ribesstefano commited on
Commit
46a248f
·
verified ·
1 Parent(s): 48b3d74

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:ae560f0a8af4322d27fb0580c44757e660e906316573b46defc0fb402c0f9311
3
  size 409608164
 
1
  version https://git-lfs.github.com/spec/v1
2
+ oid sha256:1324ec8f5d6e4e9a9fe80a814bfbbd13e58c735c5d112980f622fe71a3f96c79
3
  size 409608164
last-checkpoint/optimizer.pt CHANGED
@@ -1,3 +1,3 @@
1
  version https://git-lfs.github.com/spec/v1
2
- oid sha256:d3b74523819017cbcb7086281f5577045559fa4f75317bbc4dd084f44e2577c9
3
  size 814647162
 
1
  version https://git-lfs.github.com/spec/v1
2
+ oid sha256:24bdb7dbba46835a372b98d2b1932c877a72c1a983d4f5931f0bfdded9cd6ddd
3
  size 814647162
last-checkpoint/rng_state.pth CHANGED
@@ -1,3 +1,3 @@
1
  version https://git-lfs.github.com/spec/v1
2
- oid sha256:237a0ac2efe433e18d94872643e503375cb570a9f13d83482b5b8a5c3ee52245
3
  size 14244
 
1
  version https://git-lfs.github.com/spec/v1
2
+ oid sha256:094ee3ae28cec0dccc6d461773cb7dfb6b60e52c19454ecb72f83418edc2dfe0
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": 0.535483870967742,
3
  "best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_cosine-opt25/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": 0.9248784798939461,
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=11-learning_rate=1.0e-04-warmup_ratio=0.080-num_cycles=3.000",
144
  "trial_params": {
 
1
  {
2
  "best_metric": 0.535483870967742,
3
  "best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_cosine-opt25/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": 0.9248784798939461,
121
  "step": 5000
122
+ },
123
+ {
124
+ "epoch": 0.542513316235944,
125
+ "grad_norm": 0.08020330965518951,
126
+ "learning_rate": 2.397833750035968e-06,
127
+ "loss": 0.0035,
128
+ "step": 5500
129
+ },
130
+ {
131
+ "epoch": 0.5918327086210298,
132
+ "grad_norm": 0.09912285208702087,
133
+ "learning_rate": 3.897396719490167e-05,
134
+ "loss": 0.0037,
135
+ "step": 6000
136
+ },
137
+ {
138
+ "epoch": 0.6411521010061156,
139
+ "grad_norm": 0.16548456251621246,
140
+ "learning_rate": 8.777397133700313e-05,
141
+ "loss": 0.0087,
142
+ "step": 6500
143
+ },
144
+ {
145
+ "epoch": 0.6904714933912014,
146
+ "grad_norm": 0.112161785364151,
147
+ "learning_rate": 0.00010283375410246977,
148
+ "loss": 0.0102,
149
+ "step": 7000
150
+ },
151
+ {
152
+ "epoch": 0.7397908857762873,
153
+ "grad_norm": 0.0908641666173935,
154
+ "learning_rate": 6.996870108781198e-05,
155
+ "loss": 0.0056,
156
+ "step": 7500
157
+ },
158
+ {
159
+ "epoch": 0.7397908857762873,
160
+ "eval_all_ligands_equal": 0.5382235969951392,
161
+ "eval_e3_equal": 0.8042421564295184,
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)": 0.9876270437472382,
165
+ "eval_e3_heavy_atoms_difference": 0.6038886433937252,
166
+ "eval_e3_heavy_atoms_difference_norm": 0.014962345513420862,
167
+ "eval_e3_tanimoto_similarity": 0.0,
168
+ "eval_e3_valid": 0.9876270437472382,
169
+ "eval_has_all_attachment_points": 0.9817940786566505,
170
+ "eval_has_three_substructures": 0.9993813521873619,
171
+ "eval_heavy_atoms_difference": 7.559611135660628,
172
+ "eval_heavy_atoms_difference_norm": 0.09963139598747398,
173
+ "eval_linker_equal": 0.7749005744586832,
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)": 0.9952275740167918,
177
+ "eval_linker_heavy_atoms_difference": 0.36897923110914715,
178
+ "eval_linker_heavy_atoms_difference_norm": 0.0037436124691472453,
179
+ "eval_linker_tanimoto_similarity": 0.0,
180
+ "eval_linker_valid": 0.9952275740167918,
181
+ "eval_loss": 0.2947729527950287,
182
+ "eval_num_fragments": 2.9995581087052585,
183
+ "eval_poi_equal": 0.762439239946973,
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)": 0.9198409191338931,
187
+ "eval_poi_heavy_atoms_difference": 2.2466637207247016,
188
+ "eval_poi_heavy_atoms_difference_norm": 0.07257666865354306,
189
+ "eval_poi_tanimoto_similarity": 0.0,
190
+ "eval_poi_valid": 0.9198409191338931,
191
+ "eval_reassembly": 0.5472381794078657,
192
+ "eval_reassembly_nostereo": 0.5741935483870968,
193
+ "eval_runtime": 1520.344,
194
+ "eval_samples_per_second": 7.442,
195
+ "eval_steps_per_second": 0.116,
196
+ "eval_tanimoto_similarity": 0.0,
197
+ "eval_valid": 0.9066725585505966,
198
+ "step": 7500
199
+ },
200
+ {
201
+ "epoch": 0.789110278161373,
202
+ "grad_norm": 0.06410638242959976,
203
+ "learning_rate": 2.0133980214319274e-05,
204
+ "loss": 0.0028,
205
+ "step": 8000
206
+ },
207
+ {
208
+ "epoch": 0.8384296705464589,
209
+ "grad_norm": 0.08162284642457962,
210
+ "learning_rate": 2.6826984838708546e-07,
211
+ "loss": 0.0019,
212
+ "step": 8500
213
+ },
214
+ {
215
+ "epoch": 0.8877490629315447,
216
+ "grad_norm": 0.06358698010444641,
217
+ "learning_rate": 2.908282537666773e-05,
218
+ "loss": 0.0018,
219
+ "step": 9000
220
+ },
221
+ {
222
+ "epoch": 0.9370684553166305,
223
+ "grad_norm": 0.11251867562532425,
224
+ "learning_rate": 7.943759001734402e-05,
225
+ "loss": 0.0037,
226
+ "step": 9500
227
+ },
228
+ {
229
+ "epoch": 0.9863878477017163,
230
+ "grad_norm": 0.1520913988351822,
231
+ "learning_rate": 0.00010390406291286528,
232
+ "loss": 0.0075,
233
+ "step": 10000
234
+ },
235
+ {
236
+ "epoch": 0.9863878477017163,
237
+ "eval_all_ligands_equal": 0.5102960671674768,
238
+ "eval_e3_equal": 0.801767565178966,
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)": 0.9777286787450287,
242
+ "eval_e3_heavy_atoms_difference": 0.7326557666813964,
243
+ "eval_e3_heavy_atoms_difference_norm": 0.0220690205904578,
244
+ "eval_e3_tanimoto_similarity": 0.0,
245
+ "eval_e3_valid": 0.9777286787450287,
246
+ "eval_has_all_attachment_points": 0.9730446310207689,
247
+ "eval_has_three_substructures": 0.9962881131241714,
248
+ "eval_heavy_atoms_difference": 11.177728678745028,
249
+ "eval_heavy_atoms_difference_norm": 0.14622979212967377,
250
+ "eval_linker_equal": 0.7507733097657976,
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)": 0.9901900132567388,
254
+ "eval_linker_heavy_atoms_difference": 0.6232434821034025,
255
+ "eval_linker_heavy_atoms_difference_norm": 0.0190238629613537,
256
+ "eval_linker_tanimoto_similarity": 0.0,
257
+ "eval_linker_valid": 0.9901900132567388,
258
+ "eval_loss": 0.3088395297527313,
259
+ "eval_num_fragments": 2.9961113566062747,
260
+ "eval_poi_equal": 0.7317719840919134,
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)": 0.8865223155103844,
264
+ "eval_poi_heavy_atoms_difference": 3.5962881131241713,
265
+ "eval_poi_heavy_atoms_difference_norm": 0.11654849204094683,
266
+ "eval_poi_tanimoto_similarity": 0.0,
267
+ "eval_poi_valid": 0.8865223155103844,
268
+ "eval_reassembly": 0.5190455148033584,
269
+ "eval_reassembly_nostereo": 0.5450287229341582,
270
+ "eval_runtime": 1611.8289,
271
+ "eval_samples_per_second": 7.02,
272
+ "eval_steps_per_second": 0.11,
273
+ "eval_tanimoto_similarity": 0.0,
274
+ "eval_valid": 0.8670790985417587,
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=11-learning_rate=1.0e-04-warmup_ratio=0.080-num_cycles=3.000",
298
  "trial_params": {