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:d4a48f39b7125cfa8a984a75d887fd19104dd137b9ec7191793bd58060b5290b
|
| 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 sha256:331f621f3a2ac982719cc5ea3629865dd6be1354abb9d6be16adcb180d07c7ff
|
| 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 sha256:7dfd5d53703ab1584eb06ee8f467b51b3a92071c4a1363f6f80813fb12af192a
|
| 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:d65a73d223c88a085b2cae33e1a56325451289961eb434afb802c07ddabfc907
|
| 3 |
size 1064
|
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_cosine_restarts-opt25/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":
|
| 89 |
-
"eval_e3_heavy_atoms_difference_norm":
|
| 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":
|
| 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.
|
| 119 |
"eval_tanimoto_similarity": 0.0,
|
| 120 |
-
"eval_valid": 0.
|
| 121 |
"step": 5000
|
| 122 |
-
},
|
| 123 |
-
{
|
| 124 |
-
"epoch": 0.542513316235944,
|
| 125 |
-
"grad_norm": 0.3234905004501343,
|
| 126 |
-
"learning_rate": 1.9206787570322047e-05,
|
| 127 |
-
"loss": 0.046,
|
| 128 |
-
"step": 5500
|
| 129 |
-
},
|
| 130 |
-
{
|
| 131 |
-
"epoch": 0.5918327086210298,
|
| 132 |
-
"grad_norm": 0.2600933909416199,
|
| 133 |
-
"learning_rate": 8.870000645427467e-06,
|
| 134 |
-
"loss": 0.0344,
|
| 135 |
-
"step": 6000
|
| 136 |
-
},
|
| 137 |
-
{
|
| 138 |
-
"epoch": 0.6411521010061156,
|
| 139 |
-
"grad_norm": 0.23982013761997223,
|
| 140 |
-
"learning_rate": 8.313822822439741e-07,
|
| 141 |
-
"loss": 0.0282,
|
| 142 |
-
"step": 6500
|
| 143 |
-
},
|
| 144 |
-
{
|
| 145 |
-
"epoch": 0.6904714933912014,
|
| 146 |
-
"grad_norm": 0.2609094977378845,
|
| 147 |
-
"learning_rate": 2.137011577033572e-05,
|
| 148 |
-
"loss": 0.0283,
|
| 149 |
-
"step": 7000
|
| 150 |
-
},
|
| 151 |
-
{
|
| 152 |
-
"epoch": 0.7397908857762873,
|
| 153 |
-
"grad_norm": 0.22073349356651306,
|
| 154 |
-
"learning_rate": 1.2158535704553633e-05,
|
| 155 |
-
"loss": 0.0236,
|
| 156 |
-
"step": 7500
|
| 157 |
-
},
|
| 158 |
-
{
|
| 159 |
-
"epoch": 0.7397908857762873,
|
| 160 |
-
"eval_all_ligands_equal": 0.38400353513035795,
|
| 161 |
-
"eval_e3_equal": 0.7617322138753867,
|
| 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)": 0.9939019001325674,
|
| 165 |
-
"eval_e3_heavy_atoms_difference": 0.27927529827662395,
|
| 166 |
-
"eval_e3_heavy_atoms_difference_norm": 0.0007151575670521906,
|
| 167 |
-
"eval_e3_tanimoto_similarity": 0.0,
|
| 168 |
-
"eval_e3_valid": 0.9939019001325674,
|
| 169 |
-
"eval_has_all_attachment_points": 0.9831197525408749,
|
| 170 |
-
"eval_has_three_substructures": 0.9979673000441891,
|
| 171 |
-
"eval_heavy_atoms_difference": 7.73194874060981,
|
| 172 |
-
"eval_heavy_atoms_difference_norm": 0.10313332504564382,
|
| 173 |
-
"eval_linker_equal": 0.5638532920901458,
|
| 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": 0.5695095006628369,
|
| 178 |
-
"eval_linker_heavy_atoms_difference_norm": 0.005042392788121972,
|
| 179 |
-
"eval_linker_tanimoto_similarity": 0.0,
|
| 180 |
-
"eval_linker_valid": 0.9953159522757402,
|
| 181 |
-
"eval_loss": 0.2872321903705597,
|
| 182 |
-
"eval_num_fragments": 3.001148917366328,
|
| 183 |
-
"eval_poi_equal": 0.6979231109147149,
|
| 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)": 0.911533362792753,
|
| 187 |
-
"eval_poi_heavy_atoms_difference": 2.6250110472823684,
|
| 188 |
-
"eval_poi_heavy_atoms_difference_norm": 0.08379373724944911,
|
| 189 |
-
"eval_poi_tanimoto_similarity": 0.0,
|
| 190 |
-
"eval_poi_valid": 0.911533362792753,
|
| 191 |
-
"eval_reassembly": 0.3897481219619974,
|
| 192 |
-
"eval_reassembly_nostereo": 0.41555457357490055,
|
| 193 |
-
"eval_runtime": 1517.5446,
|
| 194 |
-
"eval_samples_per_second": 7.456,
|
| 195 |
-
"eval_steps_per_second": 0.117,
|
| 196 |
-
"eval_tanimoto_similarity": 0.0,
|
| 197 |
-
"eval_valid": 0.9062306672558551,
|
| 198 |
-
"step": 7500
|
| 199 |
-
},
|
| 200 |
-
{
|
| 201 |
-
"epoch": 0.789110278161373,
|
| 202 |
-
"grad_norm": 0.26592886447906494,
|
| 203 |
-
"learning_rate": 2.483129049056858e-06,
|
| 204 |
-
"loss": 0.0188,
|
| 205 |
-
"step": 8000
|
| 206 |
-
},
|
| 207 |
-
{
|
| 208 |
-
"epoch": 0.8384296705464589,
|
| 209 |
-
"grad_norm": 0.24544061720371246,
|
| 210 |
-
"learning_rate": 2.2742436579558516e-05,
|
| 211 |
-
"loss": 0.0182,
|
| 212 |
-
"step": 8500
|
| 213 |
-
},
|
| 214 |
-
{
|
| 215 |
-
"epoch": 0.8877490629315447,
|
| 216 |
-
"grad_norm": 0.28115570545196533,
|
| 217 |
-
"learning_rate": 1.540233080644256e-05,
|
| 218 |
-
"loss": 0.0176,
|
| 219 |
-
"step": 9000
|
| 220 |
-
},
|
| 221 |
-
{
|
| 222 |
-
"epoch": 0.9370684553166305,
|
| 223 |
-
"grad_norm": 0.18894816935062408,
|
| 224 |
-
"learning_rate": 4.873979764001823e-06,
|
| 225 |
-
"loss": 0.0136,
|
| 226 |
-
"step": 9500
|
| 227 |
-
},
|
| 228 |
-
{
|
| 229 |
-
"epoch": 0.9863878477017163,
|
| 230 |
-
"grad_norm": 0.1895386427640915,
|
| 231 |
-
"learning_rate": 0.0,
|
| 232 |
-
"loss": 0.0117,
|
| 233 |
-
"step": 10000
|
| 234 |
-
},
|
| 235 |
-
{
|
| 236 |
-
"epoch": 0.9863878477017163,
|
| 237 |
-
"eval_all_ligands_equal": 0.4693769332744145,
|
| 238 |
-
"eval_e3_equal": 0.7873619089703933,
|
| 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)": 0.9937251436146708,
|
| 242 |
-
"eval_e3_heavy_atoms_difference": 0.17021652673442333,
|
| 243 |
-
"eval_e3_heavy_atoms_difference_norm": -0.0029225608928936555,
|
| 244 |
-
"eval_e3_tanimoto_similarity": 0.0,
|
| 245 |
-
"eval_e3_valid": 0.9937251436146708,
|
| 246 |
-
"eval_has_all_attachment_points": 0.9855943437914273,
|
| 247 |
-
"eval_has_three_substructures": 0.9990278391515687,
|
| 248 |
-
"eval_heavy_atoms_difference": 7.027308882015024,
|
| 249 |
-
"eval_heavy_atoms_difference_norm": 0.09441348364885087,
|
| 250 |
-
"eval_linker_equal": 0.6623950508174989,
|
| 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)": 0.9961113566062748,
|
| 254 |
-
"eval_linker_heavy_atoms_difference": 0.4987185152452497,
|
| 255 |
-
"eval_linker_heavy_atoms_difference_norm": 0.00498684362683764,
|
| 256 |
-
"eval_linker_tanimoto_similarity": 0.0,
|
| 257 |
-
"eval_linker_valid": 0.9961113566062748,
|
| 258 |
-
"eval_loss": 0.2913830280303955,
|
| 259 |
-
"eval_num_fragments": 3.0000883782589485,
|
| 260 |
-
"eval_poi_equal": 0.7327441449403447,
|
| 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)": 0.9178965974370304,
|
| 264 |
-
"eval_poi_heavy_atoms_difference": 2.328767123287671,
|
| 265 |
-
"eval_poi_heavy_atoms_difference_norm": 0.07470090895462175,
|
| 266 |
-
"eval_poi_tanimoto_similarity": 0.0,
|
| 267 |
-
"eval_poi_valid": 0.9178965974370304,
|
| 268 |
-
"eval_reassembly": 0.4764471939902784,
|
| 269 |
-
"eval_reassembly_nostereo": 0.5030490499337164,
|
| 270 |
-
"eval_runtime": 1495.0802,
|
| 271 |
-
"eval_samples_per_second": 7.568,
|
| 272 |
-
"eval_steps_per_second": 0.118,
|
| 273 |
-
"eval_tanimoto_similarity": 0.0,
|
| 274 |
-
"eval_valid": 0.9112682280159081,
|
| 275 |
-
"step": 10000
|
| 276 |
}
|
| 277 |
],
|
| 278 |
"logging_steps": 500,
|
|
@@ -287,17 +133,17 @@
|
|
| 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 |
-
"learning_rate":
|
| 300 |
-
"num_cycles":
|
| 301 |
-
"warmup_ratio": 0.
|
| 302 |
}
|
| 303 |
}
|
|
|
|
| 1 |
{
|
| 2 |
+
"best_metric": 0.5108263367211666,
|
| 3 |
+
"best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_cosine_restarts-opt25/trial-number=18-learning_rate=2.0e-04-warmup_ratio=0.010-num_cycles=3/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": 0.5011103749275208,
|
| 14 |
+
"learning_rate": 0.00019333014963385616,
|
| 15 |
+
"loss": 0.9833,
|
| 16 |
"step": 500
|
| 17 |
},
|
| 18 |
{
|
| 19 |
"epoch": 0.09863878477017163,
|
| 20 |
+
"grad_norm": 0.30493640899658203,
|
| 21 |
+
"learning_rate": 0.00016595114383716005,
|
| 22 |
+
"loss": 0.1736,
|
| 23 |
"step": 1000
|
| 24 |
},
|
| 25 |
{
|
| 26 |
"epoch": 0.14795817715525744,
|
| 27 |
+
"grad_norm": 0.20391501486301422,
|
| 28 |
+
"learning_rate": 0.00012396207622088705,
|
| 29 |
+
"loss": 0.065,
|
| 30 |
"step": 1500
|
| 31 |
},
|
| 32 |
{
|
| 33 |
"epoch": 0.19727756954034326,
|
| 34 |
+
"grad_norm": 0.12541060149669647,
|
| 35 |
+
"learning_rate": 7.66983385109593e-05,
|
| 36 |
+
"loss": 0.0227,
|
| 37 |
"step": 2000
|
| 38 |
},
|
| 39 |
{
|
| 40 |
"epoch": 0.24659696192542907,
|
| 41 |
+
"grad_norm": 0.10875938832759857,
|
| 42 |
+
"learning_rate": 3.466803510220776e-05,
|
| 43 |
+
"loss": 0.0121,
|
| 44 |
"step": 2500
|
| 45 |
},
|
| 46 |
{
|
| 47 |
"epoch": 0.2959163543105149,
|
| 48 |
+
"grad_norm": 0.10840030014514923,
|
| 49 |
+
"learning_rate": 7.215725637295107e-06,
|
| 50 |
+
"loss": 0.0084,
|
| 51 |
"step": 3000
|
| 52 |
},
|
| 53 |
{
|
| 54 |
"epoch": 0.3452357466956007,
|
| 55 |
+
"grad_norm": 0.28355872631073,
|
| 56 |
+
"learning_rate": 0.0002000300854243022,
|
| 57 |
+
"loss": 0.0154,
|
| 58 |
"step": 3500
|
| 59 |
},
|
| 60 |
{
|
| 61 |
"epoch": 0.3945551390806865,
|
| 62 |
+
"grad_norm": 0.1145474836230278,
|
| 63 |
+
"learning_rate": 0.00018461415129199327,
|
| 64 |
+
"loss": 0.0275,
|
| 65 |
"step": 4000
|
| 66 |
},
|
| 67 |
{
|
| 68 |
"epoch": 0.4438745314657723,
|
| 69 |
+
"grad_norm": 0.1480787992477417,
|
| 70 |
+
"learning_rate": 0.00015043882563917473,
|
| 71 |
+
"loss": 0.0093,
|
| 72 |
"step": 4500
|
| 73 |
},
|
| 74 |
{
|
| 75 |
"epoch": 0.49319392385085814,
|
| 76 |
+
"grad_norm": 0.08729447424411774,
|
| 77 |
+
"learning_rate": 0.00010510227795238147,
|
| 78 |
+
"loss": 0.0059,
|
| 79 |
"step": 5000
|
| 80 |
},
|
| 81 |
{
|
| 82 |
"epoch": 0.49319392385085814,
|
| 83 |
+
"eval_all_ligands_equal": 0.5108263367211666,
|
| 84 |
+
"eval_e3_equal": 0.7976137870083959,
|
| 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)": 0.9916924436588599,
|
| 88 |
+
"eval_e3_heavy_atoms_difference": 0.4874944763588157,
|
| 89 |
+
"eval_e3_heavy_atoms_difference_norm": 0.006469055588544779,
|
| 90 |
"eval_e3_tanimoto_similarity": 0.0,
|
| 91 |
+
"eval_e3_valid": 0.9916924436588599,
|
| 92 |
+
"eval_has_all_attachment_points": 0.9919575784357049,
|
| 93 |
+
"eval_has_three_substructures": 0.9999116217410517,
|
| 94 |
+
"eval_heavy_atoms_difference": 2.0157313300927973,
|
| 95 |
+
"eval_heavy_atoms_difference_norm": 0.02104730460463736,
|
| 96 |
+
"eval_linker_equal": 0.7404330534688467,
|
| 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)": 0.9988510826336722,
|
| 100 |
+
"eval_linker_heavy_atoms_difference": 0.546442775077331,
|
| 101 |
+
"eval_linker_heavy_atoms_difference_norm": 0.006276838082081687,
|
| 102 |
"eval_linker_tanimoto_similarity": 0.0,
|
| 103 |
+
"eval_linker_valid": 0.9988510826336722,
|
| 104 |
+
"eval_loss": 0.32633018493652344,
|
| 105 |
+
"eval_num_fragments": 2.9999116217410515,
|
| 106 |
+
"eval_poi_equal": 0.744675209898365,
|
| 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)": 0.9913389306230668,
|
| 110 |
+
"eval_poi_heavy_atoms_difference": -0.07856827220503756,
|
| 111 |
+
"eval_poi_heavy_atoms_difference_norm": -0.022628294753132334,
|
| 112 |
"eval_poi_tanimoto_similarity": 0.0,
|
| 113 |
+
"eval_poi_valid": 0.9913389306230668,
|
| 114 |
+
"eval_reassembly": 0.5181617322138754,
|
| 115 |
+
"eval_reassembly_nostereo": 0.5433495360141405,
|
| 116 |
+
"eval_runtime": 1536.1175,
|
| 117 |
+
"eval_samples_per_second": 7.366,
|
| 118 |
+
"eval_steps_per_second": 0.115,
|
| 119 |
"eval_tanimoto_similarity": 0.0,
|
| 120 |
+
"eval_valid": 0.982235969951392,
|
| 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": 4.33139477262336e+16,
|
| 142 |
"train_batch_size": 128,
|
| 143 |
+
"trial_name": "trial-number=18-learning_rate=2.0e-04-warmup_ratio=0.010-num_cycles=3",
|
| 144 |
"trial_params": {
|
| 145 |
+
"learning_rate": 0.0002004749428706299,
|
| 146 |
+
"num_cycles": 3,
|
| 147 |
+
"warmup_ratio": 0.01
|
| 148 |
}
|
| 149 |
}
|
last-checkpoint/training_args.bin
CHANGED
|
@@ -1,3 +1,3 @@
|
|
| 1 |
version https://git-lfs.github.com/spec/v1
|
| 2 |
-
oid sha256:
|
| 3 |
size 7480
|
|
|
|
| 1 |
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:3d4dc2f1997c6fb2b97d75f7386d588e59cbc1631d18eba4831404dccc7583fc
|
| 3 |
size 7480
|