ribesstefano commited on
Commit
f578d5b
·
verified ·
1 Parent(s): 9df4b86

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:e434cf7a318fb42a1263c2516709daf77659fef6b5b05ea1d6eb40e0a7343fbf
3
  size 409608164
 
1
  version https://git-lfs.github.com/spec/v1
2
+ oid sha256:fecadea4604c8950ee67f601e880618ad3606abe67e7cc2b4ea1e56d83bbc8a3
3
  size 409608164
last-checkpoint/optimizer.pt CHANGED
@@ -1,3 +1,3 @@
1
  version https://git-lfs.github.com/spec/v1
2
- oid sha256:26b8682d38be3b02ed4f53d26efcf75cd1b259256a7f63d3a05767efb0e3441a
3
  size 814647162
 
1
  version https://git-lfs.github.com/spec/v1
2
+ oid sha256:1005bbf5796e7b7cfb8c0cb6216f2893e57342aeddd41d72190e47cd1099ce6b
3
  size 814647162
last-checkpoint/rng_state.pth CHANGED
@@ -1,3 +1,3 @@
1
  version https://git-lfs.github.com/spec/v1
2
- oid sha256:5d449bd85854f756c0c33bb8aa144142f02345882498b7645423b0fa0bb3a022
3
  size 14244
 
1
  version https://git-lfs.github.com/spec/v1
2
+ oid sha256:00fb925f04b19eca323662b6c4791ee1ebc5cdca8cedad3c713371a868bf334f
3
  size 14244
last-checkpoint/scheduler.pt CHANGED
@@ -1,3 +1,3 @@
1
  version https://git-lfs.github.com/spec/v1
2
- oid sha256:4de8b1f658860c134d42c1ba43f16e30845e528a95dd6c1d04f68dff6c2185a2
3
  size 1064
 
1
  version https://git-lfs.github.com/spec/v1
2
+ oid sha256:57fcffc7fe40353ea52dcb260980b4ff1788f6cab06b42918b450a7163f830dd
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=2-learning_rate=4.1e-04-warmup_ratio=0.050-num_cycles=5/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": 0.0,
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=2-learning_rate=4.1e-04-warmup_ratio=0.050-num_cycles=5",
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=2-learning_rate=4.1e-04-warmup_ratio=0.050-num_cycles=5/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": 0.0,
121
  "step": 5000
122
+ },
123
+ {
124
+ "epoch": 0.542513316235944,
125
+ "grad_norm": 1.571471929550171,
126
+ "learning_rate": 7.14348231763617e-05,
127
+ "loss": 3.5644,
128
+ "step": 5500
129
+ },
130
+ {
131
+ "epoch": 0.5918327086210298,
132
+ "grad_norm": 2.053893804550171,
133
+ "learning_rate": 5.183110871239787e-07,
134
+ "loss": 3.5542,
135
+ "step": 6000
136
+ },
137
+ {
138
+ "epoch": 0.6411521010061156,
139
+ "grad_norm": 1.0490036010742188,
140
+ "learning_rate": 0.00035610684750814095,
141
+ "loss": 3.5695,
142
+ "step": 6500
143
+ },
144
+ {
145
+ "epoch": 0.6904714933912014,
146
+ "grad_norm": 1.165826678276062,
147
+ "learning_rate": 0.00021471914406652085,
148
+ "loss": 3.5649,
149
+ "step": 7000
150
+ },
151
+ {
152
+ "epoch": 0.7397908857762873,
153
+ "grad_norm": 1.7424224615097046,
154
+ "learning_rate": 6.659002726278426e-05,
155
+ "loss": 3.5572,
156
+ "step": 7500
157
+ },
158
+ {
159
+ "epoch": 0.7397908857762873,
160
+ "eval_all_ligands_equal": 0.0,
161
+ "eval_e3_equal": 0.0,
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)": 0.0,
165
+ "eval_e3_heavy_atoms_difference": 28.086433937251435,
166
+ "eval_e3_heavy_atoms_difference_norm": 1.0,
167
+ "eval_e3_tanimoto_similarity": 0.0,
168
+ "eval_e3_valid": 0.0,
169
+ "eval_has_all_attachment_points": 0.0,
170
+ "eval_has_three_substructures": 0.0,
171
+ "eval_heavy_atoms_difference": 75.67370746796288,
172
+ "eval_heavy_atoms_difference_norm": 1.0,
173
+ "eval_linker_equal": 0.0,
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)": 0.0,
177
+ "eval_linker_heavy_atoms_difference": 16.430402121078213,
178
+ "eval_linker_heavy_atoms_difference_norm": 1.0,
179
+ "eval_linker_tanimoto_similarity": 0.0,
180
+ "eval_linker_valid": 0.0,
181
+ "eval_loss": 3.5743491649627686,
182
+ "eval_num_fragments": 1.002032699955811,
183
+ "eval_poi_equal": 0.0,
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)": 0.0,
187
+ "eval_poi_heavy_atoms_difference": 31.15687140963323,
188
+ "eval_poi_heavy_atoms_difference_norm": 1.0,
189
+ "eval_poi_tanimoto_similarity": 0.0,
190
+ "eval_poi_valid": 0.0,
191
+ "eval_reassembly": 0.0,
192
+ "eval_reassembly_nostereo": 0.0,
193
+ "eval_runtime": 5648.6414,
194
+ "eval_samples_per_second": 2.003,
195
+ "eval_steps_per_second": 0.031,
196
+ "eval_tanimoto_similarity": 0.0,
197
+ "eval_valid": 0.0,
198
+ "step": 7500
199
+ },
200
+ {
201
+ "epoch": 0.789110278161373,
202
+ "grad_norm": 1.879319190979004,
203
+ "learning_rate": 1.6001955252906495e-07,
204
+ "loss": 3.5524,
205
+ "step": 8000
206
+ },
207
+ {
208
+ "epoch": 0.8384296705464589,
209
+ "grad_norm": 1.0135574340820312,
210
+ "learning_rate": 0.0003517647166225557,
211
+ "loss": 3.5653,
212
+ "step": 8500
213
+ },
214
+ {
215
+ "epoch": 0.8877490629315447,
216
+ "grad_norm": 1.2660466432571411,
217
+ "learning_rate": 0.00020826906098118177,
218
+ "loss": 3.5623,
219
+ "step": 9000
220
+ },
221
+ {
222
+ "epoch": 0.9370684553166305,
223
+ "grad_norm": 1.7765446901321411,
224
+ "learning_rate": 6.18830155324002e-05,
225
+ "loss": 3.5552,
226
+ "step": 9500
227
+ },
228
+ {
229
+ "epoch": 0.9863878477017163,
230
+ "grad_norm": 1.804037094116211,
231
+ "learning_rate": 6.401587861099511e-09,
232
+ "loss": 3.5521,
233
+ "step": 10000
234
+ },
235
+ {
236
+ "epoch": 0.9863878477017163,
237
+ "eval_all_ligands_equal": 0.0,
238
+ "eval_e3_equal": 0.0,
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)": 0.0,
242
+ "eval_e3_heavy_atoms_difference": 28.086433937251435,
243
+ "eval_e3_heavy_atoms_difference_norm": 1.0,
244
+ "eval_e3_tanimoto_similarity": 0.0,
245
+ "eval_e3_valid": 0.0,
246
+ "eval_has_all_attachment_points": 0.0,
247
+ "eval_has_three_substructures": 8.837825894829872e-05,
248
+ "eval_heavy_atoms_difference": 75.67370746796288,
249
+ "eval_heavy_atoms_difference_norm": 1.0,
250
+ "eval_linker_equal": 0.0,
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)": 0.0,
254
+ "eval_linker_heavy_atoms_difference": 16.430402121078213,
255
+ "eval_linker_heavy_atoms_difference_norm": 1.0,
256
+ "eval_linker_tanimoto_similarity": 0.0,
257
+ "eval_linker_valid": 0.0,
258
+ "eval_loss": 3.57191801071167,
259
+ "eval_num_fragments": 1.002032699955811,
260
+ "eval_poi_equal": 0.0,
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)": 0.0,
264
+ "eval_poi_heavy_atoms_difference": 31.15687140963323,
265
+ "eval_poi_heavy_atoms_difference_norm": 1.0,
266
+ "eval_poi_tanimoto_similarity": 0.0,
267
+ "eval_poi_valid": 0.0,
268
+ "eval_reassembly": 0.0,
269
+ "eval_reassembly_nostereo": 0.0,
270
+ "eval_runtime": 5651.5021,
271
+ "eval_samples_per_second": 2.002,
272
+ "eval_steps_per_second": 0.031,
273
+ "eval_tanimoto_similarity": 0.0,
274
+ "eval_valid": 0.0,
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=2-learning_rate=4.1e-04-warmup_ratio=0.050-num_cycles=5",
298
  "trial_params": {