ribesstefano commited on
Commit
e1bc25f
·
verified ·
1 Parent(s): 53920a7

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 sha256:76ef86f9310260be3a7d83639ac2adb1847e51997c1962cc2287d2846e4acc20
3
  size 409608164
 
1
  version https://git-lfs.github.com/spec/v1
2
+ oid sha256:9b3ae752eaff29a07dcd69aeca785e48335e96c47293914082fd92db11a276f2
3
  size 409608164
last-checkpoint/optimizer.pt CHANGED
@@ -1,3 +1,3 @@
1
  version https://git-lfs.github.com/spec/v1
2
- oid sha256:730d61ea4491cdfa52cf37ff537d4dddbf445b4821beb1b645e49b4019d170c6
3
  size 814647162
 
1
  version https://git-lfs.github.com/spec/v1
2
+ oid sha256:c81cd0a1f8307a156f2a8091638ddd008a9b16d68d8b330c3e3d594bd7d01349
3
  size 814647162
last-checkpoint/rng_state.pth CHANGED
@@ -1,3 +1,3 @@
1
  version https://git-lfs.github.com/spec/v1
2
- oid sha256:9db9fd9e046de6d30a56058133cf9d1aa9b3478eabf403973868620c7435e816
3
  size 14244
 
1
  version https://git-lfs.github.com/spec/v1
2
+ oid sha256:d694c04b22ef1897894efb2eba74399c433b3f0f52ff1b43b1e14d51dd8b8d78
3
  size 14244
last-checkpoint/scheduler.pt CHANGED
@@ -1,3 +1,3 @@
1
  version https://git-lfs.github.com/spec/v1
2
- oid sha256:6bf59fb2d8b8cce1bcc3d0343091997127b852fff1ad02bb5e7a49c66aa5e07b
3
  size 1192
 
1
  version https://git-lfs.github.com/spec/v1
2
+ oid sha256:35e2d676e0035cd07514e337fe9feca0dfdc4e59c46e1ec8d7db2e1bad784372
3
  size 1192
last-checkpoint/trainer_state.json CHANGED
@@ -1,9 +1,9 @@
1
  {
2
- "best_metric": 8.837825894829872e-05,
3
- "best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_reduce-opt25-rand-smiles/trial-number=20-learning_rate=2.5e-06-warmup_ratio=0.010-min_lr=0.000-factor=0.440/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": 0.5842686699072028,
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=20-learning_rate=2.5e-06-warmup_ratio=0.010-min_lr=0.000-factor=0.440",
144
  "trial_params": {
 
1
  {
2
+ "best_metric": 0.001237295625276182,
3
+ "best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_reduce-opt25-rand-smiles/trial-number=20-learning_rate=2.5e-06-warmup_ratio=0.010-min_lr=0.000-factor=0.440/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": 0.5842686699072028,
121
  "step": 5000
122
+ },
123
+ {
124
+ "epoch": 0.542513316235944,
125
+ "grad_norm": 0.8289771676063538,
126
+ "learning_rate": 2.457364779031449e-06,
127
+ "loss": 0.3378,
128
+ "step": 5500
129
+ },
130
+ {
131
+ "epoch": 0.5918327086210298,
132
+ "grad_norm": 0.7003989815711975,
133
+ "learning_rate": 2.457364779031449e-06,
134
+ "loss": 0.3089,
135
+ "step": 6000
136
+ },
137
+ {
138
+ "epoch": 0.6411521010061156,
139
+ "grad_norm": 0.6727702021598816,
140
+ "learning_rate": 2.457364779031449e-06,
141
+ "loss": 0.2842,
142
+ "step": 6500
143
+ },
144
+ {
145
+ "epoch": 0.6904714933912014,
146
+ "grad_norm": 0.7833530306816101,
147
+ "learning_rate": 2.457364779031449e-06,
148
+ "loss": 0.2632,
149
+ "step": 7000
150
+ },
151
+ {
152
+ "epoch": 0.7397908857762873,
153
+ "grad_norm": 0.7773141264915466,
154
+ "learning_rate": 2.457364779031449e-06,
155
+ "loss": 0.2443,
156
+ "step": 7500
157
+ },
158
+ {
159
+ "epoch": 0.7397908857762873,
160
+ "eval_all_ligands_equal": 0.0004418912947414936,
161
+ "eval_e3_equal": 0.17649138311975254,
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)": 0.9934600088378259,
165
+ "eval_e3_heavy_atoms_difference": -1.3375165709235528,
166
+ "eval_e3_heavy_atoms_difference_norm": -0.07457393774938072,
167
+ "eval_e3_tanimoto_similarity": 0.0,
168
+ "eval_e3_valid": 0.9934600088378259,
169
+ "eval_has_all_attachment_points": 0.9241714538223597,
170
+ "eval_has_three_substructures": 0.993813521873619,
171
+ "eval_heavy_atoms_difference": 27.25240830755634,
172
+ "eval_heavy_atoms_difference_norm": 0.34715387927765584,
173
+ "eval_linker_equal": 0.005302695536897923,
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)": 0.988775961113566,
177
+ "eval_linker_heavy_atoms_difference": 5.33866548828988,
178
+ "eval_linker_heavy_atoms_difference_norm": 0.21435829153892216,
179
+ "eval_linker_tanimoto_similarity": 0.0,
180
+ "eval_linker_valid": 0.988775961113566,
181
+ "eval_loss": 0.39472100138664246,
182
+ "eval_num_fragments": 2.996730004418913,
183
+ "eval_poi_equal": 0.1438798055678303,
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)": 0.7116217410517013,
187
+ "eval_poi_heavy_atoms_difference": 10.704551480335837,
188
+ "eval_poi_heavy_atoms_difference_norm": 0.3004134010347085,
189
+ "eval_poi_tanimoto_similarity": 0.0,
190
+ "eval_poi_valid": 0.7116217410517013,
191
+ "eval_reassembly": 0.0004418912947414936,
192
+ "eval_reassembly_nostereo": 0.0005302695536897924,
193
+ "eval_runtime": 1538.6771,
194
+ "eval_samples_per_second": 7.354,
195
+ "eval_steps_per_second": 0.115,
196
+ "eval_tanimoto_similarity": 0.0,
197
+ "eval_valid": 0.7083517454706142,
198
+ "step": 7500
199
+ },
200
+ {
201
+ "epoch": 0.789110278161373,
202
+ "grad_norm": 0.7031557559967041,
203
+ "learning_rate": 2.457364779031449e-06,
204
+ "loss": 0.2289,
205
+ "step": 8000
206
+ },
207
+ {
208
+ "epoch": 0.8384296705464589,
209
+ "grad_norm": 0.9119330048561096,
210
+ "learning_rate": 2.457364779031449e-06,
211
+ "loss": 0.2145,
212
+ "step": 8500
213
+ },
214
+ {
215
+ "epoch": 0.8877490629315447,
216
+ "grad_norm": 0.6348662376403809,
217
+ "learning_rate": 2.457364779031449e-06,
218
+ "loss": 0.2023,
219
+ "step": 9000
220
+ },
221
+ {
222
+ "epoch": 0.9370684553166305,
223
+ "grad_norm": 0.7133551239967346,
224
+ "learning_rate": 2.457364779031449e-06,
225
+ "loss": 0.1907,
226
+ "step": 9500
227
+ },
228
+ {
229
+ "epoch": 0.9863878477017163,
230
+ "grad_norm": 0.6641519069671631,
231
+ "learning_rate": 2.457364779031449e-06,
232
+ "loss": 0.1803,
233
+ "step": 10000
234
+ },
235
+ {
236
+ "epoch": 0.9863878477017163,
237
+ "eval_all_ligands_equal": 0.001237295625276182,
238
+ "eval_e3_equal": 0.24480777728678746,
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)": 0.9961997348652232,
242
+ "eval_e3_heavy_atoms_difference": -1.1589924878479894,
243
+ "eval_e3_heavy_atoms_difference_norm": -0.06403407688635102,
244
+ "eval_e3_tanimoto_similarity": 0.0,
245
+ "eval_e3_valid": 0.9961997348652232,
246
+ "eval_has_all_attachment_points": 0.9451171011931065,
247
+ "eval_has_three_substructures": 0.9966416261599647,
248
+ "eval_heavy_atoms_difference": 19.57870083959346,
249
+ "eval_heavy_atoms_difference_norm": 0.2496389281749851,
250
+ "eval_linker_equal": 0.008484312859036678,
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)": 0.9920459566946531,
254
+ "eval_linker_heavy_atoms_difference": 4.30181175430844,
255
+ "eval_linker_heavy_atoms_difference_norm": 0.15502093327129704,
256
+ "eval_linker_tanimoto_similarity": 0.0,
257
+ "eval_linker_valid": 0.9920459566946531,
258
+ "eval_loss": 0.3611539602279663,
259
+ "eval_num_fragments": 2.997702165267344,
260
+ "eval_poi_equal": 0.25046398585947854,
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)": 0.7995581087052585,
264
+ "eval_poi_heavy_atoms_difference": 7.3194874060981,
265
+ "eval_poi_heavy_atoms_difference_norm": 0.2074616357049555,
266
+ "eval_poi_tanimoto_similarity": 0.0,
267
+ "eval_poi_valid": 0.7995581087052585,
268
+ "eval_reassembly": 0.0013256738842244808,
269
+ "eval_reassembly_nostereo": 0.001855943437914273,
270
+ "eval_runtime": 1533.0092,
271
+ "eval_samples_per_second": 7.381,
272
+ "eval_steps_per_second": 0.115,
273
+ "eval_tanimoto_similarity": 0.0,
274
+ "eval_valid": 0.7964648696420681,
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=20-learning_rate=2.5e-06-warmup_ratio=0.010-min_lr=0.000-factor=0.440",
298
  "trial_params": {