ribesstefano commited on
Commit
7a54aea
·
verified ·
1 Parent(s): b63687a

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:f8a7b286c7d9d672c21392e019f77110d92015e2a62fe16f7876edc2b0d7f019
3
  size 409608164
 
1
  version https://git-lfs.github.com/spec/v1
2
+ oid sha256:0170f45558525269d3a5a8cb0b197b7ee3df057f50999a5698b42e1d2d35752b
3
  size 409608164
last-checkpoint/optimizer.pt CHANGED
@@ -1,3 +1,3 @@
1
  version https://git-lfs.github.com/spec/v1
2
- oid sha256:221015e74e31fecf4177f730824fce0d0bb7f28b78a7327a7f510902b8e2504b
3
  size 814647162
 
1
  version https://git-lfs.github.com/spec/v1
2
+ oid sha256:62dd74ff886a6c83524f9e3f3e97fef8b4a3fb2298f99e72f93c9857619ee15c
3
  size 814647162
last-checkpoint/rng_state.pth CHANGED
@@ -1,3 +1,3 @@
1
  version https://git-lfs.github.com/spec/v1
2
- oid sha256:26eae5b470dcb095f8eca549a0b6862d7e5df7ee0d304d7f6fd2a540ccd8e46d
3
  size 14244
 
1
  version https://git-lfs.github.com/spec/v1
2
+ oid sha256:d94d536ee47bd1ac32787c28bada8e52b6c109c576acddc86c2efef15e3a3d23
3
  size 14244
last-checkpoint/scheduler.pt CHANGED
@@ -1,3 +1,3 @@
1
  version https://git-lfs.github.com/spec/v1
2
- oid sha256:466d7528300efc91fe3a7fe887d60e328b080520c102b054e4be51ce66b6e70d
3
  size 1064
 
1
  version https://git-lfs.github.com/spec/v1
2
+ oid sha256:599f48ff68e6c3b32afae7e87ae636002b9267aee745003943d32e88902d20a7
3
  size 1064
last-checkpoint/trainer_state.json CHANGED
@@ -1,9 +1,9 @@
1
  {
2
  "best_metric": 0.5305346884666372,
3
  "best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_cosine-opt25-rand-smiles/trial-number=11-learning_rate=1.0e-04-warmup_ratio=0.080-num_cycles=3.000/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": 0.9542200618647813,
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": 4.364959997072179e+16,
142
  "train_batch_size": 128,
143
  "trial_name": "trial-number=11-learning_rate=1.0e-04-warmup_ratio=0.080-num_cycles=3.000",
144
  "trial_params": {
 
1
  {
2
  "best_metric": 0.5305346884666372,
3
  "best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_cosine-opt25-rand-smiles/trial-number=11-learning_rate=1.0e-04-warmup_ratio=0.080-num_cycles=3.000/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": 0.9542200618647813,
121
  "step": 5000
122
+ },
123
+ {
124
+ "epoch": 0.542513316235944,
125
+ "grad_norm": 0.129548579454422,
126
+ "learning_rate": 2.397833750035968e-06,
127
+ "loss": 0.0057,
128
+ "step": 5500
129
+ },
130
+ {
131
+ "epoch": 0.5918327086210298,
132
+ "grad_norm": 0.1010139063000679,
133
+ "learning_rate": 3.897396719490167e-05,
134
+ "loss": 0.0059,
135
+ "step": 6000
136
+ },
137
+ {
138
+ "epoch": 0.6411521010061156,
139
+ "grad_norm": 0.18191708624362946,
140
+ "learning_rate": 8.777397133700313e-05,
141
+ "loss": 0.0102,
142
+ "step": 6500
143
+ },
144
+ {
145
+ "epoch": 0.6904714933912014,
146
+ "grad_norm": 0.13861054182052612,
147
+ "learning_rate": 0.00010283375410246977,
148
+ "loss": 0.0131,
149
+ "step": 7000
150
+ },
151
+ {
152
+ "epoch": 0.7397908857762873,
153
+ "grad_norm": 0.0767102986574173,
154
+ "learning_rate": 6.996870108781198e-05,
155
+ "loss": 0.0077,
156
+ "step": 7500
157
+ },
158
+ {
159
+ "epoch": 0.7397908857762873,
160
+ "eval_all_ligands_equal": 0.524259832081308,
161
+ "eval_e3_equal": 0.8037118868758285,
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": 0.36809544851966414,
166
+ "eval_e3_heavy_atoms_difference_norm": 0.00550609940775053,
167
+ "eval_e3_tanimoto_similarity": 0.0,
168
+ "eval_e3_valid": 0.9929297392841361,
169
+ "eval_has_all_attachment_points": 0.9876270437472382,
170
+ "eval_has_three_substructures": 0.9990278391515687,
171
+ "eval_heavy_atoms_difference": 4.941758727353071,
172
+ "eval_heavy_atoms_difference_norm": 0.06409348211177546,
173
+ "eval_linker_equal": 0.7583738400353514,
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)": 0.996464869642068,
177
+ "eval_linker_heavy_atoms_difference": 0.3853292090145824,
178
+ "eval_linker_heavy_atoms_difference_norm": 0.0021846078803239542,
179
+ "eval_linker_tanimoto_similarity": 0.0,
180
+ "eval_linker_valid": 0.996464869642068,
181
+ "eval_loss": 0.29665157198905945,
182
+ "eval_num_fragments": 2.999381352187362,
183
+ "eval_poi_equal": 0.759169244365886,
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)": 0.9536897923110915,
187
+ "eval_poi_heavy_atoms_difference": 1.4947414935925762,
188
+ "eval_poi_heavy_atoms_difference_norm": 0.04112715322890967,
189
+ "eval_poi_tanimoto_similarity": 0.0,
190
+ "eval_poi_valid": 0.9536897923110915,
191
+ "eval_reassembly": 0.5323906319045515,
192
+ "eval_reassembly_nostereo": 0.5604949182501104,
193
+ "eval_runtime": 1577.3192,
194
+ "eval_samples_per_second": 7.174,
195
+ "eval_steps_per_second": 0.112,
196
+ "eval_tanimoto_similarity": 0.0,
197
+ "eval_valid": 0.9458241272646929,
198
+ "step": 7500
199
+ },
200
+ {
201
+ "epoch": 0.789110278161373,
202
+ "grad_norm": 0.07852062582969666,
203
+ "learning_rate": 2.0133980214319274e-05,
204
+ "loss": 0.0043,
205
+ "step": 8000
206
+ },
207
+ {
208
+ "epoch": 0.8384296705464589,
209
+ "grad_norm": 0.07622414827346802,
210
+ "learning_rate": 2.6826984838708546e-07,
211
+ "loss": 0.0031,
212
+ "step": 8500
213
+ },
214
+ {
215
+ "epoch": 0.8877490629315447,
216
+ "grad_norm": 0.08988434821367264,
217
+ "learning_rate": 2.908282537666773e-05,
218
+ "loss": 0.0031,
219
+ "step": 9000
220
+ },
221
+ {
222
+ "epoch": 0.9370684553166305,
223
+ "grad_norm": 0.14571209251880646,
224
+ "learning_rate": 7.943759001734402e-05,
225
+ "loss": 0.005,
226
+ "step": 9500
227
+ },
228
+ {
229
+ "epoch": 0.9863878477017163,
230
+ "grad_norm": 0.13105829060077667,
231
+ "learning_rate": 0.00010390406291286528,
232
+ "loss": 0.01,
233
+ "step": 10000
234
+ },
235
+ {
236
+ "epoch": 0.9863878477017163,
237
+ "eval_all_ligands_equal": 0.5092355280600972,
238
+ "eval_e3_equal": 0.8045956694653116,
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)": 0.9835616438356164,
242
+ "eval_e3_heavy_atoms_difference": 0.6760936809544852,
243
+ "eval_e3_heavy_atoms_difference_norm": 0.021435481587991977,
244
+ "eval_e3_tanimoto_similarity": 0.0,
245
+ "eval_e3_valid": 0.9835616438356164,
246
+ "eval_has_all_attachment_points": 0.980468404772426,
247
+ "eval_has_three_substructures": 0.9977905435262925,
248
+ "eval_heavy_atoms_difference": 7.872912063632347,
249
+ "eval_heavy_atoms_difference_norm": 0.10373201914553183,
250
+ "eval_linker_equal": 0.743791427308882,
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)": 0.9939902783915157,
254
+ "eval_linker_heavy_atoms_difference": 0.6136986301369863,
255
+ "eval_linker_heavy_atoms_difference_norm": 0.0169426235349393,
256
+ "eval_linker_tanimoto_similarity": 0.0,
257
+ "eval_linker_valid": 0.9939902783915157,
258
+ "eval_loss": 0.30630069971084595,
259
+ "eval_num_fragments": 2.998320813079982,
260
+ "eval_poi_equal": 0.7374281926646045,
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)": 0.9276182059213434,
264
+ "eval_poi_heavy_atoms_difference": 2.429871851524525,
265
+ "eval_poi_heavy_atoms_difference_norm": 0.07454511298556593,
266
+ "eval_poi_tanimoto_similarity": 0.0,
267
+ "eval_poi_valid": 0.9276182059213434,
268
+ "eval_reassembly": 0.516570923552806,
269
+ "eval_reassembly_nostereo": 0.5413168360583297,
270
+ "eval_runtime": 2159.1811,
271
+ "eval_samples_per_second": 5.24,
272
+ "eval_steps_per_second": 0.082,
273
+ "eval_tanimoto_similarity": 0.0,
274
+ "eval_valid": 0.9110914714980115,
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": 8.729673191023411e+16,
296
  "train_batch_size": 128,
297
  "trial_name": "trial-number=11-learning_rate=1.0e-04-warmup_ratio=0.080-num_cycles=3.000",
298
  "trial_params": {