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 sha256:775dd05908e3c3a4ec250a8fdc7e7f19c1955e6971d9b03ff9a35b4d1a70c090
|
| 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:a9afbf574d7f8b62dded10b31bc1f4457117abd30a3a10bc64ef08b2575177d6
|
| 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 sha256:1e9c3eab11f39985ac48cd8fdd62267ede6217cbbe6299930f3d3cc0333fa569
|
| 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 sha256:98f204002c58afa2bf7009b998d4ee2a87cbfcdb0187e0ca9734f62204d69357
|
| 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-rand-smiles/trial-number=1-learning_rate=2.0e-05-warmup_ratio=0.090-min_lr=0.000-factor=0.140/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": 0.9377817057003976,
|
| 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=1-learning_rate=2.0e-05-warmup_ratio=0.090-min_lr=0.000-factor=0.140",
|
| 144 |
"trial_params": {
|
|
|
|
| 1 |
{
|
| 2 |
+
"best_metric": 0.51064958020327,
|
| 3 |
+
"best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_reduce-opt25-rand-smiles/trial-number=1-learning_rate=2.0e-05-warmup_ratio=0.090-min_lr=0.000-factor=0.140/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": 0.9377817057003976,
|
| 121 |
"step": 5000
|
| 122 |
+
},
|
| 123 |
+
{
|
| 124 |
+
"epoch": 0.542513316235944,
|
| 125 |
+
"grad_norm": 0.2893636226654053,
|
| 126 |
+
"learning_rate": 1.9637600609931647e-05,
|
| 127 |
+
"loss": 0.0252,
|
| 128 |
+
"step": 5500
|
| 129 |
+
},
|
| 130 |
+
{
|
| 131 |
+
"epoch": 0.5918327086210298,
|
| 132 |
+
"grad_norm": 0.2260722666978836,
|
| 133 |
+
"learning_rate": 1.9637600609931647e-05,
|
| 134 |
+
"loss": 0.0219,
|
| 135 |
+
"step": 6000
|
| 136 |
+
},
|
| 137 |
+
{
|
| 138 |
+
"epoch": 0.6411521010061156,
|
| 139 |
+
"grad_norm": 0.22679904103279114,
|
| 140 |
+
"learning_rate": 1.9637600609931647e-05,
|
| 141 |
+
"loss": 0.0189,
|
| 142 |
+
"step": 6500
|
| 143 |
+
},
|
| 144 |
+
{
|
| 145 |
+
"epoch": 0.6904714933912014,
|
| 146 |
+
"grad_norm": 0.18228673934936523,
|
| 147 |
+
"learning_rate": 1.9637600609931647e-05,
|
| 148 |
+
"loss": 0.0169,
|
| 149 |
+
"step": 7000
|
| 150 |
+
},
|
| 151 |
+
{
|
| 152 |
+
"epoch": 0.7397908857762873,
|
| 153 |
+
"grad_norm": 0.18237416446208954,
|
| 154 |
+
"learning_rate": 1.9637600609931647e-05,
|
| 155 |
+
"loss": 0.0151,
|
| 156 |
+
"step": 7500
|
| 157 |
+
},
|
| 158 |
+
{
|
| 159 |
+
"epoch": 0.7397908857762873,
|
| 160 |
+
"eval_all_ligands_equal": 0.4684931506849315,
|
| 161 |
+
"eval_e3_equal": 0.7885108263367212,
|
| 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)": 0.9929297392841361,
|
| 165 |
+
"eval_e3_heavy_atoms_difference": 0.3597878921785241,
|
| 166 |
+
"eval_e3_heavy_atoms_difference_norm": 0.00521588791052724,
|
| 167 |
+
"eval_e3_tanimoto_similarity": 0.0,
|
| 168 |
+
"eval_e3_valid": 0.9929297392841361,
|
| 169 |
+
"eval_has_all_attachment_points": 0.9863013698630136,
|
| 170 |
+
"eval_has_three_substructures": 0.9988510826336722,
|
| 171 |
+
"eval_heavy_atoms_difference": 5.797967300044189,
|
| 172 |
+
"eval_heavy_atoms_difference_norm": 0.07490685834023805,
|
| 173 |
+
"eval_linker_equal": 0.6817498895271763,
|
| 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)": 0.9955810870525851,
|
| 177 |
+
"eval_linker_heavy_atoms_difference": 0.4904109589041096,
|
| 178 |
+
"eval_linker_heavy_atoms_difference_norm": 0.006170812304541001,
|
| 179 |
+
"eval_linker_tanimoto_similarity": 0.0,
|
| 180 |
+
"eval_linker_valid": 0.9955810870525851,
|
| 181 |
+
"eval_loss": 0.2942061424255371,
|
| 182 |
+
"eval_num_fragments": 2.9999116217410515,
|
| 183 |
+
"eval_poi_equal": 0.7197525408749448,
|
| 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)": 0.9391073795846222,
|
| 187 |
+
"eval_poi_heavy_atoms_difference": 1.726646045072912,
|
| 188 |
+
"eval_poi_heavy_atoms_difference_norm": 0.04955859868875608,
|
| 189 |
+
"eval_poi_tanimoto_similarity": 0.0,
|
| 190 |
+
"eval_poi_valid": 0.9391073795846222,
|
| 191 |
+
"eval_reassembly": 0.4752098983650022,
|
| 192 |
+
"eval_reassembly_nostereo": 0.5030490499337164,
|
| 193 |
+
"eval_runtime": 1518.3153,
|
| 194 |
+
"eval_samples_per_second": 7.452,
|
| 195 |
+
"eval_steps_per_second": 0.117,
|
| 196 |
+
"eval_tanimoto_similarity": 0.0,
|
| 197 |
+
"eval_valid": 0.9309765797613787,
|
| 198 |
+
"step": 7500
|
| 199 |
+
},
|
| 200 |
+
{
|
| 201 |
+
"epoch": 0.789110278161373,
|
| 202 |
+
"grad_norm": 0.17814092338085175,
|
| 203 |
+
"learning_rate": 1.9637600609931647e-05,
|
| 204 |
+
"loss": 0.0131,
|
| 205 |
+
"step": 8000
|
| 206 |
+
},
|
| 207 |
+
{
|
| 208 |
+
"epoch": 0.8384296705464589,
|
| 209 |
+
"grad_norm": 0.17906583845615387,
|
| 210 |
+
"learning_rate": 1.9637600609931647e-05,
|
| 211 |
+
"loss": 0.0121,
|
| 212 |
+
"step": 8500
|
| 213 |
+
},
|
| 214 |
+
{
|
| 215 |
+
"epoch": 0.8877490629315447,
|
| 216 |
+
"grad_norm": 0.17858368158340454,
|
| 217 |
+
"learning_rate": 1.9637600609931647e-05,
|
| 218 |
+
"loss": 0.0109,
|
| 219 |
+
"step": 9000
|
| 220 |
+
},
|
| 221 |
+
{
|
| 222 |
+
"epoch": 0.9370684553166305,
|
| 223 |
+
"grad_norm": 0.20851778984069824,
|
| 224 |
+
"learning_rate": 1.9637600609931647e-05,
|
| 225 |
+
"loss": 0.01,
|
| 226 |
+
"step": 9500
|
| 227 |
+
},
|
| 228 |
+
{
|
| 229 |
+
"epoch": 0.9863878477017163,
|
| 230 |
+
"grad_norm": 0.19188041985034943,
|
| 231 |
+
"learning_rate": 1.9637600609931647e-05,
|
| 232 |
+
"loss": 0.0094,
|
| 233 |
+
"step": 10000
|
| 234 |
+
},
|
| 235 |
+
{
|
| 236 |
+
"epoch": 0.9863878477017163,
|
| 237 |
+
"eval_all_ligands_equal": 0.51064958020327,
|
| 238 |
+
"eval_e3_equal": 0.7939019001325673,
|
| 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)": 0.9930181175430844,
|
| 242 |
+
"eval_e3_heavy_atoms_difference": 0.2714980114891737,
|
| 243 |
+
"eval_e3_heavy_atoms_difference_norm": 0.0006646498648945236,
|
| 244 |
+
"eval_e3_tanimoto_similarity": 0.0,
|
| 245 |
+
"eval_e3_valid": 0.9930181175430844,
|
| 246 |
+
"eval_has_all_attachment_points": 0.9847989394608926,
|
| 247 |
+
"eval_has_three_substructures": 0.9993813521873619,
|
| 248 |
+
"eval_heavy_atoms_difference": 4.782942996022978,
|
| 249 |
+
"eval_heavy_atoms_difference_norm": 0.061200538749235575,
|
| 250 |
+
"eval_linker_equal": 0.7305346884666372,
|
| 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)": 0.9962881131241714,
|
| 254 |
+
"eval_linker_heavy_atoms_difference": 0.2067167476800707,
|
| 255 |
+
"eval_linker_heavy_atoms_difference_norm": -0.00944347093296283,
|
| 256 |
+
"eval_linker_tanimoto_similarity": 0.0,
|
| 257 |
+
"eval_linker_valid": 0.9962881131241714,
|
| 258 |
+
"eval_loss": 0.31269723176956177,
|
| 259 |
+
"eval_num_fragments": 2.9999116217410515,
|
| 260 |
+
"eval_poi_equal": 0.7448519664162616,
|
| 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)": 0.9511268228015908,
|
| 264 |
+
"eval_poi_heavy_atoms_difference": 1.479275298276624,
|
| 265 |
+
"eval_poi_heavy_atoms_difference_norm": 0.039726793829409066,
|
| 266 |
+
"eval_poi_tanimoto_similarity": 0.0,
|
| 267 |
+
"eval_poi_valid": 0.9511268228015908,
|
| 268 |
+
"eval_reassembly": 0.5191338930623066,
|
| 269 |
+
"eval_reassembly_nostereo": 0.5487406098099867,
|
| 270 |
+
"eval_runtime": 1509.6271,
|
| 271 |
+
"eval_samples_per_second": 7.495,
|
| 272 |
+
"eval_steps_per_second": 0.117,
|
| 273 |
+
"eval_tanimoto_similarity": 0.0,
|
| 274 |
+
"eval_valid": 0.9428192664604508,
|
| 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": 8.729673191023411e+16,
|
| 296 |
"train_batch_size": 128,
|
| 297 |
"trial_name": "trial-number=1-learning_rate=2.0e-05-warmup_ratio=0.090-min_lr=0.000-factor=0.140",
|
| 298 |
"trial_params": {
|