ribesstefano commited on
Commit
1113814
·
verified ·
1 Parent(s): 20ef256

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 sha256:8c0489f4d8a0feab5d3e38c38764efb3065a72c0df1166c52788a4fb8b5db167
3
  size 409608164
 
1
  version https://git-lfs.github.com/spec/v1
2
+ oid sha256:9663ba3ab5044bc90a7b3d1b75f640ff55f2b5c41c418701a4ae83c867c824bb
3
  size 409608164
last-checkpoint/optimizer.pt CHANGED
@@ -1,3 +1,3 @@
1
  version https://git-lfs.github.com/spec/v1
2
- oid sha256:10a21a5a2f88c53aa60c7d7a14adc335d7340e642ca9d190920e4e42bed1705e
3
  size 814647162
 
1
  version https://git-lfs.github.com/spec/v1
2
+ oid sha256:72cc2c8c672b182b4bcc420e9df023d1155dae42a4b06a811b042e577bd5ae25
3
  size 814647162
last-checkpoint/rng_state.pth CHANGED
@@ -1,3 +1,3 @@
1
  version https://git-lfs.github.com/spec/v1
2
- oid sha256:12f5435a54f71ddfe7351c79962b19289d71b582fb8054a3e03ea18859c1e069
3
  size 14244
 
1
  version https://git-lfs.github.com/spec/v1
2
+ oid sha256:e527a24b032ccf5b3ad099345582f9a572dd9ca9f0a87b20d04145f903aac542
3
  size 14244
last-checkpoint/scheduler.pt CHANGED
@@ -1,3 +1,3 @@
1
  version https://git-lfs.github.com/spec/v1
2
- oid sha256:a7c3ad366a455d36d790316ad7de46df5551299c0b50500acfaef90eebc7bbcf
3
  size 1064
 
1
  version https://git-lfs.github.com/spec/v1
2
+ oid sha256:8d92c5a2febec6a3debc54e07f631908af44ee341af8b138c2ac3072c6cfbde8
3
  size 1064
last-checkpoint/trainer_state.json CHANGED
@@ -1,9 +1,9 @@
1
  {
2
  "best_metric": 0.0,
3
  "best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_cosine-opt25/trial-number=21-learning_rate=1.6e-06-warmup_ratio=0.080-num_cycles=1.500/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": 0.14653115333627928,
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=21-learning_rate=1.6e-06-warmup_ratio=0.080-num_cycles=1.500",
144
  "trial_params": {
 
1
  {
2
  "best_metric": 0.0,
3
  "best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_cosine-opt25/trial-number=21-learning_rate=1.6e-06-warmup_ratio=0.080-num_cycles=1.500/checkpoint-5000",
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": 0.14653115333627928,
121
  "step": 5000
122
+ },
123
+ {
124
+ "epoch": 0.542513316235944,
125
+ "grad_norm": 1.294830083847046,
126
+ "learning_rate": 9.304780137412219e-07,
127
+ "loss": 0.8837,
128
+ "step": 5500
129
+ },
130
+ {
131
+ "epoch": 0.5918327086210298,
132
+ "grad_norm": 1.3187594413757324,
133
+ "learning_rate": 1.302486007417367e-06,
134
+ "loss": 0.8177,
135
+ "step": 6000
136
+ },
137
+ {
138
+ "epoch": 0.6411521010061156,
139
+ "grad_norm": 1.3196697235107422,
140
+ "learning_rate": 1.5501941814704978e-06,
141
+ "loss": 0.739,
142
+ "step": 6500
143
+ },
144
+ {
145
+ "epoch": 0.6904714933912014,
146
+ "grad_norm": 1.3168965578079224,
147
+ "learning_rate": 1.6113648928799203e-06,
148
+ "loss": 0.6635,
149
+ "step": 7000
150
+ },
151
+ {
152
+ "epoch": 0.7397908857762873,
153
+ "grad_norm": 1.1013790369033813,
154
+ "learning_rate": 1.4706287622758396e-06,
155
+ "loss": 0.598,
156
+ "step": 7500
157
+ },
158
+ {
159
+ "epoch": 0.7397908857762873,
160
+ "eval_all_ligands_equal": 0.0,
161
+ "eval_e3_equal": 0.06637207247017234,
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)": 0.9723376049491825,
165
+ "eval_e3_heavy_atoms_difference": 0.5682722050375607,
166
+ "eval_e3_heavy_atoms_difference_norm": -0.02346762473633578,
167
+ "eval_e3_tanimoto_similarity": 0.0,
168
+ "eval_e3_valid": 0.9723376049491825,
169
+ "eval_has_all_attachment_points": 0.7742819266460451,
170
+ "eval_has_three_substructures": 0.9734865223155104,
171
+ "eval_heavy_atoms_difference": 61.96756517896598,
172
+ "eval_heavy_atoms_difference_norm": 0.8021929226054672,
173
+ "eval_linker_equal": 0.0015024304021210783,
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)": 0.943791427308882,
177
+ "eval_linker_heavy_atoms_difference": 8.018294299602298,
178
+ "eval_linker_heavy_atoms_difference_norm": 0.38053119346826625,
179
+ "eval_linker_tanimoto_similarity": 0.0,
180
+ "eval_linker_valid": 0.943791427308882,
181
+ "eval_loss": 0.6559651494026184,
182
+ "eval_num_fragments": 3.012372956252762,
183
+ "eval_poi_equal": 0.0026513477684489617,
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)": 0.2973928413610252,
187
+ "eval_poi_heavy_atoms_difference": 25.526115775519223,
188
+ "eval_poi_heavy_atoms_difference_norm": 0.7772625095843685,
189
+ "eval_poi_tanimoto_similarity": 0.0,
190
+ "eval_poi_valid": 0.2973928413610252,
191
+ "eval_reassembly": 0.0,
192
+ "eval_reassembly_nostereo": 0.0,
193
+ "eval_runtime": 1361.2908,
194
+ "eval_samples_per_second": 8.312,
195
+ "eval_steps_per_second": 0.13,
196
+ "eval_tanimoto_similarity": 0.0,
197
+ "eval_valid": 0.2877596111356606,
198
+ "step": 7500
199
+ },
200
+ {
201
+ "epoch": 0.789110278161373,
202
+ "grad_norm": 1.2238191366195679,
203
+ "learning_rate": 1.1633462903366549e-06,
204
+ "loss": 0.5506,
205
+ "step": 8000
206
+ },
207
+ {
208
+ "epoch": 0.8384296705464589,
209
+ "grad_norm": 1.3292711973190308,
210
+ "learning_rate": 7.667233943405157e-07,
211
+ "loss": 0.5139,
212
+ "step": 8500
213
+ },
214
+ {
215
+ "epoch": 0.8877490629315447,
216
+ "grad_norm": 1.052363634109497,
217
+ "learning_rate": 3.804131208984208e-07,
218
+ "loss": 0.4937,
219
+ "step": 9000
220
+ },
221
+ {
222
+ "epoch": 0.9370684553166305,
223
+ "grad_norm": 1.1418038606643677,
224
+ "learning_rate": 1.014774300592085e-07,
225
+ "loss": 0.4831,
226
+ "step": 9500
227
+ },
228
+ {
229
+ "epoch": 0.9863878477017163,
230
+ "grad_norm": 0.9714767932891846,
231
+ "learning_rate": 0.0,
232
+ "loss": 0.4799,
233
+ "step": 10000
234
+ },
235
+ {
236
+ "epoch": 0.9863878477017163,
237
+ "eval_all_ligands_equal": 0.0,
238
+ "eval_e3_equal": 0.08590366769774635,
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)": 0.9799381352187362,
242
+ "eval_e3_heavy_atoms_difference": -0.6433937251436147,
243
+ "eval_e3_heavy_atoms_difference_norm": -0.060812794107813935,
244
+ "eval_e3_tanimoto_similarity": 0.0,
245
+ "eval_e3_valid": 0.9799381352187362,
246
+ "eval_has_all_attachment_points": 0.8074237737516571,
247
+ "eval_has_three_substructures": 0.981352187361909,
248
+ "eval_heavy_atoms_difference": 55.751480335837385,
249
+ "eval_heavy_atoms_difference_norm": 0.7168565547640369,
250
+ "eval_linker_equal": 0.0015024304021210783,
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)": 0.9653557224922669,
254
+ "eval_linker_heavy_atoms_difference": 7.463190455148034,
255
+ "eval_linker_heavy_atoms_difference_norm": 0.34341321095264715,
256
+ "eval_linker_tanimoto_similarity": 0.0,
257
+ "eval_linker_valid": 0.9653557224922669,
258
+ "eval_loss": 0.5779388546943665,
259
+ "eval_num_fragments": 3.00415377817057,
260
+ "eval_poi_equal": 0.011312417145382236,
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)": 0.371011931064958,
264
+ "eval_poi_heavy_atoms_difference": 23.019619973486524,
265
+ "eval_poi_heavy_atoms_difference_norm": 0.6868493188139538,
266
+ "eval_poi_tanimoto_similarity": 0.0,
267
+ "eval_poi_valid": 0.371011931064958,
268
+ "eval_reassembly": 0.0,
269
+ "eval_reassembly_nostereo": 0.0,
270
+ "eval_runtime": 1413.0201,
271
+ "eval_samples_per_second": 8.008,
272
+ "eval_steps_per_second": 0.125,
273
+ "eval_tanimoto_similarity": 0.0,
274
+ "eval_valid": 0.3641184268669907,
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=21-learning_rate=1.6e-06-warmup_ratio=0.080-num_cycles=1.500",
298
  "trial_params": {