ribesstefano commited on
Commit
141301d
·
verified ·
1 Parent(s): 133eaae

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 sha256:27c49c291cc5bc668eaefd667c7a5489f7ec7947ffcb5bf41328ef0f29e70d19
3
  size 409608164
 
1
  version https://git-lfs.github.com/spec/v1
2
+ oid sha256:8c13c01c39666e440188e24c1739ec3a1675fcb597743cbc9ffd8ca8f944a83e
3
  size 409608164
last-checkpoint/optimizer.pt CHANGED
@@ -1,3 +1,3 @@
1
  version https://git-lfs.github.com/spec/v1
2
- oid sha256:fc292a6f249b5bc55817d47b8cdcc963df12ea9e87b121a35f9dd2b4d5ec0fd4
3
  size 814647162
 
1
  version https://git-lfs.github.com/spec/v1
2
+ oid sha256:6c2316716331e7298f49329d3c6a26a0569ede77f26a578d906a2a1cbd6a2375
3
  size 814647162
last-checkpoint/rng_state.pth CHANGED
@@ -1,3 +1,3 @@
1
  version https://git-lfs.github.com/spec/v1
2
- oid sha256:30601a1a451d7e39285941af5bd86e6869f62dfe2eed0251ea3a96f241145dcc
3
  size 14244
 
1
  version https://git-lfs.github.com/spec/v1
2
+ oid sha256:579d5adf9d4f20ef508e49955208505217498071c2fb8d9254c11be579cc291c
3
  size 14244
last-checkpoint/scheduler.pt CHANGED
@@ -1,3 +1,3 @@
1
  version https://git-lfs.github.com/spec/v1
2
- oid sha256:03dbbcdb5e205947327bbaa309e87beb06940f7673f4e0865bfa4e81834bd029
3
  size 1064
 
1
  version https://git-lfs.github.com/spec/v1
2
+ oid sha256:4b7b070ada8df300c245e6daa26454039d86686f1bc260ce873c14c0e22ed613
3
  size 1064
last-checkpoint/trainer_state.json CHANGED
@@ -1,9 +1,9 @@
1
  {
2
- "best_metric": 0.18824569155987628,
3
- "best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_cosine_restarts-opt25/trial-number=17-learning_rate=2.3e-05-warmup_ratio=0.070-num_cycles=6/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": 0.9050817498895272,
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=17-learning_rate=2.3e-05-warmup_ratio=0.070-num_cycles=6",
144
  "trial_params": {
 
1
  {
2
+ "best_metric": 0.4693769332744145,
3
+ "best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_cosine_restarts-opt25/trial-number=17-learning_rate=2.3e-05-warmup_ratio=0.070-num_cycles=6/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": 0.9050817498895272,
121
  "step": 5000
122
+ },
123
+ {
124
+ "epoch": 0.542513316235944,
125
+ "grad_norm": 0.3234905004501343,
126
+ "learning_rate": 1.9206787570322047e-05,
127
+ "loss": 0.046,
128
+ "step": 5500
129
+ },
130
+ {
131
+ "epoch": 0.5918327086210298,
132
+ "grad_norm": 0.2600933909416199,
133
+ "learning_rate": 8.870000645427467e-06,
134
+ "loss": 0.0344,
135
+ "step": 6000
136
+ },
137
+ {
138
+ "epoch": 0.6411521010061156,
139
+ "grad_norm": 0.23982013761997223,
140
+ "learning_rate": 8.313822822439741e-07,
141
+ "loss": 0.0282,
142
+ "step": 6500
143
+ },
144
+ {
145
+ "epoch": 0.6904714933912014,
146
+ "grad_norm": 0.2609094977378845,
147
+ "learning_rate": 2.137011577033572e-05,
148
+ "loss": 0.0283,
149
+ "step": 7000
150
+ },
151
+ {
152
+ "epoch": 0.7397908857762873,
153
+ "grad_norm": 0.22073349356651306,
154
+ "learning_rate": 1.2158535704553633e-05,
155
+ "loss": 0.0236,
156
+ "step": 7500
157
+ },
158
+ {
159
+ "epoch": 0.7397908857762873,
160
+ "eval_all_ligands_equal": 0.38400353513035795,
161
+ "eval_e3_equal": 0.7617322138753867,
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)": 0.9939019001325674,
165
+ "eval_e3_heavy_atoms_difference": 0.27927529827662395,
166
+ "eval_e3_heavy_atoms_difference_norm": 0.0007151575670521906,
167
+ "eval_e3_tanimoto_similarity": 0.0,
168
+ "eval_e3_valid": 0.9939019001325674,
169
+ "eval_has_all_attachment_points": 0.9831197525408749,
170
+ "eval_has_three_substructures": 0.9979673000441891,
171
+ "eval_heavy_atoms_difference": 7.73194874060981,
172
+ "eval_heavy_atoms_difference_norm": 0.10313332504564382,
173
+ "eval_linker_equal": 0.5638532920901458,
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)": 0.9953159522757402,
177
+ "eval_linker_heavy_atoms_difference": 0.5695095006628369,
178
+ "eval_linker_heavy_atoms_difference_norm": 0.005042392788121972,
179
+ "eval_linker_tanimoto_similarity": 0.0,
180
+ "eval_linker_valid": 0.9953159522757402,
181
+ "eval_loss": 0.2872321903705597,
182
+ "eval_num_fragments": 3.001148917366328,
183
+ "eval_poi_equal": 0.6979231109147149,
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)": 0.911533362792753,
187
+ "eval_poi_heavy_atoms_difference": 2.6250110472823684,
188
+ "eval_poi_heavy_atoms_difference_norm": 0.08379373724944911,
189
+ "eval_poi_tanimoto_similarity": 0.0,
190
+ "eval_poi_valid": 0.911533362792753,
191
+ "eval_reassembly": 0.3897481219619974,
192
+ "eval_reassembly_nostereo": 0.41555457357490055,
193
+ "eval_runtime": 1517.5446,
194
+ "eval_samples_per_second": 7.456,
195
+ "eval_steps_per_second": 0.117,
196
+ "eval_tanimoto_similarity": 0.0,
197
+ "eval_valid": 0.9062306672558551,
198
+ "step": 7500
199
+ },
200
+ {
201
+ "epoch": 0.789110278161373,
202
+ "grad_norm": 0.26592886447906494,
203
+ "learning_rate": 2.483129049056858e-06,
204
+ "loss": 0.0188,
205
+ "step": 8000
206
+ },
207
+ {
208
+ "epoch": 0.8384296705464589,
209
+ "grad_norm": 0.24544061720371246,
210
+ "learning_rate": 2.2742436579558516e-05,
211
+ "loss": 0.0182,
212
+ "step": 8500
213
+ },
214
+ {
215
+ "epoch": 0.8877490629315447,
216
+ "grad_norm": 0.28115570545196533,
217
+ "learning_rate": 1.540233080644256e-05,
218
+ "loss": 0.0176,
219
+ "step": 9000
220
+ },
221
+ {
222
+ "epoch": 0.9370684553166305,
223
+ "grad_norm": 0.18894816935062408,
224
+ "learning_rate": 4.873979764001823e-06,
225
+ "loss": 0.0136,
226
+ "step": 9500
227
+ },
228
+ {
229
+ "epoch": 0.9863878477017163,
230
+ "grad_norm": 0.1895386427640915,
231
+ "learning_rate": 0.0,
232
+ "loss": 0.0117,
233
+ "step": 10000
234
+ },
235
+ {
236
+ "epoch": 0.9863878477017163,
237
+ "eval_all_ligands_equal": 0.4693769332744145,
238
+ "eval_e3_equal": 0.7873619089703933,
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)": 0.9937251436146708,
242
+ "eval_e3_heavy_atoms_difference": 0.17021652673442333,
243
+ "eval_e3_heavy_atoms_difference_norm": -0.0029225608928936555,
244
+ "eval_e3_tanimoto_similarity": 0.0,
245
+ "eval_e3_valid": 0.9937251436146708,
246
+ "eval_has_all_attachment_points": 0.9855943437914273,
247
+ "eval_has_three_substructures": 0.9990278391515687,
248
+ "eval_heavy_atoms_difference": 7.027308882015024,
249
+ "eval_heavy_atoms_difference_norm": 0.09441348364885087,
250
+ "eval_linker_equal": 0.6623950508174989,
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)": 0.9961113566062748,
254
+ "eval_linker_heavy_atoms_difference": 0.4987185152452497,
255
+ "eval_linker_heavy_atoms_difference_norm": 0.00498684362683764,
256
+ "eval_linker_tanimoto_similarity": 0.0,
257
+ "eval_linker_valid": 0.9961113566062748,
258
+ "eval_loss": 0.2913830280303955,
259
+ "eval_num_fragments": 3.0000883782589485,
260
+ "eval_poi_equal": 0.7327441449403447,
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)": 0.9178965974370304,
264
+ "eval_poi_heavy_atoms_difference": 2.328767123287671,
265
+ "eval_poi_heavy_atoms_difference_norm": 0.07470090895462175,
266
+ "eval_poi_tanimoto_similarity": 0.0,
267
+ "eval_poi_valid": 0.9178965974370304,
268
+ "eval_reassembly": 0.4764471939902784,
269
+ "eval_reassembly_nostereo": 0.5030490499337164,
270
+ "eval_runtime": 1495.0802,
271
+ "eval_samples_per_second": 7.568,
272
+ "eval_steps_per_second": 0.118,
273
+ "eval_tanimoto_similarity": 0.0,
274
+ "eval_valid": 0.9112682280159081,
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=17-learning_rate=2.3e-05-warmup_ratio=0.070-num_cycles=6",
298
  "trial_params": {