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+ {
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1
+ Some weights of the model checkpoint at data/saved_models/our_90epochs_saved_model were not used when initializing RobertaForSelfiesClassification: ['lm_head.dense.weight', 'lm_head.layer_norm.weight', 'lm_head.layer_norm.bias', 'lm_head.bias', 'lm_head.dense.bias']
2
+ - This IS expected if you are initializing RobertaForSelfiesClassification from the checkpoint of a model trained on another task or with another architecture (e.g. initializing a BertForSequenceClassification model from a BertForPreTraining model).
3
+ - This IS NOT expected if you are initializing RobertaForSelfiesClassification from the checkpoint of a model that you expect to be exactly identical (initializing a BertForSequenceClassification model from a BertForSequenceClassification model).
4
+ Some weights of RobertaForSelfiesClassification were not initialized from the model checkpoint at data/saved_models/our_90epochs_saved_model and are newly initialized: ['classifier.dense.weight', 'classifier.dense.bias', 'classifier.out_proj.weight', 'classifier.out_proj.bias', 'roberta.pooler.dense.bias', 'roberta.pooler.dense.weight']
5
+ You should probably TRAIN this model on a down-stream task to be able to use it for predictions and inference.
6
+ Not using a scaler.
7
+ ***** Running training *****
8
+ Num examples = 511
9
+ Num Epochs = 50
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+ Instantaneous batch size per device = 8
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+ Total train batch size (w. parallel, distributed & accumulation) = 8
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+ Gradient Accumulation steps = 1
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+ Total optimization steps = 3200
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+ ***** Running Evaluation *****
15
+ Num examples = 64
16
+ Batch size = 8
17
+ {'eval_loss': 30.29538917541504, 'eval_mse': 30.29538917541504, 'eval_rmse': 5.504124641418457, 'eval_mae': 3.445791244506836, 'eval_runtime': 0.1613, 'eval_samples_per_second': 396.717, 'eval_steps_per_second': 49.59, 'epoch': 1.0}
18
+ Saving model checkpoint to our_freesolv_model/checkpoint-64
19
+ Configuration saved in our_freesolv_model/checkpoint-64/config.json
20
+ Model weights saved in our_freesolv_model/checkpoint-64/pytorch_model.bin
21
+ ***** Running Evaluation *****
22
+ Num examples = 64
23
+ Batch size = 8
24
+ {'eval_loss': 22.2762508392334, 'eval_mse': 22.276248931884766, 'eval_rmse': 4.7197723388671875, 'eval_mae': 2.9041895866394043, 'eval_runtime': 0.1462, 'eval_samples_per_second': 437.674, 'eval_steps_per_second': 54.709, 'epoch': 2.0}
25
+ Saving model checkpoint to our_freesolv_model/checkpoint-128
26
+ Configuration saved in our_freesolv_model/checkpoint-128/config.json
27
+ Model weights saved in our_freesolv_model/checkpoint-128/pytorch_model.bin
28
+ Deleting older checkpoint [our_freesolv_model/checkpoint-64] due to args.save_total_limit
29
+ ***** Running Evaluation *****
30
+ Num examples = 64
31
+ Batch size = 8
32
+ {'eval_loss': 19.444108963012695, 'eval_mse': 19.444108963012695, 'eval_rmse': 4.409547328948975, 'eval_mae': 2.726284980773926, 'eval_runtime': 0.2087, 'eval_samples_per_second': 306.646, 'eval_steps_per_second': 38.331, 'epoch': 3.0}
33
+ Saving model checkpoint to our_freesolv_model/checkpoint-192
34
+ Configuration saved in our_freesolv_model/checkpoint-192/config.json
35
+ Model weights saved in our_freesolv_model/checkpoint-192/pytorch_model.bin
36
+ Deleting older checkpoint [our_freesolv_model/checkpoint-128] due to args.save_total_limit
37
+ ***** Running Evaluation *****
38
+ Num examples = 64
39
+ Batch size = 8
40
+ {'eval_loss': 17.12045669555664, 'eval_mse': 17.12045669555664, 'eval_rmse': 4.1376872062683105, 'eval_mae': 2.5535168647766113, 'eval_runtime': 0.3272, 'eval_samples_per_second': 195.59, 'eval_steps_per_second': 24.449, 'epoch': 4.0}
41
+ Saving model checkpoint to our_freesolv_model/checkpoint-256
42
+ Configuration saved in our_freesolv_model/checkpoint-256/config.json
43
+ Model weights saved in our_freesolv_model/checkpoint-256/pytorch_model.bin
44
+ Deleting older checkpoint [our_freesolv_model/checkpoint-192] due to args.save_total_limit
45
+ ***** Running Evaluation *****
46
+ Num examples = 64
47
+ Batch size = 8
48
+ {'eval_loss': 16.316720962524414, 'eval_mse': 16.316720962524414, 'eval_rmse': 4.039396286010742, 'eval_mae': 2.692227840423584, 'eval_runtime': 0.4287, 'eval_samples_per_second': 149.284, 'eval_steps_per_second': 18.661, 'epoch': 5.0}
49
+ Saving model checkpoint to our_freesolv_model/checkpoint-320
50
+ Configuration saved in our_freesolv_model/checkpoint-320/config.json
51
+ Model weights saved in our_freesolv_model/checkpoint-320/pytorch_model.bin
52
+ Deleting older checkpoint [our_freesolv_model/checkpoint-256] due to args.save_total_limit
53
+ ***** Running Evaluation *****
54
+ Num examples = 64
55
+ Batch size = 8
56
+ {'eval_loss': 15.293220520019531, 'eval_mse': 15.293218612670898, 'eval_rmse': 3.9106545448303223, 'eval_mae': 2.601778268814087, 'eval_runtime': 0.2956, 'eval_samples_per_second': 216.483, 'eval_steps_per_second': 27.06, 'epoch': 6.0}
57
+ Saving model checkpoint to our_freesolv_model/checkpoint-384
58
+ Configuration saved in our_freesolv_model/checkpoint-384/config.json
59
+ Model weights saved in our_freesolv_model/checkpoint-384/pytorch_model.bin
60
+ Deleting older checkpoint [our_freesolv_model/checkpoint-320] due to args.save_total_limit
61
+ ***** Running Evaluation *****
62
+ Num examples = 64
63
+ Batch size = 8
64
+ {'eval_loss': 14.56900691986084, 'eval_mse': 14.569008827209473, 'eval_rmse': 3.816937208175659, 'eval_mae': 2.5558180809020996, 'eval_runtime': 0.4164, 'eval_samples_per_second': 153.681, 'eval_steps_per_second': 19.21, 'epoch': 7.0}
65
+ Saving model checkpoint to our_freesolv_model/checkpoint-448
66
+ Configuration saved in our_freesolv_model/checkpoint-448/config.json
67
+ Model weights saved in our_freesolv_model/checkpoint-448/pytorch_model.bin
68
+ Deleting older checkpoint [our_freesolv_model/checkpoint-384] due to args.save_total_limit
69
+ {'loss': 3.9689, 'learning_rate': 8.4375e-06, 'epoch': 7.81}
70
+ ***** Running Evaluation *****
71
+ Num examples = 64
72
+ Batch size = 8
73
+ {'eval_loss': 13.64460277557373, 'eval_mse': 13.64460277557373, 'eval_rmse': 3.6938600540161133, 'eval_mae': 2.39548397064209, 'eval_runtime': 0.4311, 'eval_samples_per_second': 148.456, 'eval_steps_per_second': 18.557, 'epoch': 8.0}
74
+ Saving model checkpoint to our_freesolv_model/checkpoint-512
75
+ Configuration saved in our_freesolv_model/checkpoint-512/config.json
76
+ Model weights saved in our_freesolv_model/checkpoint-512/pytorch_model.bin
77
+ Deleting older checkpoint [our_freesolv_model/checkpoint-448] due to args.save_total_limit
78
+ ***** Running Evaluation *****
79
+ Num examples = 64
80
+ Batch size = 8
81
+ {'eval_loss': 13.105853080749512, 'eval_mse': 13.105853080749512, 'eval_rmse': 3.6202006340026855, 'eval_mae': 2.4013423919677734, 'eval_runtime': 0.4297, 'eval_samples_per_second': 148.951, 'eval_steps_per_second': 18.619, 'epoch': 9.0}
82
+ Saving model checkpoint to our_freesolv_model/checkpoint-576
83
+ Configuration saved in our_freesolv_model/checkpoint-576/config.json
84
+ Model weights saved in our_freesolv_model/checkpoint-576/pytorch_model.bin
85
+ Deleting older checkpoint [our_freesolv_model/checkpoint-512] due to args.save_total_limit
86
+ ***** Running Evaluation *****
87
+ Num examples = 64
88
+ Batch size = 8
89
+ {'eval_loss': 13.048660278320312, 'eval_mse': 13.048660278320312, 'eval_rmse': 3.612293004989624, 'eval_mae': 2.3826305866241455, 'eval_runtime': 0.2978, 'eval_samples_per_second': 214.88, 'eval_steps_per_second': 26.86, 'epoch': 10.0}
90
+ Saving model checkpoint to our_freesolv_model/checkpoint-640
91
+ Configuration saved in our_freesolv_model/checkpoint-640/config.json
92
+ Model weights saved in our_freesolv_model/checkpoint-640/pytorch_model.bin
93
+ Deleting older checkpoint [our_freesolv_model/checkpoint-576] due to args.save_total_limit
94
+ ***** Running Evaluation *****
95
+ Num examples = 64
96
+ Batch size = 8
97
+ {'eval_loss': 12.558533668518066, 'eval_mse': 12.55853271484375, 'eval_rmse': 3.54380202293396, 'eval_mae': 2.3683643341064453, 'eval_runtime': 0.4369, 'eval_samples_per_second': 146.483, 'eval_steps_per_second': 18.31, 'epoch': 11.0}
98
+ Saving model checkpoint to our_freesolv_model/checkpoint-704
99
+ Configuration saved in our_freesolv_model/checkpoint-704/config.json
100
+ Model weights saved in our_freesolv_model/checkpoint-704/pytorch_model.bin
101
+ Deleting older checkpoint [our_freesolv_model/checkpoint-640] due to args.save_total_limit
102
+ ***** Running Evaluation *****
103
+ Num examples = 64
104
+ Batch size = 8
105
+ {'eval_loss': 12.03190803527832, 'eval_mse': 12.03190803527832, 'eval_rmse': 3.4687039852142334, 'eval_mae': 2.2633650302886963, 'eval_runtime': 0.4152, 'eval_samples_per_second': 154.131, 'eval_steps_per_second': 19.266, 'epoch': 12.0}
106
+ Saving model checkpoint to our_freesolv_model/checkpoint-768
107
+ Configuration saved in our_freesolv_model/checkpoint-768/config.json
108
+ Model weights saved in our_freesolv_model/checkpoint-768/pytorch_model.bin
109
+ Deleting older checkpoint [our_freesolv_model/checkpoint-704] due to args.save_total_limit
110
+ ***** Running Evaluation *****
111
+ Num examples = 64
112
+ Batch size = 8
113
+ {'eval_loss': 12.05549144744873, 'eval_mse': 12.05549144744873, 'eval_rmse': 3.472101926803589, 'eval_mae': 2.288928508758545, 'eval_runtime': 0.4311, 'eval_samples_per_second': 148.454, 'eval_steps_per_second': 18.557, 'epoch': 13.0}
114
+ Saving model checkpoint to our_freesolv_model/checkpoint-832
115
+ Configuration saved in our_freesolv_model/checkpoint-832/config.json
116
+ Model weights saved in our_freesolv_model/checkpoint-832/pytorch_model.bin
117
+ Deleting older checkpoint [our_freesolv_model/checkpoint-768] due to args.save_total_limit
118
+ ***** Running Evaluation *****
119
+ Num examples = 64
120
+ Batch size = 8
121
+ {'eval_loss': 11.724568367004395, 'eval_mse': 11.724568367004395, 'eval_rmse': 3.4241156578063965, 'eval_mae': 2.2129979133605957, 'eval_runtime': 0.4413, 'eval_samples_per_second': 145.038, 'eval_steps_per_second': 18.13, 'epoch': 14.0}
122
+ Saving model checkpoint to our_freesolv_model/checkpoint-896
123
+ Configuration saved in our_freesolv_model/checkpoint-896/config.json
124
+ Model weights saved in our_freesolv_model/checkpoint-896/pytorch_model.bin
125
+ Deleting older checkpoint [our_freesolv_model/checkpoint-832] due to args.save_total_limit
126
+ ***** Running Evaluation *****
127
+ Num examples = 64
128
+ Batch size = 8
129
+ {'eval_loss': 11.610068321228027, 'eval_mse': 11.610069274902344, 'eval_rmse': 3.4073550701141357, 'eval_mae': 2.238194227218628, 'eval_runtime': 0.41, 'eval_samples_per_second': 156.087, 'eval_steps_per_second': 19.511, 'epoch': 15.0}
130
+ Saving model checkpoint to our_freesolv_model/checkpoint-960
131
+ Configuration saved in our_freesolv_model/checkpoint-960/config.json
132
+ Model weights saved in our_freesolv_model/checkpoint-960/pytorch_model.bin
133
+ Deleting older checkpoint [our_freesolv_model/checkpoint-896] due to args.save_total_limit
134
+ {'loss': 0.8847, 'learning_rate': 6.875e-06, 'epoch': 15.62}
135
+ ***** Running Evaluation *****
136
+ Num examples = 64
137
+ Batch size = 8
138
+ {'eval_loss': 11.409879684448242, 'eval_mse': 11.40987777709961, 'eval_rmse': 3.3778510093688965, 'eval_mae': 2.171018123626709, 'eval_runtime': 0.4279, 'eval_samples_per_second': 149.579, 'eval_steps_per_second': 18.697, 'epoch': 16.0}
139
+ Saving model checkpoint to our_freesolv_model/checkpoint-1024
140
+ Configuration saved in our_freesolv_model/checkpoint-1024/config.json
141
+ Model weights saved in our_freesolv_model/checkpoint-1024/pytorch_model.bin
142
+ Deleting older checkpoint [our_freesolv_model/checkpoint-960] due to args.save_total_limit
143
+ ***** Running Evaluation *****
144
+ Num examples = 64
145
+ Batch size = 8
146
+ {'eval_loss': 11.323513984680176, 'eval_mse': 11.323514938354492, 'eval_rmse': 3.3650431632995605, 'eval_mae': 2.1948208808898926, 'eval_runtime': 0.4359, 'eval_samples_per_second': 146.809, 'eval_steps_per_second': 18.351, 'epoch': 17.0}
147
+ Saving model checkpoint to our_freesolv_model/checkpoint-1088
148
+ Configuration saved in our_freesolv_model/checkpoint-1088/config.json
149
+ Model weights saved in our_freesolv_model/checkpoint-1088/pytorch_model.bin
150
+ Deleting older checkpoint [our_freesolv_model/checkpoint-1024] due to args.save_total_limit
151
+ ***** Running Evaluation *****
152
+ Num examples = 64
153
+ Batch size = 8
154
+ {'eval_loss': 10.922426223754883, 'eval_mse': 10.9224271774292, 'eval_rmse': 3.3049094676971436, 'eval_mae': 2.1065478324890137, 'eval_runtime': 0.4318, 'eval_samples_per_second': 148.218, 'eval_steps_per_second': 18.527, 'epoch': 18.0}
155
+ Saving model checkpoint to our_freesolv_model/checkpoint-1152
156
+ Configuration saved in our_freesolv_model/checkpoint-1152/config.json
157
+ Model weights saved in our_freesolv_model/checkpoint-1152/pytorch_model.bin
158
+ Deleting older checkpoint [our_freesolv_model/checkpoint-1088] due to args.save_total_limit
159
+ ***** Running Evaluation *****
160
+ Num examples = 64
161
+ Batch size = 8
162
+ {'eval_loss': 10.802040100097656, 'eval_mse': 10.80203914642334, 'eval_rmse': 3.2866456508636475, 'eval_mae': 2.1256909370422363, 'eval_runtime': 0.2822, 'eval_samples_per_second': 226.81, 'eval_steps_per_second': 28.351, 'epoch': 19.0}
163
+ Saving model checkpoint to our_freesolv_model/checkpoint-1216
164
+ Configuration saved in our_freesolv_model/checkpoint-1216/config.json
165
+ Model weights saved in our_freesolv_model/checkpoint-1216/pytorch_model.bin
166
+ Deleting older checkpoint [our_freesolv_model/checkpoint-1152] due to args.save_total_limit
167
+ ***** Running Evaluation *****
168
+ Num examples = 64
169
+ Batch size = 8
170
+ {'eval_loss': 10.668560981750488, 'eval_mse': 10.668560981750488, 'eval_rmse': 3.2662763595581055, 'eval_mae': 2.102822780609131, 'eval_runtime': 0.4297, 'eval_samples_per_second': 148.924, 'eval_steps_per_second': 18.616, 'epoch': 20.0}
171
+ Saving model checkpoint to our_freesolv_model/checkpoint-1280
172
+ Configuration saved in our_freesolv_model/checkpoint-1280/config.json
173
+ Model weights saved in our_freesolv_model/checkpoint-1280/pytorch_model.bin
174
+ Deleting older checkpoint [our_freesolv_model/checkpoint-1216] due to args.save_total_limit
175
+ ***** Running Evaluation *****
176
+ Num examples = 64
177
+ Batch size = 8
178
+ {'eval_loss': 10.928054809570312, 'eval_mse': 10.928054809570312, 'eval_rmse': 3.3057608604431152, 'eval_mae': 2.201329231262207, 'eval_runtime': 0.4133, 'eval_samples_per_second': 154.835, 'eval_steps_per_second': 19.354, 'epoch': 21.0}
179
+ Saving model checkpoint to our_freesolv_model/checkpoint-1344
180
+ Configuration saved in our_freesolv_model/checkpoint-1344/config.json
181
+ Model weights saved in our_freesolv_model/checkpoint-1344/pytorch_model.bin
182
+ Deleting older checkpoint [our_freesolv_model/checkpoint-1280] due to args.save_total_limit
183
+ ***** Running Evaluation *****
184
+ Num examples = 64
185
+ Batch size = 8
186
+ {'eval_loss': 10.920714378356934, 'eval_mse': 10.920713424682617, 'eval_rmse': 3.30465030670166, 'eval_mae': 2.1609740257263184, 'eval_runtime': 0.4362, 'eval_samples_per_second': 146.723, 'eval_steps_per_second': 18.34, 'epoch': 22.0}
187
+ Saving model checkpoint to our_freesolv_model/checkpoint-1408
188
+ Configuration saved in our_freesolv_model/checkpoint-1408/config.json
189
+ Model weights saved in our_freesolv_model/checkpoint-1408/pytorch_model.bin
190
+ Deleting older checkpoint [our_freesolv_model/checkpoint-1344] due to args.save_total_limit
191
+ ***** Running Evaluation *****
192
+ Num examples = 64
193
+ Batch size = 8
194
+ {'eval_loss': 10.914674758911133, 'eval_mse': 10.914674758911133, 'eval_rmse': 3.303736448287964, 'eval_mae': 2.1464970111846924, 'eval_runtime': 0.3154, 'eval_samples_per_second': 202.948, 'eval_steps_per_second': 25.369, 'epoch': 23.0}
195
+ Saving model checkpoint to our_freesolv_model/checkpoint-1472
196
+ Configuration saved in our_freesolv_model/checkpoint-1472/config.json
197
+ Model weights saved in our_freesolv_model/checkpoint-1472/pytorch_model.bin
198
+ Deleting older checkpoint [our_freesolv_model/checkpoint-1408] due to args.save_total_limit
199
+ {'loss': 0.6489, 'learning_rate': 5.3125e-06, 'epoch': 23.44}
200
+ ***** Running Evaluation *****
201
+ Num examples = 64
202
+ Batch size = 8
203
+ {'eval_loss': 10.826024055480957, 'eval_mse': 10.826024055480957, 'eval_rmse': 3.290292501449585, 'eval_mae': 2.166719436645508, 'eval_runtime': 0.4282, 'eval_samples_per_second': 149.463, 'eval_steps_per_second': 18.683, 'epoch': 24.0}
204
+ Saving model checkpoint to our_freesolv_model/checkpoint-1536
205
+ Configuration saved in our_freesolv_model/checkpoint-1536/config.json
206
+ Model weights saved in our_freesolv_model/checkpoint-1536/pytorch_model.bin
207
+ Deleting older checkpoint [our_freesolv_model/checkpoint-1472] due to args.save_total_limit
208
+ ***** Running Evaluation *****
209
+ Num examples = 64
210
+ Batch size = 8
211
+ {'eval_loss': 10.914568901062012, 'eval_mse': 10.914569854736328, 'eval_rmse': 3.303720712661743, 'eval_mae': 2.1764001846313477, 'eval_runtime': 0.4401, 'eval_samples_per_second': 145.428, 'eval_steps_per_second': 18.178, 'epoch': 25.0}
212
+ Saving model checkpoint to our_freesolv_model/checkpoint-1600
213
+ Configuration saved in our_freesolv_model/checkpoint-1600/config.json
214
+ Model weights saved in our_freesolv_model/checkpoint-1600/pytorch_model.bin
215
+ Deleting older checkpoint [our_freesolv_model/checkpoint-1536] due to args.save_total_limit
216
+ ***** Running Evaluation *****
217
+ Num examples = 64
218
+ Batch size = 8
219
+ {'eval_loss': 11.035606384277344, 'eval_mse': 11.035605430603027, 'eval_rmse': 3.321988105773926, 'eval_mae': 2.2225704193115234, 'eval_runtime': 0.4326, 'eval_samples_per_second': 147.959, 'eval_steps_per_second': 18.495, 'epoch': 26.0}
220
+ Saving model checkpoint to our_freesolv_model/checkpoint-1664
221
+ Configuration saved in our_freesolv_model/checkpoint-1664/config.json
222
+ Model weights saved in our_freesolv_model/checkpoint-1664/pytorch_model.bin
223
+ Deleting older checkpoint [our_freesolv_model/checkpoint-1600] due to args.save_total_limit
224
+ ***** Running Evaluation *****
225
+ Num examples = 64
226
+ Batch size = 8
227
+ {'eval_loss': 11.038973808288574, 'eval_mse': 11.038971900939941, 'eval_rmse': 3.3224947452545166, 'eval_mae': 2.2142393589019775, 'eval_runtime': 0.435, 'eval_samples_per_second': 147.12, 'eval_steps_per_second': 18.39, 'epoch': 27.0}
228
+ Saving model checkpoint to our_freesolv_model/checkpoint-1728
229
+ Configuration saved in our_freesolv_model/checkpoint-1728/config.json
230
+ Model weights saved in our_freesolv_model/checkpoint-1728/pytorch_model.bin
231
+ Deleting older checkpoint [our_freesolv_model/checkpoint-1664] due to args.save_total_limit
232
+ ***** Running Evaluation *****
233
+ Num examples = 64
234
+ Batch size = 8
235
+ {'eval_loss': 11.178277015686035, 'eval_mse': 11.178277015686035, 'eval_rmse': 3.343393087387085, 'eval_mae': 2.2388522624969482, 'eval_runtime': 0.4403, 'eval_samples_per_second': 145.349, 'eval_steps_per_second': 18.169, 'epoch': 28.0}
236
+ Saving model checkpoint to our_freesolv_model/checkpoint-1792
237
+ Configuration saved in our_freesolv_model/checkpoint-1792/config.json
238
+ Model weights saved in our_freesolv_model/checkpoint-1792/pytorch_model.bin
239
+ Deleting older checkpoint [our_freesolv_model/checkpoint-1728] due to args.save_total_limit
240
+ ***** Running Evaluation *****
241
+ Num examples = 64
242
+ Batch size = 8
243
+ {'eval_loss': 10.676009178161621, 'eval_mse': 10.676008224487305, 'eval_rmse': 3.26741623878479, 'eval_mae': 2.163010358810425, 'eval_runtime': 0.4243, 'eval_samples_per_second': 150.831, 'eval_steps_per_second': 18.854, 'epoch': 29.0}
244
+ Saving model checkpoint to our_freesolv_model/checkpoint-1856
245
+ Configuration saved in our_freesolv_model/checkpoint-1856/config.json
246
+ Model weights saved in our_freesolv_model/checkpoint-1856/pytorch_model.bin
247
+ Deleting older checkpoint [our_freesolv_model/checkpoint-1792] due to args.save_total_limit
248
+ ***** Running Evaluation *****
249
+ Num examples = 64
250
+ Batch size = 8
251
+ {'eval_loss': 10.856060028076172, 'eval_mse': 10.856060981750488, 'eval_rmse': 3.294853687286377, 'eval_mae': 2.1758837699890137, 'eval_runtime': 0.4294, 'eval_samples_per_second': 149.044, 'eval_steps_per_second': 18.63, 'epoch': 30.0}
252
+ Saving model checkpoint to our_freesolv_model/checkpoint-1920
253
+ Configuration saved in our_freesolv_model/checkpoint-1920/config.json
254
+ Model weights saved in our_freesolv_model/checkpoint-1920/pytorch_model.bin
255
+ Deleting older checkpoint [our_freesolv_model/checkpoint-1856] due to args.save_total_limit
256
+ ***** Running Evaluation *****
257
+ Num examples = 64
258
+ Batch size = 8
259
+ {'eval_loss': 10.435661315917969, 'eval_mse': 10.435661315917969, 'eval_rmse': 3.2304275035858154, 'eval_mae': 2.1428065299987793, 'eval_runtime': 0.4438, 'eval_samples_per_second': 144.195, 'eval_steps_per_second': 18.024, 'epoch': 31.0}
260
+ Saving model checkpoint to our_freesolv_model/checkpoint-1984
261
+ Configuration saved in our_freesolv_model/checkpoint-1984/config.json
262
+ Model weights saved in our_freesolv_model/checkpoint-1984/pytorch_model.bin
263
+ Deleting older checkpoint [our_freesolv_model/checkpoint-1920] due to args.save_total_limit
264
+ {'loss': 0.5499, 'learning_rate': 3.7500000000000005e-06, 'epoch': 31.25}
265
+ ***** Running Evaluation *****
266
+ Num examples = 64
267
+ Batch size = 8
268
+ {'eval_loss': 10.568000793457031, 'eval_mse': 10.568000793457031, 'eval_rmse': 3.2508461475372314, 'eval_mae': 2.1557540893554688, 'eval_runtime': 0.4281, 'eval_samples_per_second': 149.484, 'eval_steps_per_second': 18.686, 'epoch': 32.0}
269
+ Saving model checkpoint to our_freesolv_model/checkpoint-2048
270
+ Configuration saved in our_freesolv_model/checkpoint-2048/config.json
271
+ Model weights saved in our_freesolv_model/checkpoint-2048/pytorch_model.bin
272
+ Deleting older checkpoint [our_freesolv_model/checkpoint-1984] due to args.save_total_limit
273
+ ***** Running Evaluation *****
274
+ Num examples = 64
275
+ Batch size = 8
276
+ {'eval_loss': 10.61816120147705, 'eval_mse': 10.618160247802734, 'eval_rmse': 3.258551836013794, 'eval_mae': 2.1454195976257324, 'eval_runtime': 0.418, 'eval_samples_per_second': 153.1, 'eval_steps_per_second': 19.137, 'epoch': 33.0}
277
+ Saving model checkpoint to our_freesolv_model/checkpoint-2112
278
+ Configuration saved in our_freesolv_model/checkpoint-2112/config.json
279
+ Model weights saved in our_freesolv_model/checkpoint-2112/pytorch_model.bin
280
+ Deleting older checkpoint [our_freesolv_model/checkpoint-2048] due to args.save_total_limit
281
+ ***** Running Evaluation *****
282
+ Num examples = 64
283
+ Batch size = 8
284
+ {'eval_loss': 10.70760726928711, 'eval_mse': 10.707606315612793, 'eval_rmse': 3.272247791290283, 'eval_mae': 2.185828924179077, 'eval_runtime': 0.4346, 'eval_samples_per_second': 147.25, 'eval_steps_per_second': 18.406, 'epoch': 34.0}
285
+ Saving model checkpoint to our_freesolv_model/checkpoint-2176
286
+ Configuration saved in our_freesolv_model/checkpoint-2176/config.json
287
+ Model weights saved in our_freesolv_model/checkpoint-2176/pytorch_model.bin
288
+ Deleting older checkpoint [our_freesolv_model/checkpoint-2112] due to args.save_total_limit
289
+ ***** Running Evaluation *****
290
+ Num examples = 64
291
+ Batch size = 8
292
+ {'eval_loss': 10.65221118927002, 'eval_mse': 10.65221118927002, 'eval_rmse': 3.263772487640381, 'eval_mae': 2.1475348472595215, 'eval_runtime': 0.4365, 'eval_samples_per_second': 146.633, 'eval_steps_per_second': 18.329, 'epoch': 35.0}
293
+ Saving model checkpoint to our_freesolv_model/checkpoint-2240
294
+ Configuration saved in our_freesolv_model/checkpoint-2240/config.json
295
+ Model weights saved in our_freesolv_model/checkpoint-2240/pytorch_model.bin
296
+ Deleting older checkpoint [our_freesolv_model/checkpoint-2176] due to args.save_total_limit
297
+ ***** Running Evaluation *****
298
+ Num examples = 64
299
+ Batch size = 8
300
+ {'eval_loss': 10.60755443572998, 'eval_mse': 10.607553482055664, 'eval_rmse': 3.2569239139556885, 'eval_mae': 2.1597788333892822, 'eval_runtime': 0.3132, 'eval_samples_per_second': 204.312, 'eval_steps_per_second': 25.539, 'epoch': 36.0}
301
+ Saving model checkpoint to our_freesolv_model/checkpoint-2304
302
+ Configuration saved in our_freesolv_model/checkpoint-2304/config.json
303
+ Model weights saved in our_freesolv_model/checkpoint-2304/pytorch_model.bin
304
+ Deleting older checkpoint [our_freesolv_model/checkpoint-2240] due to args.save_total_limit
305
+ ***** Running Evaluation *****
306
+ Num examples = 64
307
+ Batch size = 8
308
+ {'eval_loss': 10.558968544006348, 'eval_mse': 10.558967590332031, 'eval_rmse': 3.2494564056396484, 'eval_mae': 2.1506295204162598, 'eval_runtime': 0.4253, 'eval_samples_per_second': 150.493, 'eval_steps_per_second': 18.812, 'epoch': 37.0}
309
+ Saving model checkpoint to our_freesolv_model/checkpoint-2368
310
+ Configuration saved in our_freesolv_model/checkpoint-2368/config.json
311
+ Model weights saved in our_freesolv_model/checkpoint-2368/pytorch_model.bin
312
+ Deleting older checkpoint [our_freesolv_model/checkpoint-2304] due to args.save_total_limit
313
+ ***** Running Evaluation *****
314
+ Num examples = 64
315
+ Batch size = 8
316
+ {'eval_loss': 10.674619674682617, 'eval_mse': 10.674619674682617, 'eval_rmse': 3.2672035694122314, 'eval_mae': 2.1740453243255615, 'eval_runtime': 0.4355, 'eval_samples_per_second': 146.966, 'eval_steps_per_second': 18.371, 'epoch': 38.0}
317
+ Saving model checkpoint to our_freesolv_model/checkpoint-2432
318
+ Configuration saved in our_freesolv_model/checkpoint-2432/config.json
319
+ Model weights saved in our_freesolv_model/checkpoint-2432/pytorch_model.bin
320
+ Deleting older checkpoint [our_freesolv_model/checkpoint-2368] due to args.save_total_limit
321
+ ***** Running Evaluation *****
322
+ Num examples = 64
323
+ Batch size = 8
324
+ {'eval_loss': 10.524478912353516, 'eval_mse': 10.5244779586792, 'eval_rmse': 3.244145154953003, 'eval_mae': 2.1458582878112793, 'eval_runtime': 0.4374, 'eval_samples_per_second': 146.309, 'eval_steps_per_second': 18.289, 'epoch': 39.0}
325
+ Saving model checkpoint to our_freesolv_model/checkpoint-2496
326
+ Configuration saved in our_freesolv_model/checkpoint-2496/config.json
327
+ Model weights saved in our_freesolv_model/checkpoint-2496/pytorch_model.bin
328
+ Deleting older checkpoint [our_freesolv_model/checkpoint-2432] due to args.save_total_limit
329
+ {'loss': 0.5012, 'learning_rate': 2.1875000000000002e-06, 'epoch': 39.06}
330
+ ***** Running Evaluation *****
331
+ Num examples = 64
332
+ Batch size = 8
333
+ {'eval_loss': 10.667997360229492, 'eval_mse': 10.667997360229492, 'eval_rmse': 3.2661900520324707, 'eval_mae': 2.155714273452759, 'eval_runtime': 0.3418, 'eval_samples_per_second': 187.219, 'eval_steps_per_second': 23.402, 'epoch': 40.0}
334
+ Saving model checkpoint to our_freesolv_model/checkpoint-2560
335
+ Configuration saved in our_freesolv_model/checkpoint-2560/config.json
336
+ Model weights saved in our_freesolv_model/checkpoint-2560/pytorch_model.bin
337
+ Deleting older checkpoint [our_freesolv_model/checkpoint-2496] due to args.save_total_limit
338
+ ***** Running Evaluation *****
339
+ Num examples = 64
340
+ Batch size = 8
341
+ {'eval_loss': 10.641304016113281, 'eval_mse': 10.641304016113281, 'eval_rmse': 3.262101173400879, 'eval_mae': 2.174771547317505, 'eval_runtime': 0.4419, 'eval_samples_per_second': 144.834, 'eval_steps_per_second': 18.104, 'epoch': 41.0}
342
+ Saving model checkpoint to our_freesolv_model/checkpoint-2624
343
+ Configuration saved in our_freesolv_model/checkpoint-2624/config.json
344
+ Model weights saved in our_freesolv_model/checkpoint-2624/pytorch_model.bin
345
+ Deleting older checkpoint [our_freesolv_model/checkpoint-2560] due to args.save_total_limit
346
+ ***** Running Evaluation *****
347
+ Num examples = 64
348
+ Batch size = 8
349
+ {'eval_loss': 10.72380542755127, 'eval_mse': 10.723804473876953, 'eval_rmse': 3.274722099304199, 'eval_mae': 2.2047784328460693, 'eval_runtime': 0.4025, 'eval_samples_per_second': 158.999, 'eval_steps_per_second': 19.875, 'epoch': 42.0}
350
+ Saving model checkpoint to our_freesolv_model/checkpoint-2688
351
+ Configuration saved in our_freesolv_model/checkpoint-2688/config.json
352
+ Model weights saved in our_freesolv_model/checkpoint-2688/pytorch_model.bin
353
+ Deleting older checkpoint [our_freesolv_model/checkpoint-2624] due to args.save_total_limit
354
+ ***** Running Evaluation *****
355
+ Num examples = 64
356
+ Batch size = 8
357
+ {'eval_loss': 10.794100761413574, 'eval_mse': 10.79410171508789, 'eval_rmse': 3.285437822341919, 'eval_mae': 2.212890863418579, 'eval_runtime': 0.4371, 'eval_samples_per_second': 146.435, 'eval_steps_per_second': 18.304, 'epoch': 43.0}
358
+ Saving model checkpoint to our_freesolv_model/checkpoint-2752
359
+ Configuration saved in our_freesolv_model/checkpoint-2752/config.json
360
+ Model weights saved in our_freesolv_model/checkpoint-2752/pytorch_model.bin
361
+ Deleting older checkpoint [our_freesolv_model/checkpoint-2688] due to args.save_total_limit
362
+ ***** Running Evaluation *****
363
+ Num examples = 64
364
+ Batch size = 8
365
+ {'eval_loss': 10.679245948791504, 'eval_mse': 10.679245948791504, 'eval_rmse': 3.267911672592163, 'eval_mae': 2.199676513671875, 'eval_runtime': 0.4079, 'eval_samples_per_second': 156.894, 'eval_steps_per_second': 19.612, 'epoch': 44.0}
366
+ Saving model checkpoint to our_freesolv_model/checkpoint-2816
367
+ Configuration saved in our_freesolv_model/checkpoint-2816/config.json
368
+ Model weights saved in our_freesolv_model/checkpoint-2816/pytorch_model.bin
369
+ Deleting older checkpoint [our_freesolv_model/checkpoint-2752] due to args.save_total_limit
370
+ ***** Running Evaluation *****
371
+ Num examples = 64
372
+ Batch size = 8
373
+ {'eval_loss': 10.524163246154785, 'eval_mse': 10.524163246154785, 'eval_rmse': 3.2440967559814453, 'eval_mae': 2.1674587726593018, 'eval_runtime': 0.2984, 'eval_samples_per_second': 214.505, 'eval_steps_per_second': 26.813, 'epoch': 45.0}
374
+ Saving model checkpoint to our_freesolv_model/checkpoint-2880
375
+ Configuration saved in our_freesolv_model/checkpoint-2880/config.json
376
+ Model weights saved in our_freesolv_model/checkpoint-2880/pytorch_model.bin
377
+ Deleting older checkpoint [our_freesolv_model/checkpoint-2816] due to args.save_total_limit
378
+ ***** Running Evaluation *****
379
+ Num examples = 64
380
+ Batch size = 8
381
+ {'eval_loss': 10.532914161682129, 'eval_mse': 10.532913208007812, 'eval_rmse': 3.2454450130462646, 'eval_mae': 2.177356481552124, 'eval_runtime': 0.4463, 'eval_samples_per_second': 143.398, 'eval_steps_per_second': 17.925, 'epoch': 46.0}
382
+ Saving model checkpoint to our_freesolv_model/checkpoint-2944
383
+ Configuration saved in our_freesolv_model/checkpoint-2944/config.json
384
+ Model weights saved in our_freesolv_model/checkpoint-2944/pytorch_model.bin
385
+ Deleting older checkpoint [our_freesolv_model/checkpoint-2880] due to args.save_total_limit
386
+ {'loss': 0.471, 'learning_rate': 6.25e-07, 'epoch': 46.88}
387
+ ***** Running Evaluation *****
388
+ Num examples = 64
389
+ Batch size = 8
390
+ {'eval_loss': 10.552495002746582, 'eval_mse': 10.552494049072266, 'eval_rmse': 3.248460292816162, 'eval_mae': 2.182786464691162, 'eval_runtime': 0.3828, 'eval_samples_per_second': 167.191, 'eval_steps_per_second': 20.899, 'epoch': 47.0}
391
+ Saving model checkpoint to our_freesolv_model/checkpoint-3008
392
+ Configuration saved in our_freesolv_model/checkpoint-3008/config.json
393
+ Model weights saved in our_freesolv_model/checkpoint-3008/pytorch_model.bin
394
+ Deleting older checkpoint [our_freesolv_model/checkpoint-2944] due to args.save_total_limit
395
+ ***** Running Evaluation *****
396
+ Num examples = 64
397
+ Batch size = 8
398
+ {'eval_loss': 10.577668190002441, 'eval_mse': 10.577667236328125, 'eval_rmse': 3.2523326873779297, 'eval_mae': 2.177499294281006, 'eval_runtime': 0.4436, 'eval_samples_per_second': 144.276, 'eval_steps_per_second': 18.035, 'epoch': 48.0}
399
+ Saving model checkpoint to our_freesolv_model/checkpoint-3072
400
+ Configuration saved in our_freesolv_model/checkpoint-3072/config.json
401
+ Model weights saved in our_freesolv_model/checkpoint-3072/pytorch_model.bin
402
+ Deleting older checkpoint [our_freesolv_model/checkpoint-3008] due to args.save_total_limit
403
+ ***** Running Evaluation *****
404
+ Num examples = 64
405
+ Batch size = 8
406
+ {'eval_loss': 10.599947929382324, 'eval_mse': 10.59994888305664, 'eval_rmse': 3.255756378173828, 'eval_mae': 2.184239625930786, 'eval_runtime': 0.2975, 'eval_samples_per_second': 215.1, 'eval_steps_per_second': 26.888, 'epoch': 49.0}
407
+ Saving model checkpoint to our_freesolv_model/checkpoint-3136
408
+ Configuration saved in our_freesolv_model/checkpoint-3136/config.json
409
+ Model weights saved in our_freesolv_model/checkpoint-3136/pytorch_model.bin
410
+ Deleting older checkpoint [our_freesolv_model/checkpoint-3072] due to args.save_total_limit
411
+ ***** Running Evaluation *****
412
+ Num examples = 64
413
+ Batch size = 8
414
+ {'eval_loss': 10.600202560424805, 'eval_mse': 10.600202560424805, 'eval_rmse': 3.2557952404022217, 'eval_mae': 2.1849870681762695, 'eval_runtime': 0.4398, 'eval_samples_per_second': 145.517, 'eval_steps_per_second': 18.19, 'epoch': 50.0}
415
+ Saving model checkpoint to our_freesolv_model/checkpoint-3200
416
+ Configuration saved in our_freesolv_model/checkpoint-3200/config.json
417
+ Model weights saved in our_freesolv_model/checkpoint-3200/pytorch_model.bin
418
+ Deleting older checkpoint [our_freesolv_model/checkpoint-3136] due to args.save_total_limit
419
+
420
+
421
+ Training completed. Do not forget to share your model on huggingface.co/models =)
422
+
423
+
424
+ {'train_runtime': 665.9879, 'train_samples_per_second': 38.364, 'train_steps_per_second': 4.805, 'train_loss': 1.1251747608184814, 'epoch': 50.0}
425
+ Metrics
426
+ TrainOutput(global_step=3200, training_loss=1.1251747608184814, metrics={'train_runtime': 665.9879, 'train_samples_per_second': 38.364, 'train_steps_per_second': 4.805, 'train_loss': 1.1251747608184814, 'epoch': 50.0})
427
+ Saving model checkpoint to our_freesolv_model
428
+ Configuration saved in our_freesolv_model/config.json
429
+ Model weights saved in our_freesolv_model/pytorch_model.bin
430
+ ***** Running Prediction *****
431
+ Num examples = 65
432
+ Batch size = 8
433
+
434
+ Mean Squared Error (MSE): 7.823581782801873
435
+ Root Mean Square Error (RMSE): 2.797066638963375
436
+ Mean Absolute Error (MAE): 1.7614372157431566
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