ribesstefano commited on
Commit
2332005
·
verified ·
1 Parent(s): 12049c7

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 sha256:52c68f67a156c4b6328a1db733c8646323562cac197d158692ed5af485b1be65
3
  size 409608164
 
1
  version https://git-lfs.github.com/spec/v1
2
+ oid sha256:4a3cbd53ce94c456027cc0da4a87a11f165e4a8acb5d35ac15eeca2245e82800
3
  size 409608164
last-checkpoint/optimizer.pt CHANGED
@@ -1,3 +1,3 @@
1
  version https://git-lfs.github.com/spec/v1
2
- oid sha256:dc0be0c251415bfc2c44d5d6913c5160be7d34569fc6f937ce67940be0394c0d
3
  size 814647162
 
1
  version https://git-lfs.github.com/spec/v1
2
+ oid sha256:dcb76c45876fe5f8ade84e8472a35b29c5235709366cebbf58a56fbf92309df4
3
  size 814647162
last-checkpoint/rng_state.pth CHANGED
@@ -1,3 +1,3 @@
1
  version https://git-lfs.github.com/spec/v1
2
- oid sha256:4863aade451900f1bfe0ce71323883fceafafc0b86d1937632b5d4e867a7d5a7
3
  size 14244
 
1
  version https://git-lfs.github.com/spec/v1
2
+ oid sha256:37073146a492955bba59d1e2212c6442a68096dde8347109f714d48a67a00608
3
  size 14244
last-checkpoint/scheduler.pt CHANGED
@@ -1,3 +1,3 @@
1
  version https://git-lfs.github.com/spec/v1
2
- oid sha256:4ba0356b80a479f17dfa8c1fc56665b7f10a045f404714fdb1907f8d791a3bf9
3
  size 1192
 
1
  version https://git-lfs.github.com/spec/v1
2
+ oid sha256:7f9f3fef795c3ad28f6fe57023ba43d058ca8e641cb238a1d2460cc48fe649aa
3
  size 1192
last-checkpoint/trainer_state.json CHANGED
@@ -1,9 +1,9 @@
1
  {
2
- "best_metric": 0.5010623229461756,
3
- "best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_reduce-opt25-rand-smiles/checkpoint-5000",
4
- "epoch": 0.49319392385085814,
5
  "eval_steps": 2500,
6
- "global_step": 5000,
7
  "is_hyper_param_search": false,
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": 0.9481232294617564,
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": null,
144
  "trial_params": null
 
1
  {
2
+ "best_metric": 0.5455028328611898,
3
+ "best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_reduce-opt25-rand-smiles/checkpoint-10000",
4
+ "epoch": 0.9863878477017163,
5
  "eval_steps": 2500,
6
+ "global_step": 10000,
7
  "is_hyper_param_search": false,
8
  "is_local_process_zero": true,
9
  "is_world_process_zero": true,
 
119
  "eval_tanimoto_similarity": 0.0,
120
  "eval_valid": 0.9481232294617564,
121
  "step": 5000
122
+ },
123
+ {
124
+ "epoch": 0.542513316235944,
125
+ "grad_norm": 0.16844329237937927,
126
+ "learning_rate": 5e-05,
127
+ "loss": 0.0086,
128
+ "step": 5500
129
+ },
130
+ {
131
+ "epoch": 0.5918327086210298,
132
+ "grad_norm": 0.13382764160633087,
133
+ "learning_rate": 5e-05,
134
+ "loss": 0.008,
135
+ "step": 6000
136
+ },
137
+ {
138
+ "epoch": 0.6411521010061156,
139
+ "grad_norm": 0.10914590954780579,
140
+ "learning_rate": 5e-05,
141
+ "loss": 0.0082,
142
+ "step": 6500
143
+ },
144
+ {
145
+ "epoch": 0.6904714933912014,
146
+ "grad_norm": 0.1176648959517479,
147
+ "learning_rate": 5e-05,
148
+ "loss": 0.0064,
149
+ "step": 7000
150
+ },
151
+ {
152
+ "epoch": 0.7397908857762873,
153
+ "grad_norm": 0.11995041370391846,
154
+ "learning_rate": 5e-05,
155
+ "loss": 0.0058,
156
+ "step": 7500
157
+ },
158
+ {
159
+ "epoch": 0.7397908857762873,
160
+ "eval_all_ligands_equal": 0.5324893767705382,
161
+ "eval_e3_equal": 0.8015226628895185,
162
+ "eval_e3_graph_edit_distance": Infinity,
163
+ "eval_e3_graph_edit_distance_norm": Infinity,
164
+ "eval_e3_has_attachment_point(s)": 0.9835339943342776,
165
+ "eval_e3_heavy_atoms_difference": 0.6172096317280453,
166
+ "eval_e3_heavy_atoms_difference_norm": 0.01718153606779645,
167
+ "eval_e3_tanimoto_similarity": 0.0,
168
+ "eval_e3_valid": 0.9835339943342776,
169
+ "eval_has_all_attachment_points": 0.9898194050991501,
170
+ "eval_has_three_substructures": 0.9992032577903682,
171
+ "eval_heavy_atoms_difference": 4.7888633144475925,
172
+ "eval_heavy_atoms_difference_norm": 0.06261895375354189,
173
+ "eval_linker_equal": 0.7643413597733711,
174
+ "eval_linker_graph_edit_distance": 5.931303116147309e+61,
175
+ "eval_linker_graph_edit_distance_norm": Infinity,
176
+ "eval_linker_has_attachment_point(s)": 0.9940686968838527,
177
+ "eval_linker_heavy_atoms_difference": 0.2994865439093484,
178
+ "eval_linker_heavy_atoms_difference_norm": 0.003906866403538865,
179
+ "eval_linker_tanimoto_similarity": 0.0,
180
+ "eval_linker_valid": 0.9940686968838527,
181
+ "eval_loss": 0.3187354505062103,
182
+ "eval_num_fragments": 2.9999114730878187,
183
+ "eval_poi_equal": 0.7585871104815864,
184
+ "eval_poi_graph_edit_distance": Infinity,
185
+ "eval_poi_graph_edit_distance_norm": Infinity,
186
+ "eval_poi_has_attachment_point(s)": 0.9615793201133145,
187
+ "eval_poi_heavy_atoms_difference": 0.9885800283286119,
188
+ "eval_poi_heavy_atoms_difference_norm": 0.026428449227846533,
189
+ "eval_poi_tanimoto_similarity": 0.0,
190
+ "eval_poi_valid": 0.9615793201133145,
191
+ "eval_reassembly": 0.5401912181303116,
192
+ "eval_reassembly_nostereo": 0.564270538243626,
193
+ "eval_runtime": 2423.1193,
194
+ "eval_samples_per_second": 4.662,
195
+ "eval_steps_per_second": 0.073,
196
+ "eval_tanimoto_similarity": 0.0,
197
+ "eval_valid": 0.9417492917847026,
198
+ "step": 7500
199
+ },
200
+ {
201
+ "epoch": 0.789110278161373,
202
+ "grad_norm": 0.10560354590415955,
203
+ "learning_rate": 5e-05,
204
+ "loss": 0.0054,
205
+ "step": 8000
206
+ },
207
+ {
208
+ "epoch": 0.8384296705464589,
209
+ "grad_norm": 0.10797900706529617,
210
+ "learning_rate": 5e-05,
211
+ "loss": 0.0054,
212
+ "step": 8500
213
+ },
214
+ {
215
+ "epoch": 0.8877490629315447,
216
+ "grad_norm": 0.08978835493326187,
217
+ "learning_rate": 5e-05,
218
+ "loss": 0.0047,
219
+ "step": 9000
220
+ },
221
+ {
222
+ "epoch": 0.9370684553166305,
223
+ "grad_norm": 0.10517807304859161,
224
+ "learning_rate": 5e-05,
225
+ "loss": 0.0043,
226
+ "step": 9500
227
+ },
228
+ {
229
+ "epoch": 0.9863878477017163,
230
+ "grad_norm": 0.08841440826654434,
231
+ "learning_rate": 5e-05,
232
+ "loss": 0.0049,
233
+ "step": 10000
234
+ },
235
+ {
236
+ "epoch": 0.9863878477017163,
237
+ "eval_all_ligands_equal": 0.5455028328611898,
238
+ "eval_e3_equal": 0.8076310198300283,
239
+ "eval_e3_graph_edit_distance": Infinity,
240
+ "eval_e3_graph_edit_distance_norm": Infinity,
241
+ "eval_e3_has_attachment_point(s)": 0.9866324362606232,
242
+ "eval_e3_heavy_atoms_difference": 0.4690155807365439,
243
+ "eval_e3_heavy_atoms_difference_norm": 0.012301846377999403,
244
+ "eval_e3_tanimoto_similarity": 0.0,
245
+ "eval_e3_valid": 0.9866324362606232,
246
+ "eval_has_all_attachment_points": 0.9866324362606232,
247
+ "eval_has_three_substructures": 0.9990262039660056,
248
+ "eval_heavy_atoms_difference": 5.74459985835694,
249
+ "eval_heavy_atoms_difference_norm": 0.07440553604997951,
250
+ "eval_linker_equal": 0.7855878186968839,
251
+ "eval_linker_graph_edit_distance": Infinity,
252
+ "eval_linker_graph_edit_distance_norm": Infinity,
253
+ "eval_linker_has_attachment_point(s)": 0.9952195467422096,
254
+ "eval_linker_heavy_atoms_difference": 0.20015934844192634,
255
+ "eval_linker_heavy_atoms_difference_norm": -0.0013312150850062455,
256
+ "eval_linker_tanimoto_similarity": 0.0,
257
+ "eval_linker_valid": 0.9952195467422096,
258
+ "eval_loss": 0.32511967420578003,
259
+ "eval_num_fragments": 2.999734419263456,
260
+ "eval_poi_equal": 0.7631905099150141,
261
+ "eval_poi_graph_edit_distance": Infinity,
262
+ "eval_poi_graph_edit_distance_norm": Infinity,
263
+ "eval_poi_has_attachment_point(s)": 0.9458215297450425,
264
+ "eval_poi_heavy_atoms_difference": 1.7547804532577904,
265
+ "eval_poi_heavy_atoms_difference_norm": 0.05102178524901975,
266
+ "eval_poi_tanimoto_similarity": 0.0,
267
+ "eval_poi_valid": 0.9458215297450425,
268
+ "eval_reassembly": 0.5547981586402266,
269
+ "eval_reassembly_nostereo": 0.5788774787535411,
270
+ "eval_runtime": 2357.728,
271
+ "eval_samples_per_second": 4.791,
272
+ "eval_steps_per_second": 0.075,
273
+ "eval_tanimoto_similarity": 0.0,
274
+ "eval_valid": 0.9307719546742209,
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": null,
298
  "trial_params": null