Training in progress, step 5000, 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 sha256:0d116c9eb76cf725a0da12be840484e9223ab6c093e357240fa46f54d920e933
|
| 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 sha256:2bf324463a943a5a3bca5238600831d9e19481b5930cd25a01c7ea87963f90b4
|
| 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:defd95987060bb52acf2b4d5e12bfa429b2a639f6776fe57d33ac145ff7e1883
|
| 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:d5ac6c986d54dd42cc857ccb77c884b23c5bc8aaf1ee6757c7ed6a835e6f3d61
|
| 3 |
size 1192
|
last-checkpoint/trainer_state.json
CHANGED
|
@@ -1,278 +1,124 @@
|
|
| 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=
|
| 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,
|
| 10 |
"log_history": [
|
| 11 |
{
|
| 12 |
"epoch": 0.049319392385085814,
|
| 13 |
-
"grad_norm": 0.
|
| 14 |
-
"learning_rate":
|
| 15 |
-
"loss":
|
| 16 |
"step": 500
|
| 17 |
},
|
| 18 |
{
|
| 19 |
"epoch": 0.09863878477017163,
|
| 20 |
-
"grad_norm": 0.
|
| 21 |
-
"learning_rate":
|
| 22 |
-
"loss": 0.
|
| 23 |
"step": 1000
|
| 24 |
},
|
| 25 |
{
|
| 26 |
"epoch": 0.14795817715525744,
|
| 27 |
-
"grad_norm": 0.
|
| 28 |
-
"learning_rate":
|
| 29 |
-
"loss": 0.
|
| 30 |
"step": 1500
|
| 31 |
},
|
| 32 |
{
|
| 33 |
"epoch": 0.19727756954034326,
|
| 34 |
-
"grad_norm": 0.
|
| 35 |
-
"learning_rate":
|
| 36 |
-
"loss": 0.
|
| 37 |
"step": 2000
|
| 38 |
},
|
| 39 |
{
|
| 40 |
"epoch": 0.24659696192542907,
|
| 41 |
-
"grad_norm": 0.
|
| 42 |
-
"learning_rate":
|
| 43 |
-
"loss": 0.
|
| 44 |
"step": 2500
|
| 45 |
},
|
| 46 |
{
|
| 47 |
"epoch": 0.2959163543105149,
|
| 48 |
-
"grad_norm": 0.
|
| 49 |
-
"learning_rate":
|
| 50 |
-
"loss": 0.
|
| 51 |
"step": 3000
|
| 52 |
},
|
| 53 |
{
|
| 54 |
"epoch": 0.3452357466956007,
|
| 55 |
-
"grad_norm": 0.
|
| 56 |
-
"learning_rate":
|
| 57 |
-
"loss": 0.
|
| 58 |
"step": 3500
|
| 59 |
},
|
| 60 |
{
|
| 61 |
"epoch": 0.3945551390806865,
|
| 62 |
-
"grad_norm": 0.
|
| 63 |
-
"learning_rate":
|
| 64 |
-
"loss": 0.
|
| 65 |
"step": 4000
|
| 66 |
},
|
| 67 |
{
|
| 68 |
"epoch": 0.4438745314657723,
|
| 69 |
-
"grad_norm": 0.
|
| 70 |
-
"learning_rate":
|
| 71 |
-
"loss": 0.
|
| 72 |
"step": 4500
|
| 73 |
},
|
| 74 |
{
|
| 75 |
"epoch": 0.49319392385085814,
|
| 76 |
-
"grad_norm": 0.
|
| 77 |
-
"learning_rate":
|
| 78 |
-
"loss": 0.
|
| 79 |
"step": 5000
|
| 80 |
},
|
| 81 |
{
|
| 82 |
"epoch": 0.49319392385085814,
|
| 83 |
-
"eval_all_ligands_equal": 0.
|
| 84 |
-
"eval_e3_equal": 0.
|
| 85 |
"eval_e3_graph_edit_distance": 9.999999999999999e+63,
|
| 86 |
"eval_e3_graph_edit_distance_norm": 1.0,
|
| 87 |
-
"eval_e3_has_attachment_point(s)": 0.
|
| 88 |
-
"eval_e3_heavy_atoms_difference": 0.
|
| 89 |
-
"eval_e3_heavy_atoms_difference_norm": 0.
|
| 90 |
"eval_e3_tanimoto_similarity": 0.0,
|
| 91 |
-
"eval_e3_valid": 0.
|
| 92 |
-
"eval_has_all_attachment_points": 0.
|
| 93 |
-
"eval_has_three_substructures": 0.
|
| 94 |
-
"eval_heavy_atoms_difference":
|
| 95 |
-
"eval_heavy_atoms_difference_norm": 0.
|
| 96 |
-
"eval_linker_equal": 0.
|
| 97 |
"eval_linker_graph_edit_distance": 9.999999999999999e+63,
|
| 98 |
"eval_linker_graph_edit_distance_norm": 1.0,
|
| 99 |
-
"eval_linker_has_attachment_point(s)": 0.
|
| 100 |
-
"eval_linker_heavy_atoms_difference":
|
| 101 |
-
"eval_linker_heavy_atoms_difference_norm": 0.
|
| 102 |
"eval_linker_tanimoto_similarity": 0.0,
|
| 103 |
-
"eval_linker_valid": 0.
|
| 104 |
-
"eval_loss": 0.
|
| 105 |
-
"eval_num_fragments":
|
| 106 |
-
"eval_poi_equal": 0.
|
| 107 |
"eval_poi_graph_edit_distance": 9.999999999999999e+63,
|
| 108 |
"eval_poi_graph_edit_distance_norm": 1.0,
|
| 109 |
-
"eval_poi_has_attachment_point(s)": 0.
|
| 110 |
-
"eval_poi_heavy_atoms_difference": 1.
|
| 111 |
-
"eval_poi_heavy_atoms_difference_norm": 0.
|
| 112 |
"eval_poi_tanimoto_similarity": 0.0,
|
| 113 |
-
"eval_poi_valid": 0.
|
| 114 |
-
"eval_reassembly": 0.
|
| 115 |
-
"eval_reassembly_nostereo": 0.
|
| 116 |
-
"eval_runtime":
|
| 117 |
-
"eval_samples_per_second": 7.
|
| 118 |
-
"eval_steps_per_second": 0.113,
|
| 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.
|
| 198 |
-
"step":
|
| 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,
|
|
@@ -287,18 +133,18 @@
|
|
| 287 |
"should_evaluate": false,
|
| 288 |
"should_log": false,
|
| 289 |
"should_save": true,
|
| 290 |
-
"should_training_stop":
|
| 291 |
},
|
| 292 |
"attributes": {}
|
| 293 |
}
|
| 294 |
},
|
| 295 |
-
"total_flos":
|
| 296 |
"train_batch_size": 128,
|
| 297 |
-
"trial_name": "trial-number=
|
| 298 |
"trial_params": {
|
| 299 |
-
"factor": 0.
|
| 300 |
-
"learning_rate":
|
| 301 |
-
"min_lr":
|
| 302 |
-
"warmup_ratio": 0.
|
| 303 |
}
|
| 304 |
}
|
|
|
|
| 1 |
{
|
| 2 |
+
"best_metric": 0.5083517454706142,
|
| 3 |
+
"best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_reduce-opt25-rand-smiles/trial-number=2-learning_rate=4.8e-05-warmup_ratio=0.020-min_lr=0.000-factor=0.550/checkpoint-5000",
|
| 4 |
+
"epoch": 0.49319392385085814,
|
| 5 |
"eval_steps": 2500,
|
| 6 |
+
"global_step": 5000,
|
| 7 |
"is_hyper_param_search": true,
|
| 8 |
"is_local_process_zero": true,
|
| 9 |
"is_world_process_zero": true,
|
| 10 |
"log_history": [
|
| 11 |
{
|
| 12 |
"epoch": 0.049319392385085814,
|
| 13 |
+
"grad_norm": 0.6996342539787292,
|
| 14 |
+
"learning_rate": 4.8207210410584316e-05,
|
| 15 |
+
"loss": 0.9734,
|
| 16 |
"step": 500
|
| 17 |
},
|
| 18 |
{
|
| 19 |
"epoch": 0.09863878477017163,
|
| 20 |
+
"grad_norm": 0.4646381139755249,
|
| 21 |
+
"learning_rate": 4.8207210410584316e-05,
|
| 22 |
+
"loss": 0.189,
|
| 23 |
"step": 1000
|
| 24 |
},
|
| 25 |
{
|
| 26 |
"epoch": 0.14795817715525744,
|
| 27 |
+
"grad_norm": 0.29534122347831726,
|
| 28 |
+
"learning_rate": 4.8207210410584316e-05,
|
| 29 |
+
"loss": 0.0806,
|
| 30 |
"step": 1500
|
| 31 |
},
|
| 32 |
{
|
| 33 |
"epoch": 0.19727756954034326,
|
| 34 |
+
"grad_norm": 0.25903186202049255,
|
| 35 |
+
"learning_rate": 4.8207210410584316e-05,
|
| 36 |
+
"loss": 0.046,
|
| 37 |
"step": 2000
|
| 38 |
},
|
| 39 |
{
|
| 40 |
"epoch": 0.24659696192542907,
|
| 41 |
+
"grad_norm": 0.1971054971218109,
|
| 42 |
+
"learning_rate": 4.8207210410584316e-05,
|
| 43 |
+
"loss": 0.0305,
|
| 44 |
"step": 2500
|
| 45 |
},
|
| 46 |
{
|
| 47 |
"epoch": 0.2959163543105149,
|
| 48 |
+
"grad_norm": 0.21787063777446747,
|
| 49 |
+
"learning_rate": 4.8207210410584316e-05,
|
| 50 |
+
"loss": 0.0225,
|
| 51 |
"step": 3000
|
| 52 |
},
|
| 53 |
{
|
| 54 |
"epoch": 0.3452357466956007,
|
| 55 |
+
"grad_norm": 0.1680845320224762,
|
| 56 |
+
"learning_rate": 4.8207210410584316e-05,
|
| 57 |
+
"loss": 0.0172,
|
| 58 |
"step": 3500
|
| 59 |
},
|
| 60 |
{
|
| 61 |
"epoch": 0.3945551390806865,
|
| 62 |
+
"grad_norm": 0.18149493634700775,
|
| 63 |
+
"learning_rate": 4.8207210410584316e-05,
|
| 64 |
+
"loss": 0.0143,
|
| 65 |
"step": 4000
|
| 66 |
},
|
| 67 |
{
|
| 68 |
"epoch": 0.4438745314657723,
|
| 69 |
+
"grad_norm": 0.1732591688632965,
|
| 70 |
+
"learning_rate": 4.8207210410584316e-05,
|
| 71 |
+
"loss": 0.0119,
|
| 72 |
"step": 4500
|
| 73 |
},
|
| 74 |
{
|
| 75 |
"epoch": 0.49319392385085814,
|
| 76 |
+
"grad_norm": 0.1654258370399475,
|
| 77 |
+
"learning_rate": 4.8207210410584316e-05,
|
| 78 |
+
"loss": 0.0102,
|
| 79 |
"step": 5000
|
| 80 |
},
|
| 81 |
{
|
| 82 |
"epoch": 0.49319392385085814,
|
| 83 |
+
"eval_all_ligands_equal": 0.5083517454706142,
|
| 84 |
+
"eval_e3_equal": 0.7987627043747239,
|
| 85 |
"eval_e3_graph_edit_distance": 9.999999999999999e+63,
|
| 86 |
"eval_e3_graph_edit_distance_norm": 1.0,
|
| 87 |
+
"eval_e3_has_attachment_point(s)": 0.9861246133451171,
|
| 88 |
+
"eval_e3_heavy_atoms_difference": 0.49421122403888645,
|
| 89 |
+
"eval_e3_heavy_atoms_difference_norm": 0.00927130830353229,
|
| 90 |
"eval_e3_tanimoto_similarity": 0.0,
|
| 91 |
+
"eval_e3_valid": 0.9861246133451171,
|
| 92 |
+
"eval_has_all_attachment_points": 0.9825894829871852,
|
| 93 |
+
"eval_has_three_substructures": 0.999116217410517,
|
| 94 |
+
"eval_heavy_atoms_difference": 5.2900574458683165,
|
| 95 |
+
"eval_heavy_atoms_difference_norm": 0.0676014805881027,
|
| 96 |
+
"eval_linker_equal": 0.7308882015024304,
|
| 97 |
"eval_linker_graph_edit_distance": 9.999999999999999e+63,
|
| 98 |
"eval_linker_graph_edit_distance_norm": 1.0,
|
| 99 |
+
"eval_linker_has_attachment_point(s)": 0.9969067609368095,
|
| 100 |
+
"eval_linker_heavy_atoms_difference": 0.46805125939019,
|
| 101 |
+
"eval_linker_heavy_atoms_difference_norm": 0.005183485274385287,
|
| 102 |
"eval_linker_tanimoto_similarity": 0.0,
|
| 103 |
+
"eval_linker_valid": 0.9969067609368095,
|
| 104 |
+
"eval_loss": 0.29249435663223267,
|
| 105 |
+
"eval_num_fragments": 2.99946973044631,
|
| 106 |
+
"eval_poi_equal": 0.7437030490499337,
|
| 107 |
"eval_poi_graph_edit_distance": 9.999999999999999e+63,
|
| 108 |
"eval_poi_graph_edit_distance_norm": 1.0,
|
| 109 |
+
"eval_poi_has_attachment_point(s)": 0.9570481661511269,
|
| 110 |
+
"eval_poi_heavy_atoms_difference": 1.4901458241272647,
|
| 111 |
+
"eval_poi_heavy_atoms_difference_norm": 0.041714774874027596,
|
| 112 |
"eval_poi_tanimoto_similarity": 0.0,
|
| 113 |
+
"eval_poi_valid": 0.9570481661511269,
|
| 114 |
+
"eval_reassembly": 0.5154220061864782,
|
| 115 |
+
"eval_reassembly_nostereo": 0.5402562969509501,
|
| 116 |
+
"eval_runtime": 1509.5435,
|
| 117 |
+
"eval_samples_per_second": 7.496,
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 118 |
"eval_steps_per_second": 0.117,
|
| 119 |
"eval_tanimoto_similarity": 0.0,
|
| 120 |
+
"eval_valid": 0.9424657534246575,
|
| 121 |
+
"step": 5000
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 122 |
}
|
| 123 |
],
|
| 124 |
"logging_steps": 500,
|
|
|
|
| 133 |
"should_evaluate": false,
|
| 134 |
"should_log": false,
|
| 135 |
"should_save": true,
|
| 136 |
+
"should_training_stop": false
|
| 137 |
},
|
| 138 |
"attributes": {}
|
| 139 |
}
|
| 140 |
},
|
| 141 |
+
"total_flos": 4.364959997072179e+16,
|
| 142 |
"train_batch_size": 128,
|
| 143 |
+
"trial_name": "trial-number=2-learning_rate=4.8e-05-warmup_ratio=0.020-min_lr=0.000-factor=0.550",
|
| 144 |
"trial_params": {
|
| 145 |
+
"factor": 0.55,
|
| 146 |
+
"learning_rate": 4.8207210410584316e-05,
|
| 147 |
+
"min_lr": 3.4399207522159007e-12,
|
| 148 |
+
"warmup_ratio": 0.02
|
| 149 |
}
|
| 150 |
}
|
last-checkpoint/training_args.bin
CHANGED
|
@@ -1,3 +1,3 @@
|
|
| 1 |
version https://git-lfs.github.com/spec/v1
|
| 2 |
-
oid sha256:
|
| 3 |
size 7544
|
|
|
|
| 1 |
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:6063fbd0753d44cd280186a06657d1da6da2b725bde8658b24f8f30e8c30c281
|
| 3 |
size 7544
|