ribesstefano commited on
Commit
93b5d2d
·
verified ·
1 Parent(s): 7187552

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 sha256:311f912b9bd7b331acb94ec0276a7a63cd4d16b3c1becbaa41dfdbc295cf7436
3
  size 409608164
 
1
  version https://git-lfs.github.com/spec/v1
2
+ oid sha256:79fc0c976a52b4d035d62e321fcc6810b9be45416051054697ff1ef595b5d7bd
3
  size 409608164
last-checkpoint/optimizer.pt CHANGED
@@ -1,3 +1,3 @@
1
  version https://git-lfs.github.com/spec/v1
2
- oid sha256:b5d4e168229455fa1daca2b5ed7ff094747a72c1698e71028015636f14580223
3
  size 814647162
 
1
  version https://git-lfs.github.com/spec/v1
2
+ oid sha256:ea6e75d178075cad121b58972b5e1c177a29b64527250e2698d782c2caeb622a
3
  size 814647162
last-checkpoint/rng_state.pth CHANGED
@@ -1,3 +1,3 @@
1
  version https://git-lfs.github.com/spec/v1
2
- oid sha256:86ceb1d3d579e0db323f0d2bbf8f1828aed0467997b1b494ec03026c34a10508
3
  size 14244
 
1
  version https://git-lfs.github.com/spec/v1
2
+ oid sha256:3f3b19699ff70854e5b91e5083739cc00e14b863fd7331afcf19f6956b68c760
3
  size 14244
last-checkpoint/scheduler.pt CHANGED
@@ -1,3 +1,3 @@
1
  version https://git-lfs.github.com/spec/v1
2
- oid sha256:38a7bd14f8b8d9e4d201cd3bf5e6023863e154cc36dcada795ee0cf1077fdf97
3
  size 1064
 
1
  version https://git-lfs.github.com/spec/v1
2
+ oid sha256:3b2e2f4a4d698b32d29e4f198023bd7f534f0e63616c12fe3bd5d6eef023d892
3
  size 1064
last-checkpoint/trainer_state.json CHANGED
@@ -1,9 +1,9 @@
1
  {
2
- "best_metric": 0.01034025629695095,
3
- "best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_cosine-opt25/trial-number=0-learning_rate=1.3e-05-warmup_ratio=0.100-num_cycles=7.500/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": 0.8556783031374282,
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=0-learning_rate=1.3e-05-warmup_ratio=0.100-num_cycles=7.500",
144
  "trial_params": {
 
1
  {
2
+ "best_metric": 0.21599646486964208,
3
+ "best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_cosine-opt25/trial-number=0-learning_rate=1.3e-05-warmup_ratio=0.100-num_cycles=7.500/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": 0.8556783031374282,
121
  "step": 5000
122
+ },
123
+ {
124
+ "epoch": 0.542513316235944,
125
+ "grad_norm": 0.450788676738739,
126
+ "learning_rate": 1.1237446278275383e-05,
127
+ "loss": 0.1188,
128
+ "step": 5500
129
+ },
130
+ {
131
+ "epoch": 0.5918327086210298,
132
+ "grad_norm": 0.3590855002403259,
133
+ "learning_rate": 5.625686628642194e-06,
134
+ "loss": 0.1036,
135
+ "step": 6000
136
+ },
137
+ {
138
+ "epoch": 0.6411521010061156,
139
+ "grad_norm": 0.3720811903476715,
140
+ "learning_rate": 3.7307809795190627e-06,
141
+ "loss": 0.0895,
142
+ "step": 6500
143
+ },
144
+ {
145
+ "epoch": 0.6904714933912014,
146
+ "grad_norm": 0.3603754937648773,
147
+ "learning_rate": 1.2452489342403467e-05,
148
+ "loss": 0.0845,
149
+ "step": 7000
150
+ },
151
+ {
152
+ "epoch": 0.7397908857762873,
153
+ "grad_norm": 0.36783722043037415,
154
+ "learning_rate": 3.319116134821198e-08,
155
+ "loss": 0.0703,
156
+ "step": 7500
157
+ },
158
+ {
159
+ "epoch": 0.7397908857762873,
160
+ "eval_all_ligands_equal": 0.08784798939460893,
161
+ "eval_e3_equal": 0.6030048608042422,
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)": 0.9977905435262925,
165
+ "eval_e3_heavy_atoms_difference": -0.48855501546619534,
166
+ "eval_e3_heavy_atoms_difference_norm": -0.03403781512694932,
167
+ "eval_e3_tanimoto_similarity": 0.0,
168
+ "eval_e3_valid": 0.9977905435262925,
169
+ "eval_has_all_attachment_points": 0.980468404772426,
170
+ "eval_has_three_substructures": 0.9989394608926204,
171
+ "eval_heavy_atoms_difference": 8.604949182501105,
172
+ "eval_heavy_atoms_difference_norm": 0.11393370060428205,
173
+ "eval_linker_equal": 0.15740167918692002,
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)": 0.9966416261599647,
177
+ "eval_linker_heavy_atoms_difference": 1.3753424657534246,
178
+ "eval_linker_heavy_atoms_difference_norm": 0.028364947308648997,
179
+ "eval_linker_tanimoto_similarity": 0.0,
180
+ "eval_linker_valid": 0.9966416261599647,
181
+ "eval_loss": 0.30729973316192627,
182
+ "eval_num_fragments": 2.99946973044631,
183
+ "eval_poi_equal": 0.583738400353513,
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)": 0.9022536456031817,
187
+ "eval_poi_heavy_atoms_difference": 2.9832081307998233,
188
+ "eval_poi_heavy_atoms_difference_norm": 0.09467243955867818,
189
+ "eval_poi_tanimoto_similarity": 0.0,
190
+ "eval_poi_valid": 0.9022536456031817,
191
+ "eval_reassembly": 0.08988068935041979,
192
+ "eval_reassembly_nostereo": 0.10543526292532038,
193
+ "eval_runtime": 1567.0877,
194
+ "eval_samples_per_second": 7.22,
195
+ "eval_steps_per_second": 0.113,
196
+ "eval_tanimoto_similarity": 0.0,
197
+ "eval_valid": 0.899425541316836,
198
+ "step": 7500
199
+ },
200
+ {
201
+ "epoch": 0.789110278161373,
202
+ "grad_norm": 0.3629905879497528,
203
+ "learning_rate": 1.1694228723322586e-05,
204
+ "loss": 0.0661,
205
+ "step": 8000
206
+ },
207
+ {
208
+ "epoch": 0.8384296705464589,
209
+ "grad_norm": 0.29829272627830505,
210
+ "learning_rate": 4.975250136973397e-06,
211
+ "loss": 0.0589,
212
+ "step": 8500
213
+ },
214
+ {
215
+ "epoch": 0.8877490629315447,
216
+ "grad_norm": 0.3572481870651245,
217
+ "learning_rate": 4.341505051882401e-06,
218
+ "loss": 0.0509,
219
+ "step": 9000
220
+ },
221
+ {
222
+ "epoch": 0.9370684553166305,
223
+ "grad_norm": 0.35196781158447266,
224
+ "learning_rate": 1.2100595958768545e-05,
225
+ "loss": 0.0494,
226
+ "step": 9500
227
+ },
228
+ {
229
+ "epoch": 0.9863878477017163,
230
+ "grad_norm": 0.3531056046485901,
231
+ "learning_rate": 0.0,
232
+ "loss": 0.0421,
233
+ "step": 10000
234
+ },
235
+ {
236
+ "epoch": 0.9863878477017163,
237
+ "eval_all_ligands_equal": 0.21599646486964208,
238
+ "eval_e3_equal": 0.6945647370746796,
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)": 0.9948740609809986,
242
+ "eval_e3_heavy_atoms_difference": -0.22342023862129917,
243
+ "eval_e3_heavy_atoms_difference_norm": -0.021405765345262846,
244
+ "eval_e3_tanimoto_similarity": 0.0,
245
+ "eval_e3_valid": 0.9948740609809986,
246
+ "eval_has_all_attachment_points": 0.9802916482545294,
247
+ "eval_has_three_substructures": 0.9986743261157756,
248
+ "eval_heavy_atoms_difference": 7.292266902342024,
249
+ "eval_heavy_atoms_difference_norm": 0.0977349900472062,
250
+ "eval_linker_equal": 0.3343349536014141,
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)": 0.9961997348652232,
254
+ "eval_linker_heavy_atoms_difference": 0.8371188687582855,
255
+ "eval_linker_heavy_atoms_difference_norm": 0.011876128156630182,
256
+ "eval_linker_tanimoto_similarity": 0.0,
257
+ "eval_linker_valid": 0.9961997348652232,
258
+ "eval_loss": 0.2998192608356476,
259
+ "eval_num_fragments": 3.000265134776845,
260
+ "eval_poi_equal": 0.6514361467079098,
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)": 0.9148033583738401,
264
+ "eval_poi_heavy_atoms_difference": 2.523376049491825,
265
+ "eval_poi_heavy_atoms_difference_norm": 0.08047266034814943,
266
+ "eval_poi_tanimoto_similarity": 0.0,
267
+ "eval_poi_valid": 0.9148033583738401,
268
+ "eval_reassembly": 0.2201502430402121,
269
+ "eval_reassembly_nostereo": 0.2419796730004419,
270
+ "eval_runtime": 1501.9039,
271
+ "eval_samples_per_second": 7.534,
272
+ "eval_steps_per_second": 0.118,
273
+ "eval_tanimoto_similarity": 0.0,
274
+ "eval_valid": 0.9097657976137871,
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=0-learning_rate=1.3e-05-warmup_ratio=0.100-num_cycles=7.500",
298
  "trial_params": {