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  1. README.md +108 -108
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@@ -18,8 +18,8 @@ should probably proofread and complete it, then remove this comment. -->
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  This model is a fine-tuned version of [weathon/3d2smiles_pretrain](https://huggingface.co/weathon/3d2smiles_pretrain) on an unknown dataset.
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  It achieves the following results on the evaluation set:
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- - Loss: 0.5175
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- - Accuracy: 0.3408
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  ## Model description
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@@ -51,112 +51,112 @@ The following hyperparameters were used during training:
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  | Training Loss | Epoch | Step | Validation Loss | Accuracy |
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  |:-------------:|:-------:|:----:|:---------------:|:--------:|
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- | 0.7174 | 0.1887 | 10 | 1.2472 | 0.0787 |
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- | 0.5065 | 0.3774 | 20 | 0.8990 | 0.1049 |
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- | 0.6321 | 0.5660 | 30 | 0.7865 | 0.1086 |
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- | 0.3506 | 0.7547 | 40 | 0.7027 | 0.1011 |
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- | 0.3347 | 0.9434 | 50 | 0.6530 | 0.1124 |
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- | 0.2017 | 1.1321 | 60 | 0.6070 | 0.1199 |
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- | 0.3974 | 1.3208 | 70 | 0.6622 | 0.1311 |
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- | 0.2213 | 1.5094 | 80 | 0.5771 | 0.1161 |
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- | 0.368 | 1.6981 | 90 | 0.5527 | 0.1648 |
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- | 0.229 | 1.8868 | 100 | 0.5140 | 0.1760 |
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- | 0.1758 | 2.0755 | 110 | 0.5334 | 0.1873 |
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- | 0.2757 | 2.2642 | 120 | 0.5772 | 0.2060 |
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- | 0.2593 | 2.4528 | 130 | 0.5279 | 0.2172 |
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- | 0.249 | 2.6415 | 140 | 0.5038 | 0.2172 |
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- | 0.1938 | 2.8302 | 150 | 0.4978 | 0.2097 |
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- | 0.1785 | 3.0189 | 160 | 0.4960 | 0.2509 |
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- | 0.1154 | 3.2075 | 170 | 0.5125 | 0.2697 |
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- | 0.1721 | 3.3962 | 180 | 0.4968 | 0.2659 |
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- | 0.0797 | 3.5849 | 190 | 0.4803 | 0.2884 |
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- | 0.1572 | 3.7736 | 200 | 0.4536 | 0.2622 |
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- | 0.1557 | 3.9623 | 210 | 0.4682 | 0.2884 |
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- | 0.0918 | 4.1509 | 220 | 0.4912 | 0.2884 |
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- | 0.206 | 4.3396 | 230 | 0.4608 | 0.2809 |
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- | 0.1402 | 4.5283 | 240 | 0.4958 | 0.2884 |
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- | 0.1581 | 4.7170 | 250 | 0.5027 | 0.2959 |
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- | 0.0819 | 4.9057 | 260 | 0.4964 | 0.2809 |
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- | 0.0922 | 5.0943 | 270 | 0.4769 | 0.2921 |
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- | 0.1233 | 5.2830 | 280 | 0.4817 | 0.2959 |
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- | 0.1181 | 5.4717 | 290 | 0.4800 | 0.3109 |
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- | 0.0836 | 5.6604 | 300 | 0.4780 | 0.2996 |
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- | 0.0659 | 5.8491 | 310 | 0.4766 | 0.2772 |
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- | 0.1339 | 6.0377 | 320 | 0.4957 | 0.3034 |
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- | 0.0866 | 6.2264 | 330 | 0.4720 | 0.2884 |
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- | 0.0709 | 6.4151 | 340 | 0.4592 | 0.2809 |
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- | 0.0877 | 6.6038 | 350 | 0.4674 | 0.3071 |
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- | 0.0713 | 6.7925 | 360 | 0.4840 | 0.2959 |
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- | 0.0578 | 6.9811 | 370 | 0.4348 | 0.3071 |
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- | 0.0578 | 7.1698 | 380 | 0.4735 | 0.3071 |
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- | 0.115 | 7.3585 | 390 | 0.4594 | 0.2959 |
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- | 0.1314 | 7.5472 | 400 | 0.4843 | 0.3109 |
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- | 0.084 | 7.7358 | 410 | 0.4616 | 0.2809 |
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- | 0.118 | 7.9245 | 420 | 0.4583 | 0.2846 |
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- | 0.0567 | 8.1132 | 430 | 0.4904 | 0.2809 |
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- | 0.0961 | 8.3019 | 440 | 0.4495 | 0.3109 |
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- | 0.1716 | 8.4906 | 450 | 0.4423 | 0.3146 |
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- | 0.0464 | 8.6792 | 460 | 0.4656 | 0.3034 |
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- | 0.0978 | 8.8679 | 470 | 0.4447 | 0.3146 |
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- | 0.0765 | 9.0566 | 480 | 0.4878 | 0.2921 |
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- | 0.0762 | 9.2453 | 490 | 0.4622 | 0.2959 |
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- | 0.1058 | 9.4340 | 500 | 0.4975 | 0.3034 |
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- | 0.0367 | 9.6226 | 510 | 0.4753 | 0.3109 |
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- | 0.0774 | 9.8113 | 520 | 0.5021 | 0.3109 |
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- | 0.0797 | 10.0 | 530 | 0.4967 | 0.3184 |
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- | 0.1032 | 10.1887 | 540 | 0.4789 | 0.3184 |
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- | 0.0936 | 10.3774 | 550 | 0.4891 | 0.2884 |
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- | 0.0482 | 10.5660 | 560 | 0.5121 | 0.2884 |
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- | 0.0479 | 10.7547 | 570 | 0.4399 | 0.3109 |
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- | 0.0981 | 10.9434 | 580 | 0.4541 | 0.3146 |
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- | 0.0682 | 11.1321 | 590 | 0.4759 | 0.3109 |
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- | 0.047 | 11.3208 | 600 | 0.4944 | 0.2772 |
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- | 0.0962 | 11.5094 | 610 | 0.4725 | 0.3221 |
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- | 0.1239 | 11.6981 | 620 | 0.4889 | 0.2959 |
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- | 0.0566 | 11.8868 | 630 | 0.4653 | 0.3071 |
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- | 0.0609 | 12.0755 | 640 | 0.4449 | 0.3146 |
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- | 0.0434 | 12.2642 | 650 | 0.4949 | 0.2846 |
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- | 0.0466 | 12.4528 | 660 | 0.5209 | 0.2996 |
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- | 0.0745 | 12.6415 | 670 | 0.4534 | 0.3146 |
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- | 0.0578 | 12.8302 | 680 | 0.4666 | 0.3184 |
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- | 0.071 | 13.0189 | 690 | 0.5297 | 0.3109 |
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- | 0.0776 | 13.2075 | 700 | 0.4539 | 0.3296 |
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- | 0.0779 | 13.3962 | 710 | 0.4895 | 0.3146 |
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- | 0.0587 | 13.5849 | 720 | 0.4924 | 0.3071 |
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- | 0.1103 | 13.7736 | 730 | 0.4802 | 0.3296 |
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- | 0.0424 | 13.9623 | 740 | 0.5167 | 0.3071 |
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- | 0.0617 | 14.1509 | 750 | 0.4888 | 0.3184 |
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- | 0.0599 | 14.3396 | 760 | 0.5071 | 0.2921 |
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- | 0.0582 | 14.5283 | 770 | 0.4753 | 0.2996 |
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- | 0.0598 | 14.7170 | 780 | 0.5102 | 0.2959 |
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- | 0.0937 | 14.9057 | 790 | 0.4948 | 0.2996 |
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- | 0.0454 | 15.0943 | 800 | 0.4998 | 0.2959 |
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- | 0.0915 | 15.2830 | 810 | 0.4904 | 0.3034 |
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- | 0.0705 | 15.4717 | 820 | 0.5236 | 0.2959 |
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- | 0.034 | 15.6604 | 830 | 0.5084 | 0.3071 |
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- | 0.0472 | 15.8491 | 840 | 0.5147 | 0.3109 |
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- | 0.056 | 16.0377 | 850 | 0.4911 | 0.3258 |
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- | 0.0639 | 16.2264 | 860 | 0.4987 | 0.3333 |
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- | 0.0552 | 16.4151 | 870 | 0.5116 | 0.3371 |
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- | 0.0365 | 16.6038 | 880 | 0.5478 | 0.3221 |
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- | 0.0449 | 16.7925 | 890 | 0.5345 | 0.3221 |
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- | 0.0398 | 16.9811 | 900 | 0.5108 | 0.3184 |
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- | 0.0379 | 17.1698 | 910 | 0.5033 | 0.3184 |
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- | 0.0302 | 17.3585 | 920 | 0.5134 | 0.3071 |
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- | 0.0882 | 17.5472 | 930 | 0.4984 | 0.3184 |
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- | 0.0188 | 17.7358 | 940 | 0.5156 | 0.3258 |
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- | 0.0918 | 17.9245 | 950 | 0.4984 | 0.3446 |
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- | 0.0681 | 18.1132 | 960 | 0.5097 | 0.3408 |
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- | 0.1022 | 18.3019 | 970 | 0.5179 | 0.3333 |
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- | 0.0301 | 18.4906 | 980 | 0.5138 | 0.3258 |
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- | 0.0202 | 18.6792 | 990 | 0.5152 | 0.3221 |
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- | 0.0248 | 18.8679 | 1000 | 0.5179 | 0.3296 |
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- | 0.0784 | 19.0566 | 1010 | 0.5142 | 0.3333 |
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- | 0.0327 | 19.2453 | 1020 | 0.5183 | 0.3371 |
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- | 0.0562 | 19.4340 | 1030 | 0.5167 | 0.3408 |
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- | 0.0382 | 19.6226 | 1040 | 0.5197 | 0.3408 |
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- | 0.0731 | 19.8113 | 1050 | 0.5192 | 0.3408 |
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- | 0.1521 | 20.0 | 1060 | 0.5175 | 0.3408 |
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  ### Framework versions
 
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  This model is a fine-tuned version of [weathon/3d2smiles_pretrain](https://huggingface.co/weathon/3d2smiles_pretrain) on an unknown dataset.
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  It achieves the following results on the evaluation set:
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+ - Loss: 0.4533
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+ - Accuracy: 0.3446
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  ## Model description
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  | Training Loss | Epoch | Step | Validation Loss | Accuracy |
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  |:-------------:|:-------:|:----:|:---------------:|:--------:|
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+ | 1.1727 | 0.1887 | 10 | 1.8958 | 0.0225 |
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+ | 0.6846 | 0.3774 | 20 | 1.0548 | 0.0674 |
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+ | 0.7281 | 0.5660 | 30 | 0.8115 | 0.0899 |
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+ | 0.4237 | 0.7547 | 40 | 0.6916 | 0.1199 |
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+ | 0.382 | 0.9434 | 50 | 0.6418 | 0.1011 |
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+ | 0.2166 | 1.1321 | 60 | 0.5568 | 0.1161 |
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+ | 0.4252 | 1.3208 | 70 | 0.5942 | 0.1161 |
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+ | 0.2349 | 1.5094 | 80 | 0.5469 | 0.1461 |
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+ | 0.3193 | 1.6981 | 90 | 0.5241 | 0.1536 |
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+ | 0.2882 | 1.8868 | 100 | 0.5122 | 0.1910 |
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+ | 0.1594 | 2.0755 | 110 | 0.4991 | 0.2022 |
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+ | 0.2488 | 2.2642 | 120 | 0.5354 | 0.2135 |
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+ | 0.2995 | 2.4528 | 130 | 0.5288 | 0.1985 |
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+ | 0.2753 | 2.6415 | 140 | 0.4949 | 0.2022 |
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+ | 0.1867 | 2.8302 | 150 | 0.4521 | 0.2659 |
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+ | 0.2008 | 3.0189 | 160 | 0.4660 | 0.2659 |
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+ | 0.1039 | 3.2075 | 170 | 0.4611 | 0.2772 |
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+ | 0.1859 | 3.3962 | 180 | 0.4913 | 0.2434 |
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+ | 0.1246 | 3.5849 | 190 | 0.4688 | 0.2809 |
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+ | 0.1892 | 3.7736 | 200 | 0.4414 | 0.2659 |
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+ | 0.1974 | 3.9623 | 210 | 0.4506 | 0.2846 |
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+ | 0.1104 | 4.1509 | 220 | 0.4447 | 0.2809 |
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+ | 0.2212 | 4.3396 | 230 | 0.4230 | 0.2809 |
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+ | 0.0833 | 4.5283 | 240 | 0.4459 | 0.2921 |
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+ | 0.1657 | 4.7170 | 250 | 0.4493 | 0.3109 |
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+ | 0.0871 | 4.9057 | 260 | 0.4442 | 0.3258 |
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+ | 0.0645 | 5.0943 | 270 | 0.4282 | 0.3483 |
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+ | 0.1196 | 5.2830 | 280 | 0.4619 | 0.3221 |
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+ | 0.1213 | 5.4717 | 290 | 0.4466 | 0.3558 |
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+ | 0.0972 | 5.6604 | 300 | 0.4357 | 0.3446 |
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+ | 0.0697 | 5.8491 | 310 | 0.4464 | 0.3184 |
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+ | 0.1113 | 6.0377 | 320 | 0.4428 | 0.3221 |
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+ | 0.0646 | 6.2264 | 330 | 0.4488 | 0.3184 |
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+ | 0.0747 | 6.4151 | 340 | 0.4388 | 0.3296 |
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+ | 0.098 | 6.6038 | 350 | 0.4611 | 0.3109 |
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+ | 0.0917 | 6.7925 | 360 | 0.4242 | 0.3483 |
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+ | 0.0803 | 6.9811 | 370 | 0.4088 | 0.3521 |
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+ | 0.0447 | 7.1698 | 380 | 0.4297 | 0.3371 |
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+ | 0.1359 | 7.3585 | 390 | 0.4494 | 0.3371 |
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+ | 0.0784 | 7.5472 | 400 | 0.4054 | 0.3633 |
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+ | 0.076 | 7.7358 | 410 | 0.4434 | 0.3408 |
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+ | 0.1167 | 7.9245 | 420 | 0.4104 | 0.3558 |
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+ | 0.0633 | 8.1132 | 430 | 0.3991 | 0.3521 |
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+ | 0.0881 | 8.3019 | 440 | 0.4055 | 0.3521 |
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+ | 0.1245 | 8.4906 | 450 | 0.4198 | 0.3483 |
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+ | 0.0657 | 8.6792 | 460 | 0.4668 | 0.2996 |
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+ | 0.0989 | 8.8679 | 470 | 0.4557 | 0.3109 |
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+ | 0.0658 | 9.0566 | 480 | 0.4495 | 0.3258 |
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+ | 0.0504 | 9.2453 | 490 | 0.4407 | 0.3333 |
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+ | 0.0931 | 9.4340 | 500 | 0.4467 | 0.3221 |
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+ | 0.0628 | 9.6226 | 510 | 0.4268 | 0.3371 |
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+ | 0.079 | 9.8113 | 520 | 0.4298 | 0.3184 |
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+ | 0.0946 | 10.0 | 530 | 0.4588 | 0.3333 |
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+ | 0.0851 | 10.1887 | 540 | 0.4317 | 0.3596 |
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+ | 0.0583 | 10.3774 | 550 | 0.4501 | 0.3596 |
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+ | 0.0513 | 10.5660 | 560 | 0.4348 | 0.3670 |
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+ | 0.0367 | 10.7547 | 570 | 0.4124 | 0.3221 |
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+ | 0.0733 | 10.9434 | 580 | 0.4516 | 0.3558 |
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+ | 0.0782 | 11.1321 | 590 | 0.4370 | 0.3371 |
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+ | 0.0258 | 11.3208 | 600 | 0.4887 | 0.3333 |
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+ | 0.0958 | 11.5094 | 610 | 0.4156 | 0.3333 |
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+ | 0.0874 | 11.6981 | 620 | 0.4492 | 0.3333 |
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+ | 0.0496 | 11.8868 | 630 | 0.4383 | 0.3408 |
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+ | 0.056 | 12.0755 | 640 | 0.4333 | 0.3296 |
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+ | 0.0544 | 12.2642 | 650 | 0.4404 | 0.3408 |
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+ | 0.0448 | 12.4528 | 660 | 0.4588 | 0.3333 |
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+ | 0.0627 | 12.6415 | 670 | 0.4185 | 0.3333 |
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+ | 0.0568 | 12.8302 | 680 | 0.4491 | 0.3558 |
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+ | 0.0374 | 13.0189 | 690 | 0.4601 | 0.3446 |
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+ | 0.0581 | 13.2075 | 700 | 0.4208 | 0.3558 |
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+ | 0.0664 | 13.3962 | 710 | 0.4717 | 0.3446 |
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+ | 0.0673 | 13.5849 | 720 | 0.4535 | 0.3296 |
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+ | 0.0881 | 13.7736 | 730 | 0.4785 | 0.3184 |
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+ | 0.0535 | 13.9623 | 740 | 0.4491 | 0.3446 |
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+ | 0.1069 | 14.1509 | 750 | 0.4769 | 0.3408 |
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+ | 0.0611 | 14.3396 | 760 | 0.4417 | 0.3109 |
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+ | 0.0449 | 14.5283 | 770 | 0.4570 | 0.3296 |
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+ | 0.0667 | 14.7170 | 780 | 0.4544 | 0.3446 |
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+ | 0.1015 | 14.9057 | 790 | 0.4569 | 0.3408 |
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+ | 0.0497 | 15.0943 | 800 | 0.4142 | 0.3558 |
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+ | 0.0953 | 15.2830 | 810 | 0.4320 | 0.3596 |
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+ | 0.0738 | 15.4717 | 820 | 0.4462 | 0.3558 |
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+ | 0.0434 | 15.6604 | 830 | 0.4566 | 0.3708 |
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+ | 0.0375 | 15.8491 | 840 | 0.4211 | 0.3745 |
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+ | 0.043 | 16.0377 | 850 | 0.4177 | 0.3633 |
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+ | 0.0799 | 16.2264 | 860 | 0.4191 | 0.3558 |
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+ | 0.0474 | 16.4151 | 870 | 0.4398 | 0.3558 |
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+ | 0.0786 | 16.6038 | 880 | 0.4505 | 0.3333 |
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+ | 0.0426 | 16.7925 | 890 | 0.4500 | 0.3371 |
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+ | 0.0526 | 16.9811 | 900 | 0.4420 | 0.3408 |
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+ | 0.0206 | 17.1698 | 910 | 0.4380 | 0.3408 |
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+ | 0.0345 | 17.3585 | 920 | 0.4423 | 0.3371 |
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+ | 0.07 | 17.5472 | 930 | 0.4548 | 0.3446 |
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+ | 0.0314 | 17.7358 | 940 | 0.4484 | 0.3408 |
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+ | 0.0862 | 17.9245 | 950 | 0.4519 | 0.3371 |
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+ | 0.0583 | 18.1132 | 960 | 0.4492 | 0.3333 |
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+ | 0.082 | 18.3019 | 970 | 0.4653 | 0.3483 |
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+ | 0.0285 | 18.4906 | 980 | 0.4626 | 0.3408 |
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+ | 0.028 | 18.6792 | 990 | 0.4507 | 0.3371 |
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+ | 0.03 | 18.8679 | 1000 | 0.4491 | 0.3333 |
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+ | 0.0542 | 19.0566 | 1010 | 0.4508 | 0.3446 |
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+ | 0.0253 | 19.2453 | 1020 | 0.4587 | 0.3483 |
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+ | 0.039 | 19.4340 | 1030 | 0.4599 | 0.3521 |
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+ | 0.0305 | 19.6226 | 1040 | 0.4548 | 0.3446 |
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+ | 0.0495 | 19.8113 | 1050 | 0.4534 | 0.3446 |
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+ | 0.0403 | 20.0 | 1060 | 0.4533 | 0.3446 |
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  ### Framework versions