 |
+
"eval_samples_per_second": 7.549,
|
| 272 |
+
"eval_steps_per_second": 0.118,
|
| 273 |
+
"eval_tanimoto_similarity": 0.0,
|
| 274 |
+
"eval_valid": 0.913919575784357,
|
| 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=22-learning_rate=1.6e-04-warmup_ratio=0.030-min_lr=0.000-factor=0.940",
|
| 298 |
"trial_params": {
|