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 sha256:6f85f8e82342d95ce2910acffc85718ff0240a5762e1aa0d2f21643da594c629
|
| 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 sha256:56697751e3f9cda0104b35e53815702a7d5bef80ce4aa8a4c6cf1cc87fd761cf
|
| 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:b2978717061ec51d98b19d55aedf9c20b9d15b756b2b0834bc90235b94ddb2af
|
| 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 sha256:3c1bedecd46112ca34d1e29a373aa4b494e52c2a218647a38e89a3652c149595
|
| 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=6-learning_rate=1.6e-04-warmup_ratio=0.010-num_cycles=10/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": 0.9817940786566505,
|
| 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=6-learning_rate=1.6e-04-warmup_ratio=0.010-num_cycles=10",
|
| 144 |
"trial_params": {
|
|
|
|
| 1 |
{
|
| 2 |
+
"best_metric": 0.5685373398144057,
|
| 3 |
+
"best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_cosine_restarts-opt25/trial-number=6-learning_rate=1.6e-04-warmup_ratio=0.010-num_cycles=10/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": 0.9817940786566505,
|
| 121 |
"step": 5000
|
| 122 |
+
},
|
| 123 |
+
{
|
| 124 |
+
"epoch": 0.542513316235944,
|
| 125 |
+
"grad_norm": 0.0886583998799324,
|
| 126 |
+
"learning_rate": 9.086937023882767e-05,
|
| 127 |
+
"loss": 0.0092,
|
| 128 |
+
"step": 5500
|
| 129 |
+
},
|
| 130 |
+
{
|
| 131 |
+
"epoch": 0.5918327086210298,
|
| 132 |
+
"grad_norm": 0.05910598859190941,
|
| 133 |
+
"learning_rate": 6.399821371699943e-07,
|
| 134 |
+
"loss": 0.0038,
|
| 135 |
+
"step": 6000
|
| 136 |
+
},
|
| 137 |
+
{
|
| 138 |
+
"epoch": 0.6411521010061156,
|
| 139 |
+
"grad_norm": 0.0666331872344017,
|
| 140 |
+
"learning_rate": 8.83654525706936e-05,
|
| 141 |
+
"loss": 0.0095,
|
| 142 |
+
"step": 6500
|
| 143 |
+
},
|
| 144 |
+
{
|
| 145 |
+
"epoch": 0.6904714933912014,
|
| 146 |
+
"grad_norm": 0.052184756845235825,
|
| 147 |
+
"learning_rate": 3.6020152272414607e-07,
|
| 148 |
+
"loss": 0.0031,
|
| 149 |
+
"step": 7000
|
| 150 |
+
},
|
| 151 |
+
{
|
| 152 |
+
"epoch": 0.7397908857762873,
|
| 153 |
+
"grad_norm": 0.07343123853206635,
|
| 154 |
+
"learning_rate": 8.585265692433901e-05,
|
| 155 |
+
"loss": 0.0056,
|
| 156 |
+
"step": 7500
|
| 157 |
+
},
|
| 158 |
+
{
|
| 159 |
+
"epoch": 0.7397908857762873,
|
| 160 |
+
"eval_all_ligands_equal": 0.5308882015024304,
|
| 161 |
+
"eval_e3_equal": 0.799116217410517,
|
| 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)": 0.9939902783915157,
|
| 165 |
+
"eval_e3_heavy_atoms_difference": 0.35448519664162614,
|
| 166 |
+
"eval_e3_heavy_atoms_difference_norm": 0.003120474414429549,
|
| 167 |
+
"eval_e3_tanimoto_similarity": 0.0,
|
| 168 |
+
"eval_e3_valid": 0.9939902783915157,
|
| 169 |
+
"eval_has_all_attachment_points": 0.9904551480335837,
|
| 170 |
+
"eval_has_three_substructures": 0.9998232434821034,
|
| 171 |
+
"eval_heavy_atoms_difference": 3.8220061864781263,
|
| 172 |
+
"eval_heavy_atoms_difference_norm": 0.04803965671656465,
|
| 173 |
+
"eval_linker_equal": 0.7632346442775078,
|
| 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)": 0.9978789217852408,
|
| 177 |
+
"eval_linker_heavy_atoms_difference": 0.5800265134776845,
|
| 178 |
+
"eval_linker_heavy_atoms_difference_norm": 0.016753692161882685,
|
| 179 |
+
"eval_linker_tanimoto_similarity": 0.0,
|
| 180 |
+
"eval_linker_valid": 0.9978789217852408,
|
| 181 |
+
"eval_loss": 0.3178345859050751,
|
| 182 |
+
"eval_num_fragments": 2.9998232434821035,
|
| 183 |
+
"eval_poi_equal": 0.7623508616880248,
|
| 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)": 0.9675651789659744,
|
| 187 |
+
"eval_poi_heavy_atoms_difference": 0.9138311975254088,
|
| 188 |
+
"eval_poi_heavy_atoms_difference_norm": 0.019965205684431147,
|
| 189 |
+
"eval_poi_tanimoto_similarity": 0.0,
|
| 190 |
+
"eval_poi_valid": 0.9675651789659744,
|
| 191 |
+
"eval_reassembly": 0.5391073795846222,
|
| 192 |
+
"eval_reassembly_nostereo": 0.5634997790543527,
|
| 193 |
+
"eval_runtime": 1542.7572,
|
| 194 |
+
"eval_samples_per_second": 7.334,
|
| 195 |
+
"eval_steps_per_second": 0.115,
|
| 196 |
+
"eval_tanimoto_similarity": 0.0,
|
| 197 |
+
"eval_valid": 0.9604065399911622,
|
| 198 |
+
"step": 7500
|
| 199 |
+
},
|
| 200 |
+
{
|
| 201 |
+
"epoch": 0.789110278161373,
|
| 202 |
+
"grad_norm": 0.056684460490942,
|
| 203 |
+
"learning_rate": 1.6015675797700456e-07,
|
| 204 |
+
"loss": 0.0024,
|
| 205 |
+
"step": 8000
|
| 206 |
+
},
|
| 207 |
+
{
|
| 208 |
+
"epoch": 0.8384296705464589,
|
| 209 |
+
"grad_norm": 0.086459219455719,
|
| 210 |
+
"learning_rate": 8.333351347197879e-05,
|
| 211 |
+
"loss": 0.0088,
|
| 212 |
+
"step": 8500
|
| 213 |
+
},
|
| 214 |
+
{
|
| 215 |
+
"epoch": 0.8877490629315447,
|
| 216 |
+
"grad_norm": 0.05359300225973129,
|
| 217 |
+
"learning_rate": 4.0049271049534984e-08,
|
| 218 |
+
"loss": 0.0023,
|
| 219 |
+
"step": 9000
|
| 220 |
+
},
|
| 221 |
+
{
|
| 222 |
+
"epoch": 0.9370684553166305,
|
| 223 |
+
"grad_norm": 0.054260045289993286,
|
| 224 |
+
"learning_rate": 8.081055877753056e-05,
|
| 225 |
+
"loss": 0.0049,
|
| 226 |
+
"step": 9500
|
| 227 |
+
},
|
| 228 |
+
{
|
| 229 |
+
"epoch": 0.9863878477017163,
|
| 230 |
+
"grad_norm": 0.07948372513055801,
|
| 231 |
+
"learning_rate": 0.0,
|
| 232 |
+
"loss": 0.0021,
|
| 233 |
+
"step": 10000
|
| 234 |
+
},
|
| 235 |
+
{
|
| 236 |
+
"epoch": 0.9863878477017163,
|
| 237 |
+
"eval_all_ligands_equal": 0.5685373398144057,
|
| 238 |
+
"eval_e3_equal": 0.8135218736190897,
|
| 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)": 0.9912505523641184,
|
| 242 |
+
"eval_e3_heavy_atoms_difference": 0.43720724701723374,
|
| 243 |
+
"eval_e3_heavy_atoms_difference_norm": 0.0047386735082674495,
|
| 244 |
+
"eval_e3_tanimoto_similarity": 0.0,
|
| 245 |
+
"eval_e3_valid": 0.9912505523641184,
|
| 246 |
+
"eval_has_all_attachment_points": 0.9898365002209456,
|
| 247 |
+
"eval_has_three_substructures": 1.0,
|
| 248 |
+
"eval_heavy_atoms_difference": 3.0078656650463986,
|
| 249 |
+
"eval_heavy_atoms_difference_norm": 0.03651158841171303,
|
| 250 |
+
"eval_linker_equal": 0.8124613345117101,
|
| 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)": 0.9984975695978789,
|
| 254 |
+
"eval_linker_heavy_atoms_difference": 0.2623066725585506,
|
| 255 |
+
"eval_linker_heavy_atoms_difference_norm": -0.003779956873057016,
|
| 256 |
+
"eval_linker_tanimoto_similarity": 0.0,
|
| 257 |
+
"eval_linker_valid": 0.9984975695978789,
|
| 258 |
+
"eval_loss": 0.30598214268684387,
|
| 259 |
+
"eval_num_fragments": 3.0,
|
| 260 |
+
"eval_poi_equal": 0.7796730004418913,
|
| 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)": 0.9768448961555457,
|
| 264 |
+
"eval_poi_heavy_atoms_difference": 0.608572691117985,
|
| 265 |
+
"eval_poi_heavy_atoms_difference_norm": 0.0052414869734418905,
|
| 266 |
+
"eval_poi_tanimoto_similarity": 0.0,
|
| 267 |
+
"eval_poi_valid": 0.9768448961555457,
|
| 268 |
+
"eval_reassembly": 0.5767565178965974,
|
| 269 |
+
"eval_reassembly_nostereo": 0.6028281042863456,
|
| 270 |
+
"eval_runtime": 1528.7713,
|
| 271 |
+
"eval_samples_per_second": 7.401,
|
| 272 |
+
"eval_steps_per_second": 0.116,
|
| 273 |
+
"eval_tanimoto_similarity": 0.0,
|
| 274 |
+
"eval_valid": 0.9666813963764914,
|
| 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=6-learning_rate=1.6e-04-warmup_ratio=0.010-num_cycles=10",
|
| 298 |
"trial_params": {
|