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 sha256:50032aae56580f3d70ac204ed7e17a8b91e26b202978de9115c5268a2b6946e1
|
| 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 sha256:0f7565d86c74589f1818255f60f52e1a3ce8f0fb390eeca4971ba9cfed4d37dc
|
| 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 sha256:0a8ffe3b106cc8dc9ee006c5c2549990df5d86c938ae70b4b4c38af515ee7ce9
|
| 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 sha256:3fd1611e4ea9d20890ab10928d6c76fdd332d1eb1cce70fd9c7927e50946b909
|
| 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_restarts-opt25/trial-number=4-learning_rate=2.6e-06-warmup_ratio=0.030-num_cycles=1/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": 0.4889085285019885,
|
| 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=4-learning_rate=2.6e-06-warmup_ratio=0.030-num_cycles=1",
|
| 144 |
"trial_params": {
|
|
|
|
| 1 |
{
|
| 2 |
+
"best_metric": 0.00035351303579319487,
|
| 3 |
+
"best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_cosine_restarts-opt25/trial-number=4-learning_rate=2.6e-06-warmup_ratio=0.030-num_cycles=1/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": 0.4889085285019885,
|
| 121 |
"step": 5000
|
| 122 |
+
},
|
| 123 |
+
{
|
| 124 |
+
"epoch": 0.542513316235944,
|
| 125 |
+
"grad_norm": 0.7604382634162903,
|
| 126 |
+
"learning_rate": 1.1038180376209065e-06,
|
| 127 |
+
"loss": 0.3845,
|
| 128 |
+
"step": 5500
|
| 129 |
+
},
|
| 130 |
+
{
|
| 131 |
+
"epoch": 0.5918327086210298,
|
| 132 |
+
"grad_norm": 0.8115930557250977,
|
| 133 |
+
"learning_rate": 9.04844815123044e-07,
|
| 134 |
+
"loss": 0.3657,
|
| 135 |
+
"step": 6000
|
| 136 |
+
},
|
| 137 |
+
{
|
| 138 |
+
"epoch": 0.6411521010061156,
|
| 139 |
+
"grad_norm": 0.8825360536575317,
|
| 140 |
+
"learning_rate": 7.154715134467549e-07,
|
| 141 |
+
"loss": 0.3517,
|
| 142 |
+
"step": 6500
|
| 143 |
+
},
|
| 144 |
+
{
|
| 145 |
+
"epoch": 0.6904714933912014,
|
| 146 |
+
"grad_norm": 0.8544826507568359,
|
| 147 |
+
"learning_rate": 5.404556108401902e-07,
|
| 148 |
+
"loss": 0.3407,
|
| 149 |
+
"step": 7000
|
| 150 |
+
},
|
| 151 |
+
{
|
| 152 |
+
"epoch": 0.7397908857762873,
|
| 153 |
+
"grad_norm": 0.7456960678100586,
|
| 154 |
+
"learning_rate": 3.841938957754332e-07,
|
| 155 |
+
"loss": 0.3324,
|
| 156 |
+
"step": 7500
|
| 157 |
+
},
|
| 158 |
+
{
|
| 159 |
+
"epoch": 0.7397908857762873,
|
| 160 |
+
"eval_all_ligands_equal": 0.0002651347768448962,
|
| 161 |
+
"eval_e3_equal": 0.13256738842244808,
|
| 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)": 0.9866548828988069,
|
| 165 |
+
"eval_e3_heavy_atoms_difference": -1.3021652673442332,
|
| 166 |
+
"eval_e3_heavy_atoms_difference_norm": -0.07624632541814752,
|
| 167 |
+
"eval_e3_tanimoto_similarity": 0.0,
|
| 168 |
+
"eval_e3_valid": 0.9866548828988069,
|
| 169 |
+
"eval_has_all_attachment_points": 0.8690234202386213,
|
| 170 |
+
"eval_has_three_substructures": 0.9883340698188245,
|
| 171 |
+
"eval_heavy_atoms_difference": 40.22076889085285,
|
| 172 |
+
"eval_heavy_atoms_difference_norm": 0.5126081609297135,
|
| 173 |
+
"eval_linker_equal": 0.0023862129916040653,
|
| 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)": 0.9780821917808219,
|
| 177 |
+
"eval_linker_heavy_atoms_difference": 6.556783031374282,
|
| 178 |
+
"eval_linker_heavy_atoms_difference_norm": 0.2900904487271825,
|
| 179 |
+
"eval_linker_tanimoto_similarity": 0.0,
|
| 180 |
+
"eval_linker_valid": 0.9780821917808219,
|
| 181 |
+
"eval_loss": 0.4636455178260803,
|
| 182 |
+
"eval_num_fragments": 2.9923994697304463,
|
| 183 |
+
"eval_poi_equal": 0.05567830313742819,
|
| 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)": 0.5696862571807335,
|
| 187 |
+
"eval_poi_heavy_atoms_difference": 16.413875386654883,
|
| 188 |
+
"eval_poi_heavy_atoms_difference_norm": 0.4784000468452472,
|
| 189 |
+
"eval_poi_tanimoto_similarity": 0.0,
|
| 190 |
+
"eval_poi_valid": 0.5696862571807335,
|
| 191 |
+
"eval_reassembly": 0.0002651347768448962,
|
| 192 |
+
"eval_reassembly_nostereo": 0.00035351303579319487,
|
| 193 |
+
"eval_runtime": 1469.8517,
|
| 194 |
+
"eval_samples_per_second": 7.698,
|
| 195 |
+
"eval_steps_per_second": 0.12,
|
| 196 |
+
"eval_tanimoto_similarity": 0.0,
|
| 197 |
+
"eval_valid": 0.5646486964206805,
|
| 198 |
+
"step": 7500
|
| 199 |
+
},
|
| 200 |
+
{
|
| 201 |
+
"epoch": 0.789110278161373,
|
| 202 |
+
"grad_norm": 0.7597941756248474,
|
| 203 |
+
"learning_rate": 2.5061200984957677e-07,
|
| 204 |
+
"loss": 0.3286,
|
| 205 |
+
"step": 8000
|
| 206 |
+
},
|
| 207 |
+
{
|
| 208 |
+
"epoch": 0.8384296705464589,
|
| 209 |
+
"grad_norm": 0.9009531140327454,
|
| 210 |
+
"learning_rate": 1.4306582694248445e-07,
|
| 211 |
+
"loss": 0.3238,
|
| 212 |
+
"step": 8500
|
| 213 |
+
},
|
| 214 |
+
{
|
| 215 |
+
"epoch": 0.8877490629315447,
|
| 216 |
+
"grad_norm": 0.6985754370689392,
|
| 217 |
+
"learning_rate": 6.425714620600552e-08,
|
| 218 |
+
"loss": 0.3221,
|
| 219 |
+
"step": 9000
|
| 220 |
+
},
|
| 221 |
+
{
|
| 222 |
+
"epoch": 0.9370684553166305,
|
| 223 |
+
"grad_norm": 0.9159463047981262,
|
| 224 |
+
"learning_rate": 1.616581686413514e-08,
|
| 225 |
+
"loss": 0.3208,
|
| 226 |
+
"step": 9500
|
| 227 |
+
},
|
| 228 |
+
{
|
| 229 |
+
"epoch": 0.9863878477017163,
|
| 230 |
+
"grad_norm": 0.6833664774894714,
|
| 231 |
+
"learning_rate": 0.0,
|
| 232 |
+
"loss": 0.3202,
|
| 233 |
+
"step": 10000
|
| 234 |
+
},
|
| 235 |
+
{
|
| 236 |
+
"epoch": 0.9863878477017163,
|
| 237 |
+
"eval_all_ligands_equal": 0.00035351303579319487,
|
| 238 |
+
"eval_e3_equal": 0.13477684489615555,
|
| 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)": 0.9891294741493593,
|
| 242 |
+
"eval_e3_heavy_atoms_difference": -1.5634997790543526,
|
| 243 |
+
"eval_e3_heavy_atoms_difference_norm": -0.08700953779015838,
|
| 244 |
+
"eval_e3_tanimoto_similarity": 0.0,
|
| 245 |
+
"eval_e3_valid": 0.9891294741493593,
|
| 246 |
+
"eval_has_all_attachment_points": 0.8746796288113124,
|
| 247 |
+
"eval_has_three_substructures": 0.9901900132567388,
|
| 248 |
+
"eval_heavy_atoms_difference": 39.04056562085727,
|
| 249 |
+
"eval_heavy_atoms_difference_norm": 0.4967669048093993,
|
| 250 |
+
"eval_linker_equal": 0.002474591250552364,
|
| 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)": 0.9792311091471498,
|
| 254 |
+
"eval_linker_heavy_atoms_difference": 6.710207688908529,
|
| 255 |
+
"eval_linker_heavy_atoms_difference_norm": 0.30275800961908744,
|
| 256 |
+
"eval_linker_tanimoto_similarity": 0.0,
|
| 257 |
+
"eval_linker_valid": 0.9792311091471498,
|
| 258 |
+
"eval_loss": 0.4559032917022705,
|
| 259 |
+
"eval_num_fragments": 2.9954927087936367,
|
| 260 |
+
"eval_poi_equal": 0.0619531595227574,
|
| 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)": 0.5822359699513919,
|
| 264 |
+
"eval_poi_heavy_atoms_difference": 15.783561643835617,
|
| 265 |
+
"eval_poi_heavy_atoms_difference_norm": 0.455169928178679,
|
| 266 |
+
"eval_poi_tanimoto_similarity": 0.0,
|
| 267 |
+
"eval_poi_valid": 0.5822359699513919,
|
| 268 |
+
"eval_reassembly": 0.00035351303579319487,
|
| 269 |
+
"eval_reassembly_nostereo": 0.00035351303579319487,
|
| 270 |
+
"eval_runtime": 1449.2504,
|
| 271 |
+
"eval_samples_per_second": 7.807,
|
| 272 |
+
"eval_steps_per_second": 0.122,
|
| 273 |
+
"eval_tanimoto_similarity": 0.0,
|
| 274 |
+
"eval_valid": 0.5767565178965974,
|
| 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=4-learning_rate=2.6e-06-warmup_ratio=0.030-num_cycles=1",
|
| 298 |
"trial_params": {
|