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:a608ff64b48e48b57a79452b34567acbe67a23ada467648f1a5f0c1d6bdcd248
|
| 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 sha256:4e6cee46d5bf233e52f8dbeb5bd38c5f43127506bc7454b01ea48c9950451f9e
|
| 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 sha256:8c6301d04d7e302f9a20d362ab718c250a725ee45dbb7a65cb9261444491d2da
|
| 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:e48fb3aab7d48713e9e77878b87e09382b75a08326ff8fa709483f3a43dd943f
|
| 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=16-learning_rate=2.7e-05-warmup_ratio=0.020-num_cycles=4.000/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": 0.8695536897923111,
|
| 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=16-learning_rate=2.7e-05-warmup_ratio=0.020-num_cycles=4.000",
|
| 144 |
"trial_params": {
|
|
|
|
| 1 |
{
|
| 2 |
+
"best_metric": 0.4196199734865223,
|
| 3 |
+
"best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_cosine-opt25/trial-number=16-learning_rate=2.7e-05-warmup_ratio=0.020-num_cycles=4.000/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": 0.8695536897923111,
|
| 121 |
"step": 5000
|
| 122 |
+
},
|
| 123 |
+
{
|
| 124 |
+
"epoch": 0.542513316235944,
|
| 125 |
+
"grad_norm": 0.27302974462509155,
|
| 126 |
+
"learning_rate": 2.554475398889662e-05,
|
| 127 |
+
"loss": 0.0444,
|
| 128 |
+
"step": 5500
|
| 129 |
+
},
|
| 130 |
+
{
|
| 131 |
+
"epoch": 0.5918327086210298,
|
| 132 |
+
"grad_norm": 0.23224854469299316,
|
| 133 |
+
"learning_rate": 1.0840465507701789e-05,
|
| 134 |
+
"loss": 0.0319,
|
| 135 |
+
"step": 6000
|
| 136 |
+
},
|
| 137 |
+
{
|
| 138 |
+
"epoch": 0.6411521010061156,
|
| 139 |
+
"grad_norm": 0.23858347535133362,
|
| 140 |
+
"learning_rate": 7.146086424448981e-09,
|
| 141 |
+
"loss": 0.0252,
|
| 142 |
+
"step": 6500
|
| 143 |
+
},
|
| 144 |
+
{
|
| 145 |
+
"epoch": 0.6904714933912014,
|
| 146 |
+
"grad_norm": 0.36267736554145813,
|
| 147 |
+
"learning_rate": 9.989074812002888e-06,
|
| 148 |
+
"loss": 0.0243,
|
| 149 |
+
"step": 7000
|
| 150 |
+
},
|
| 151 |
+
{
|
| 152 |
+
"epoch": 0.7397908857762873,
|
| 153 |
+
"grad_norm": 0.31655964255332947,
|
| 154 |
+
"learning_rate": 2.517362368235566e-05,
|
| 155 |
+
"loss": 0.024,
|
| 156 |
+
"step": 7500
|
| 157 |
+
},
|
| 158 |
+
{
|
| 159 |
+
"epoch": 0.7397908857762873,
|
| 160 |
+
"eval_all_ligands_equal": 0.3515687140963323,
|
| 161 |
+
"eval_e3_equal": 0.7513035793194874,
|
| 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)": 0.991427308882015,
|
| 165 |
+
"eval_e3_heavy_atoms_difference": 0.1234644277507733,
|
| 166 |
+
"eval_e3_heavy_atoms_difference_norm": -0.003241441692798868,
|
| 167 |
+
"eval_e3_tanimoto_similarity": 0.0,
|
| 168 |
+
"eval_e3_valid": 0.991427308882015,
|
| 169 |
+
"eval_has_all_attachment_points": 0.9791427308882015,
|
| 170 |
+
"eval_has_three_substructures": 0.9984091913389306,
|
| 171 |
+
"eval_heavy_atoms_difference": 8.571277065841803,
|
| 172 |
+
"eval_heavy_atoms_difference_norm": 0.11408275021017346,
|
| 173 |
+
"eval_linker_equal": 0.526646045072912,
|
| 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)": 0.9937251436146708,
|
| 177 |
+
"eval_linker_heavy_atoms_difference": 0.15510384445426426,
|
| 178 |
+
"eval_linker_heavy_atoms_difference_norm": -0.03091358477610182,
|
| 179 |
+
"eval_linker_tanimoto_similarity": 0.0,
|
| 180 |
+
"eval_linker_valid": 0.9937251436146708,
|
| 181 |
+
"eval_loss": 0.29450246691703796,
|
| 182 |
+
"eval_num_fragments": 3.0001767565178965,
|
| 183 |
+
"eval_poi_equal": 0.6740609809986743,
|
| 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)": 0.8986301369863013,
|
| 187 |
+
"eval_poi_heavy_atoms_difference": 2.8806893504197966,
|
| 188 |
+
"eval_poi_heavy_atoms_difference_norm": 0.09157872702647427,
|
| 189 |
+
"eval_poi_tanimoto_similarity": 0.0,
|
| 190 |
+
"eval_poi_valid": 0.8986301369863013,
|
| 191 |
+
"eval_reassembly": 0.35536897923110916,
|
| 192 |
+
"eval_reassembly_nostereo": 0.3800265134776845,
|
| 193 |
+
"eval_runtime": 1620.5079,
|
| 194 |
+
"eval_samples_per_second": 6.982,
|
| 195 |
+
"eval_steps_per_second": 0.109,
|
| 196 |
+
"eval_tanimoto_similarity": 0.0,
|
| 197 |
+
"eval_valid": 0.8885550154661953,
|
| 198 |
+
"step": 7500
|
| 199 |
+
},
|
| 200 |
+
{
|
| 201 |
+
"epoch": 0.789110278161373,
|
| 202 |
+
"grad_norm": 0.2239069789648056,
|
| 203 |
+
"learning_rate": 2.181080214858652e-05,
|
| 204 |
+
"loss": 0.0214,
|
| 205 |
+
"step": 8000
|
| 206 |
+
},
|
| 207 |
+
{
|
| 208 |
+
"epoch": 0.8384296705464589,
|
| 209 |
+
"grad_norm": 0.19752831757068634,
|
| 210 |
+
"learning_rate": 5.160363419470711e-06,
|
| 211 |
+
"loss": 0.0154,
|
| 212 |
+
"step": 8500
|
| 213 |
+
},
|
| 214 |
+
{
|
| 215 |
+
"epoch": 0.8877490629315447,
|
| 216 |
+
"grad_norm": 0.192670539021492,
|
| 217 |
+
"learning_rate": 1.265080700050313e-06,
|
| 218 |
+
"loss": 0.0129,
|
| 219 |
+
"step": 9000
|
| 220 |
+
},
|
| 221 |
+
{
|
| 222 |
+
"epoch": 0.9370684553166305,
|
| 223 |
+
"grad_norm": 0.19295284152030945,
|
| 224 |
+
"learning_rate": 1.621752404699275e-05,
|
| 225 |
+
"loss": 0.0131,
|
| 226 |
+
"step": 9500
|
| 227 |
+
},
|
| 228 |
+
{
|
| 229 |
+
"epoch": 0.9863878477017163,
|
| 230 |
+
"grad_norm": 0.23245178163051605,
|
| 231 |
+
"learning_rate": 2.663073667910919e-05,
|
| 232 |
+
"loss": 0.0142,
|
| 233 |
+
"step": 10000
|
| 234 |
+
},
|
| 235 |
+
{
|
| 236 |
+
"epoch": 0.9863878477017163,
|
| 237 |
+
"eval_all_ligands_equal": 0.4196199734865223,
|
| 238 |
+
"eval_e3_equal": 0.7765797613787009,
|
| 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)": 0.9922227132125497,
|
| 242 |
+
"eval_e3_heavy_atoms_difference": 0.3922227132125497,
|
| 243 |
+
"eval_e3_heavy_atoms_difference_norm": 0.006326123786719304,
|
| 244 |
+
"eval_e3_tanimoto_similarity": 0.0,
|
| 245 |
+
"eval_e3_valid": 0.9922227132125497,
|
| 246 |
+
"eval_has_all_attachment_points": 0.9733097657976137,
|
| 247 |
+
"eval_has_three_substructures": 0.9983208130799823,
|
| 248 |
+
"eval_heavy_atoms_difference": 9.077684489615555,
|
| 249 |
+
"eval_heavy_atoms_difference_norm": 0.12011828880330795,
|
| 250 |
+
"eval_linker_equal": 0.6334953601414052,
|
| 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)": 0.9942554131683606,
|
| 254 |
+
"eval_linker_heavy_atoms_difference": 0.6975695978789218,
|
| 255 |
+
"eval_linker_heavy_atoms_difference_norm": 0.015551211535156739,
|
| 256 |
+
"eval_linker_tanimoto_similarity": 0.0,
|
| 257 |
+
"eval_linker_valid": 0.9942554131683606,
|
| 258 |
+
"eval_loss": 0.30925416946411133,
|
| 259 |
+
"eval_num_fragments": 3.000618647812638,
|
| 260 |
+
"eval_poi_equal": 0.6826336721166593,
|
| 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)": 0.9060539107379585,
|
| 264 |
+
"eval_poi_heavy_atoms_difference": 3.0226248342907645,
|
| 265 |
+
"eval_poi_heavy_atoms_difference_norm": 0.09735135794581425,
|
| 266 |
+
"eval_poi_tanimoto_similarity": 0.0,
|
| 267 |
+
"eval_poi_valid": 0.9060539107379585,
|
| 268 |
+
"eval_reassembly": 0.4265134776844896,
|
| 269 |
+
"eval_reassembly_nostereo": 0.4486964206805126,
|
| 270 |
+
"eval_runtime": 1487.364,
|
| 271 |
+
"eval_samples_per_second": 7.607,
|
| 272 |
+
"eval_steps_per_second": 0.119,
|
| 273 |
+
"eval_tanimoto_similarity": 0.0,
|
| 274 |
+
"eval_valid": 0.8972160848431285,
|
| 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=16-learning_rate=2.7e-05-warmup_ratio=0.020-num_cycles=4.000",
|
| 298 |
"trial_params": {
|