ribesstefano commited on
Commit
0eec6f4
·
verified ·
1 Parent(s): b7a10ac

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 sha256:953144d57e4c3be2b1c3d4615aeaeaffa4604e84762c3794c89daeb74095bce6
3
  size 409608164
 
1
  version https://git-lfs.github.com/spec/v1
2
+ oid sha256:a73cb68c86cbe1848635e42d7b4d6f9390303de065c805e2870e459ca082b76f
3
  size 409608164
last-checkpoint/optimizer.pt CHANGED
@@ -1,3 +1,3 @@
1
  version https://git-lfs.github.com/spec/v1
2
- oid sha256:224c67a4ba82ee6a14c66f2d316c876cb190e47426b2f49938c848909bc096ef
3
  size 814647162
 
1
  version https://git-lfs.github.com/spec/v1
2
+ oid sha256:f745250fcb395bdec08e4f52aeea781643572fabe5450591968beb77f346e6e9
3
  size 814647162
last-checkpoint/rng_state.pth CHANGED
@@ -1,3 +1,3 @@
1
  version https://git-lfs.github.com/spec/v1
2
- oid sha256:99e514efd4ffa03f15a6bea0655d7a9407689b39ce733a792383f24bd61549fe
3
  size 14244
 
1
  version https://git-lfs.github.com/spec/v1
2
+ oid sha256:304501a6e20e28711654c9cab7dda6bd9c1bb171d5282a43c8c3270133e6030f
3
  size 14244
last-checkpoint/scheduler.pt CHANGED
@@ -1,3 +1,3 @@
1
  version https://git-lfs.github.com/spec/v1
2
- oid sha256:06df29d56e01b453830a17398c04fe47fdf9b99a122e13f189ae42a3e719477b
3
  size 1064
 
1
  version https://git-lfs.github.com/spec/v1
2
+ oid sha256:ba354c2f296f218a940cdf4910b60996a290ca1f9d26acfeb6e3efddabc0500d
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_restarts-opt25/trial-number=10-learning_rate=4.4e-04-warmup_ratio=0.020-num_cycles=6/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": 1.0,
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=10-learning_rate=4.4e-04-warmup_ratio=0.020-num_cycles=6",
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_restarts-opt25/trial-number=10-learning_rate=4.4e-04-warmup_ratio=0.020-num_cycles=6/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": 1.0,
121
  "step": 5000
122
+ },
123
+ {
124
+ "epoch": 0.542513316235944,
125
+ "grad_norm": 0.22048687934875488,
126
+ "learning_rate": 0.0003615266351647806,
127
+ "loss": 0.1815,
128
+ "step": 5500
129
+ },
130
+ {
131
+ "epoch": 0.5918327086210298,
132
+ "grad_norm": 0.29270756244659424,
133
+ "learning_rate": 0.00016721780404492913,
134
+ "loss": 0.1562,
135
+ "step": 6000
136
+ },
137
+ {
138
+ "epoch": 0.6411521010061156,
139
+ "grad_norm": 0.3407532870769501,
140
+ "learning_rate": 1.5790233792515393e-05,
141
+ "loss": 0.1492,
142
+ "step": 6500
143
+ },
144
+ {
145
+ "epoch": 0.6904714933912014,
146
+ "grad_norm": 1.7223341464996338,
147
+ "learning_rate": 0.0004021218362691176,
148
+ "loss": 0.1594,
149
+ "step": 7000
150
+ },
151
+ {
152
+ "epoch": 0.7397908857762873,
153
+ "grad_norm": 0.24435298144817352,
154
+ "learning_rate": 0.00022907483237285996,
155
+ "loss": 0.1596,
156
+ "step": 7500
157
+ },
158
+ {
159
+ "epoch": 0.7397908857762873,
160
+ "eval_all_ligands_equal": 0.0,
161
+ "eval_e3_equal": 0.009721608484312859,
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)": 0.8992487847989394,
165
+ "eval_e3_heavy_atoms_difference": 5.7851524524966855,
166
+ "eval_e3_heavy_atoms_difference_norm": 0.12661446588878553,
167
+ "eval_e3_tanimoto_similarity": 0.0,
168
+ "eval_e3_valid": 0.8992487847989394,
169
+ "eval_has_all_attachment_points": 0.8992487847989394,
170
+ "eval_has_three_substructures": 1.0,
171
+ "eval_heavy_atoms_difference": 1.4468404772425982,
172
+ "eval_heavy_atoms_difference_norm": -0.019586192312177807,
173
+ "eval_linker_equal": 0.001855943437914273,
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)": 1.0,
177
+ "eval_linker_heavy_atoms_difference": -0.8486080424215643,
178
+ "eval_linker_heavy_atoms_difference_norm": -0.29747536554098253,
179
+ "eval_linker_tanimoto_similarity": 0.0,
180
+ "eval_linker_valid": 1.0,
181
+ "eval_loss": 0.47853395342826843,
182
+ "eval_num_fragments": 3.0,
183
+ "eval_poi_equal": 0.0015024304021210783,
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)": 1.0,
187
+ "eval_poi_heavy_atoms_difference": -8.162881131241715,
188
+ "eval_poi_heavy_atoms_difference_norm": -0.44042194138209373,
189
+ "eval_poi_tanimoto_similarity": 0.0,
190
+ "eval_poi_valid": 1.0,
191
+ "eval_reassembly": 0.0,
192
+ "eval_reassembly_nostereo": 0.0,
193
+ "eval_runtime": 1424.7796,
194
+ "eval_samples_per_second": 7.942,
195
+ "eval_steps_per_second": 0.124,
196
+ "eval_tanimoto_similarity": 0.0,
197
+ "eval_valid": 0.8992487847989394,
198
+ "step": 7500
199
+ },
200
+ {
201
+ "epoch": 0.789110278161373,
202
+ "grad_norm": 0.2928465008735657,
203
+ "learning_rate": 4.695622606249373e-05,
204
+ "loss": 0.1489,
205
+ "step": 8000
206
+ },
207
+ {
208
+ "epoch": 0.8384296705464589,
209
+ "grad_norm": 0.3326316177845001,
210
+ "learning_rate": 0.0004278227662773617,
211
+ "loss": 0.1491,
212
+ "step": 8500
213
+ },
214
+ {
215
+ "epoch": 0.8877490629315447,
216
+ "grad_norm": 0.20325560867786407,
217
+ "learning_rate": 0.00029005682871021413,
218
+ "loss": 0.1648,
219
+ "step": 9000
220
+ },
221
+ {
222
+ "epoch": 0.9370684553166305,
223
+ "grad_norm": 0.30880847573280334,
224
+ "learning_rate": 9.200135272410474e-05,
225
+ "loss": 0.1494,
226
+ "step": 9500
227
+ },
228
+ {
229
+ "epoch": 0.9863878477017163,
230
+ "grad_norm": 0.3054123818874359,
231
+ "learning_rate": 3.9564294260980494e-10,
232
+ "loss": 0.1455,
233
+ "step": 10000
234
+ },
235
+ {
236
+ "epoch": 0.9863878477017163,
237
+ "eval_all_ligands_equal": 0.0,
238
+ "eval_e3_equal": 0.006628369421122404,
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)": 1.0,
242
+ "eval_e3_heavy_atoms_difference": -4.341847105612019,
243
+ "eval_e3_heavy_atoms_difference_norm": -0.2680214691576094,
244
+ "eval_e3_tanimoto_similarity": 0.0,
245
+ "eval_e3_valid": 1.0,
246
+ "eval_has_all_attachment_points": 1.0,
247
+ "eval_has_three_substructures": 1.0,
248
+ "eval_heavy_atoms_difference": -13.891294741493592,
249
+ "eval_heavy_atoms_difference_norm": -0.22988441728596545,
250
+ "eval_linker_equal": 0.0016791869200176756,
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)": 0.9983208130799823,
254
+ "eval_linker_heavy_atoms_difference": -2.50128148475475,
255
+ "eval_linker_heavy_atoms_difference_norm": -0.42292556753429383,
256
+ "eval_linker_tanimoto_similarity": 0.0,
257
+ "eval_linker_valid": 0.9983208130799823,
258
+ "eval_loss": 0.4854263961315155,
259
+ "eval_num_fragments": 3.0,
260
+ "eval_poi_equal": 0.001590808661069377,
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)": 0.9999116217410517,
264
+ "eval_poi_heavy_atoms_difference": -7.16880247459125,
265
+ "eval_poi_heavy_atoms_difference_norm": -0.4058157521929436,
266
+ "eval_poi_tanimoto_similarity": 0.0,
267
+ "eval_poi_valid": 0.9999116217410517,
268
+ "eval_reassembly": 0.0,
269
+ "eval_reassembly_nostereo": 0.0,
270
+ "eval_runtime": 1622.9767,
271
+ "eval_samples_per_second": 6.972,
272
+ "eval_steps_per_second": 0.109,
273
+ "eval_tanimoto_similarity": 0.0,
274
+ "eval_valid": 0.9982324348210341,
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=10-learning_rate=4.4e-04-warmup_ratio=0.020-num_cycles=6",
298
  "trial_params": {