ribesstefano commited on
Commit
da26b2f
·
verified ·
1 Parent(s): 168f0d3

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 sha256:5d9b16ac6175a22bbedc1c33ea81af8500543561a8e9429de2932973eb9081ef
3
  size 409608164
 
1
  version https://git-lfs.github.com/spec/v1
2
+ oid sha256:202104ca90530136dfc5aef3237a8901b67dce6869361dd5d21d130b52994ac1
3
  size 409608164
last-checkpoint/optimizer.pt CHANGED
@@ -1,3 +1,3 @@
1
  version https://git-lfs.github.com/spec/v1
2
- oid sha256:1024ffd92d874124cada88654c427e18ea19e270e01fc3ab5cd9ef9e4fdfb4ba
3
  size 814647162
 
1
  version https://git-lfs.github.com/spec/v1
2
+ oid sha256:114101a5ddc6891c4601f118e87976be352560a67e97a74693426ba9727b4e08
3
  size 814647162
last-checkpoint/rng_state.pth CHANGED
@@ -1,3 +1,3 @@
1
  version https://git-lfs.github.com/spec/v1
2
- oid sha256:0888b52e2a4249e80620b04c8c28b8b7af505e1d0c8fe1f676f3669eea112abd
3
  size 14244
 
1
  version https://git-lfs.github.com/spec/v1
2
+ oid sha256:6d5779b4da1851197cd223f16f614513c70e93f55b710ad47bb6715660cc7b5b
3
  size 14244
last-checkpoint/scheduler.pt CHANGED
@@ -1,3 +1,3 @@
1
  version https://git-lfs.github.com/spec/v1
2
- oid sha256:274e8bb901a6c141401f64b7cb6e710f494a233d1e70715f6675d29c5a0fe17f
3
  size 1064
 
1
  version https://git-lfs.github.com/spec/v1
2
+ oid sha256:5511dcbb9a364a939bde989e72b2a89b3f896c5bd5c3963fdc057930fd1cbe11
3
  size 1064
last-checkpoint/trainer_state.json CHANGED
@@ -1,9 +1,9 @@
1
  {
2
- "best_metric": 0.43305346884666374,
3
- "best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_cosine_restarts-opt25/trial-number=19-learning_rate=4.1e-05-warmup_ratio=0.100-num_cycles=10/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,
@@ -119,6 +119,160 @@
119
  "eval_tanimoto_similarity": 0.0,
120
  "eval_valid": 0.9092355280600972,
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": false
137
  },
138
  "attributes": {}
139
  }
140
  },
141
- "total_flos": 4.33139477262336e+16,
142
  "train_batch_size": 128,
143
  "trial_name": "trial-number=19-learning_rate=4.1e-05-warmup_ratio=0.100-num_cycles=10",
144
  "trial_params": {
 
1
  {
2
+ "best_metric": 0.5377817057003977,
3
+ "best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_cosine_restarts-opt25/trial-number=19-learning_rate=4.1e-05-warmup_ratio=0.100-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": 0.9092355280600972,
121
  "step": 5000
122
+ },
123
+ {
124
+ "epoch": 0.542513316235944,
125
+ "grad_norm": 0.20737028121948242,
126
+ "learning_rate": 2.3140914224020417e-05,
127
+ "loss": 0.0186,
128
+ "step": 5500
129
+ },
130
+ {
131
+ "epoch": 0.5918327086210298,
132
+ "grad_norm": 0.15458911657333374,
133
+ "learning_rate": 1.6297869900751245e-07,
134
+ "loss": 0.0124,
135
+ "step": 6000
136
+ },
137
+ {
138
+ "epoch": 0.6411521010061156,
139
+ "grad_norm": 0.14841268956661224,
140
+ "learning_rate": 2.2503263233042807e-05,
141
+ "loss": 0.0138,
142
+ "step": 6500
143
+ },
144
+ {
145
+ "epoch": 0.6904714933912014,
146
+ "grad_norm": 0.12427664548158646,
147
+ "learning_rate": 9.17293970323937e-08,
148
+ "loss": 0.0091,
149
+ "step": 7000
150
+ },
151
+ {
152
+ "epoch": 0.7397908857762873,
153
+ "grad_norm": 0.1593613624572754,
154
+ "learning_rate": 2.1863351364368523e-05,
155
+ "loss": 0.0106,
156
+ "step": 7500
157
+ },
158
+ {
159
+ "epoch": 0.7397908857762873,
160
+ "eval_all_ligands_equal": 0.4937693327441449,
161
+ "eval_e3_equal": 0.7898365002209456,
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)": 0.9818824569155987,
165
+ "eval_e3_heavy_atoms_difference": 0.7626159964648697,
166
+ "eval_e3_heavy_atoms_difference_norm": 0.01952838555738377,
167
+ "eval_e3_tanimoto_similarity": 0.0,
168
+ "eval_e3_valid": 0.9818824569155987,
169
+ "eval_has_all_attachment_points": 0.9794078656650465,
170
+ "eval_has_three_substructures": 0.9978789217852408,
171
+ "eval_heavy_atoms_difference": 8.318780380026514,
172
+ "eval_heavy_atoms_difference_norm": 0.11057632558865749,
173
+ "eval_linker_equal": 0.7052585064074238,
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)": 0.9941670349094123,
177
+ "eval_linker_heavy_atoms_difference": 0.4478126380910296,
178
+ "eval_linker_heavy_atoms_difference_norm": 0.004455464636486706,
179
+ "eval_linker_tanimoto_similarity": 0.0,
180
+ "eval_linker_valid": 0.9941670349094123,
181
+ "eval_loss": 0.2852873206138611,
182
+ "eval_num_fragments": 3.001414052143173,
183
+ "eval_poi_equal": 0.7374281926646045,
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)": 0.9178965974370304,
187
+ "eval_poi_heavy_atoms_difference": 2.421210782147592,
188
+ "eval_poi_heavy_atoms_difference_norm": 0.07977257687171646,
189
+ "eval_poi_tanimoto_similarity": 0.0,
190
+ "eval_poi_valid": 0.9178965974370304,
191
+ "eval_reassembly": 0.5018117543084402,
192
+ "eval_reassembly_nostereo": 0.5254971277065842,
193
+ "eval_runtime": 1500.952,
194
+ "eval_samples_per_second": 7.539,
195
+ "eval_steps_per_second": 0.118,
196
+ "eval_tanimoto_similarity": 0.0,
197
+ "eval_valid": 0.8995139195757843,
198
+ "step": 7500
199
+ },
200
+ {
201
+ "epoch": 0.789110278161373,
202
+ "grad_norm": 0.15298856794834137,
203
+ "learning_rate": 4.078573218899062e-08,
204
+ "loss": 0.0069,
205
+ "step": 8000
206
+ },
207
+ {
208
+ "epoch": 0.8384296705464589,
209
+ "grad_norm": 0.13901959359645844,
210
+ "learning_rate": 2.1221822955006206e-05,
211
+ "loss": 0.0094,
212
+ "step": 8500
213
+ },
214
+ {
215
+ "epoch": 0.8877490629315447,
216
+ "grad_norm": 0.13829457759857178,
217
+ "learning_rate": 1.0199000429473975e-08,
218
+ "loss": 0.0055,
219
+ "step": 9000
220
+ },
221
+ {
222
+ "epoch": 0.9370684553166305,
223
+ "grad_norm": 0.1309487521648407,
224
+ "learning_rate": 2.0579323969683986e-05,
225
+ "loss": 0.0073,
226
+ "step": 9500
227
+ },
228
+ {
229
+ "epoch": 0.9863878477017163,
230
+ "grad_norm": 0.12091012299060822,
231
+ "learning_rate": 0.0,
232
+ "loss": 0.0045,
233
+ "step": 10000
234
+ },
235
+ {
236
+ "epoch": 0.9863878477017163,
237
+ "eval_all_ligands_equal": 0.5377817057003977,
238
+ "eval_e3_equal": 0.8026513477684489,
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)": 0.9797613787008396,
242
+ "eval_e3_heavy_atoms_difference": 0.7304463102076889,
243
+ "eval_e3_heavy_atoms_difference_norm": 0.01900045264389891,
244
+ "eval_e3_tanimoto_similarity": 0.0,
245
+ "eval_e3_valid": 0.9797613787008396,
246
+ "eval_has_all_attachment_points": 0.9812638091029606,
247
+ "eval_has_three_substructures": 0.9984975695978789,
248
+ "eval_heavy_atoms_difference": 7.356252761820592,
249
+ "eval_heavy_atoms_difference_norm": 0.0992063786357022,
250
+ "eval_linker_equal": 0.7575784357048166,
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)": 0.9953159522757402,
254
+ "eval_linker_heavy_atoms_difference": 0.33398144056562085,
255
+ "eval_linker_heavy_atoms_difference_norm": 0.000855128969353191,
256
+ "eval_linker_tanimoto_similarity": 0.0,
257
+ "eval_linker_valid": 0.9953159522757402,
258
+ "eval_loss": 0.29665082693099976,
259
+ "eval_num_fragments": 3.000265134776845,
260
+ "eval_poi_equal": 0.7650022094564737,
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)": 0.9282368537339815,
264
+ "eval_poi_heavy_atoms_difference": 2.0986301369863014,
265
+ "eval_poi_heavy_atoms_difference_norm": 0.0700343135603784,
266
+ "eval_poi_tanimoto_similarity": 0.0,
267
+ "eval_poi_valid": 0.9282368537339815,
268
+ "eval_reassembly": 0.5460892620415377,
269
+ "eval_reassembly_nostereo": 0.5688908528501988,
270
+ "eval_runtime": 1498.7882,
271
+ "eval_samples_per_second": 7.549,
272
+ "eval_steps_per_second": 0.118,
273
+ "eval_tanimoto_similarity": 0.0,
274
+ "eval_valid": 0.907998232434821,
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=19-learning_rate=4.1e-05-warmup_ratio=0.100-num_cycles=10",
298
  "trial_params": {