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 sha256:7a61ea7637fda21b72fdbad601e1527d3ef6f2b0a62bbe17a590ef3a256223ab
|
| 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 sha256:86a20c8dbafd6cda005fc73f9935dbaafa303b26467ff4119361b8b4f9a8987a
|
| 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 sha256:7a82ee9ed7c6d88284a71c972a8c5b38503f8fe351bedb2aa6afa5ac28de3166
|
| 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 sha256:71dc6d5dcb59b498bc7c266d177b67bc04670f5303f55431f1ef375618962c40
|
| 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=17-learning_rate=3.0e-05-warmup_ratio=0.040-min_lr=0.000-factor=0.920/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": 0.9024304021210782,
|
| 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=17-learning_rate=3.0e-05-warmup_ratio=0.040-min_lr=0.000-factor=0.920",
|
| 144 |
"trial_params": {
|
|
|
|
| 1 |
{
|
| 2 |
+
"best_metric": 0.5429960229783474,
|
| 3 |
+
"best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_reduce-opt25/trial-number=17-learning_rate=3.0e-05-warmup_ratio=0.040-min_lr=0.000-factor=0.920/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": 0.9024304021210782,
|
| 121 |
"step": 5000
|
| 122 |
+
},
|
| 123 |
+
{
|
| 124 |
+
"epoch": 0.542513316235944,
|
| 125 |
+
"grad_norm": 0.2314692586660385,
|
| 126 |
+
"learning_rate": 2.9820202963061836e-05,
|
| 127 |
+
"loss": 0.0111,
|
| 128 |
+
"step": 5500
|
| 129 |
+
},
|
| 130 |
+
{
|
| 131 |
+
"epoch": 0.5918327086210298,
|
| 132 |
+
"grad_norm": 0.18242871761322021,
|
| 133 |
+
"learning_rate": 2.9820202963061836e-05,
|
| 134 |
+
"loss": 0.009,
|
| 135 |
+
"step": 6000
|
| 136 |
+
},
|
| 137 |
+
{
|
| 138 |
+
"epoch": 0.6411521010061156,
|
| 139 |
+
"grad_norm": 0.10980498045682907,
|
| 140 |
+
"learning_rate": 2.9820202963061836e-05,
|
| 141 |
+
"loss": 0.0076,
|
| 142 |
+
"step": 6500
|
| 143 |
+
},
|
| 144 |
+
{
|
| 145 |
+
"epoch": 0.6904714933912014,
|
| 146 |
+
"grad_norm": 0.16299337148666382,
|
| 147 |
+
"learning_rate": 2.9820202963061836e-05,
|
| 148 |
+
"loss": 0.0068,
|
| 149 |
+
"step": 7000
|
| 150 |
+
},
|
| 151 |
+
{
|
| 152 |
+
"epoch": 0.7397908857762873,
|
| 153 |
+
"grad_norm": 0.12339688092470169,
|
| 154 |
+
"learning_rate": 2.9820202963061836e-05,
|
| 155 |
+
"loss": 0.006,
|
| 156 |
+
"step": 7500
|
| 157 |
+
},
|
| 158 |
+
{
|
| 159 |
+
"epoch": 0.7397908857762873,
|
| 160 |
+
"eval_all_ligands_equal": 0.5241714538223597,
|
| 161 |
+
"eval_e3_equal": 0.8060097216084843,
|
| 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)": 0.9925762262483429,
|
| 165 |
+
"eval_e3_heavy_atoms_difference": 0.5046398585947857,
|
| 166 |
+
"eval_e3_heavy_atoms_difference_norm": 0.012506766392800078,
|
| 167 |
+
"eval_e3_tanimoto_similarity": 0.0,
|
| 168 |
+
"eval_e3_valid": 0.9925762262483429,
|
| 169 |
+
"eval_has_all_attachment_points": 0.98285461776403,
|
| 170 |
+
"eval_has_three_substructures": 0.9989394608926204,
|
| 171 |
+
"eval_heavy_atoms_difference": 7.9138311975254085,
|
| 172 |
+
"eval_heavy_atoms_difference_norm": 0.10564871343022675,
|
| 173 |
+
"eval_linker_equal": 0.745558992487848,
|
| 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)": 0.9953159522757402,
|
| 177 |
+
"eval_linker_heavy_atoms_difference": 0.4954485196641626,
|
| 178 |
+
"eval_linker_heavy_atoms_difference_norm": 0.010940469592472513,
|
| 179 |
+
"eval_linker_tanimoto_similarity": 0.0,
|
| 180 |
+
"eval_linker_valid": 0.9953159522757402,
|
| 181 |
+
"eval_loss": 0.29941797256469727,
|
| 182 |
+
"eval_num_fragments": 3.0001767565178965,
|
| 183 |
+
"eval_poi_equal": 0.7492708793636765,
|
| 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)": 0.9146266018559435,
|
| 187 |
+
"eval_poi_heavy_atoms_difference": 2.3985859478568274,
|
| 188 |
+
"eval_poi_heavy_atoms_difference_norm": 0.07887315198549666,
|
| 189 |
+
"eval_poi_tanimoto_similarity": 0.0,
|
| 190 |
+
"eval_poi_valid": 0.9146266018559435,
|
| 191 |
+
"eval_reassembly": 0.5321254971277066,
|
| 192 |
+
"eval_reassembly_nostereo": 0.5574900574458683,
|
| 193 |
+
"eval_runtime": 1485.9806,
|
| 194 |
+
"eval_samples_per_second": 7.615,
|
| 195 |
+
"eval_steps_per_second": 0.119,
|
| 196 |
+
"eval_tanimoto_similarity": 0.0,
|
| 197 |
+
"eval_valid": 0.9061422889969067,
|
| 198 |
+
"step": 7500
|
| 199 |
+
},
|
| 200 |
+
{
|
| 201 |
+
"epoch": 0.789110278161373,
|
| 202 |
+
"grad_norm": 0.12520654499530792,
|
| 203 |
+
"learning_rate": 2.9820202963061836e-05,
|
| 204 |
+
"loss": 0.0055,
|
| 205 |
+
"step": 8000
|
| 206 |
+
},
|
| 207 |
+
{
|
| 208 |
+
"epoch": 0.8384296705464589,
|
| 209 |
+
"grad_norm": 0.1034364253282547,
|
| 210 |
+
"learning_rate": 2.9820202963061836e-05,
|
| 211 |
+
"loss": 0.005,
|
| 212 |
+
"step": 8500
|
| 213 |
+
},
|
| 214 |
+
{
|
| 215 |
+
"epoch": 0.8877490629315447,
|
| 216 |
+
"grad_norm": 0.10550062358379364,
|
| 217 |
+
"learning_rate": 2.9820202963061836e-05,
|
| 218 |
+
"loss": 0.0048,
|
| 219 |
+
"step": 9000
|
| 220 |
+
},
|
| 221 |
+
{
|
| 222 |
+
"epoch": 0.9370684553166305,
|
| 223 |
+
"grad_norm": 0.13824567198753357,
|
| 224 |
+
"learning_rate": 2.9820202963061836e-05,
|
| 225 |
+
"loss": 0.0043,
|
| 226 |
+
"step": 9500
|
| 227 |
+
},
|
| 228 |
+
{
|
| 229 |
+
"epoch": 0.9863878477017163,
|
| 230 |
+
"grad_norm": 0.15833278000354767,
|
| 231 |
+
"learning_rate": 2.9820202963061836e-05,
|
| 232 |
+
"loss": 0.0038,
|
| 233 |
+
"step": 10000
|
| 234 |
+
},
|
| 235 |
+
{
|
| 236 |
+
"epoch": 0.9863878477017163,
|
| 237 |
+
"eval_all_ligands_equal": 0.5429960229783474,
|
| 238 |
+
"eval_e3_equal": 0.8071586389748122,
|
| 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)": 0.984887317719841,
|
| 242 |
+
"eval_e3_heavy_atoms_difference": 0.8034467520989836,
|
| 243 |
+
"eval_e3_heavy_atoms_difference_norm": 0.02125446432315408,
|
| 244 |
+
"eval_e3_tanimoto_similarity": 0.0,
|
| 245 |
+
"eval_e3_valid": 0.984887317719841,
|
| 246 |
+
"eval_has_all_attachment_points": 0.9769332744144941,
|
| 247 |
+
"eval_has_three_substructures": 0.999116217410517,
|
| 248 |
+
"eval_heavy_atoms_difference": 8.502253645603181,
|
| 249 |
+
"eval_heavy_atoms_difference_norm": 0.11227440088334313,
|
| 250 |
+
"eval_linker_equal": 0.7692443658859921,
|
| 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)": 0.994962439239947,
|
| 254 |
+
"eval_linker_heavy_atoms_difference": 0.4276623950508175,
|
| 255 |
+
"eval_linker_heavy_atoms_difference_norm": 0.005157246912280847,
|
| 256 |
+
"eval_linker_tanimoto_similarity": 0.0,
|
| 257 |
+
"eval_linker_valid": 0.994962439239947,
|
| 258 |
+
"eval_loss": 0.3057071268558502,
|
| 259 |
+
"eval_num_fragments": 2.99946973044631,
|
| 260 |
+
"eval_poi_equal": 0.765090587715422,
|
| 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)": 0.9160406539991163,
|
| 264 |
+
"eval_poi_heavy_atoms_difference": 2.5110030932390632,
|
| 265 |
+
"eval_poi_heavy_atoms_difference_norm": 0.08489418307327841,
|
| 266 |
+
"eval_poi_tanimoto_similarity": 0.0,
|
| 267 |
+
"eval_poi_valid": 0.9160406539991163,
|
| 268 |
+
"eval_reassembly": 0.5519222271321255,
|
| 269 |
+
"eval_reassembly_nostereo": 0.5775519222271321,
|
| 270 |
+
"eval_runtime": 1479.3283,
|
| 271 |
+
"eval_samples_per_second": 7.649,
|
| 272 |
+
"eval_steps_per_second": 0.12,
|
| 273 |
+
"eval_tanimoto_similarity": 0.0,
|
| 274 |
+
"eval_valid": 0.8999558108705259,
|
| 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=17-learning_rate=3.0e-05-warmup_ratio=0.040-min_lr=0.000-factor=0.920",
|
| 298 |
"trial_params": {
|