2024-04-23 18:26:45,466 - : remaining samples: 21446 2024-04-23 18:26:45,572 - : remaining samples: 16434 2024-04-23 18:28:22,677 - : remaining samples: 5362 2024-04-23 18:28:22,851 - : remaining samples: 937 2024-04-23 18:36:59,470 - : remaining samples: 27217 2024-04-23 18:36:59,480 - : remaining samples: 285 2024-04-23 18:36:59,481 - preparing dataloaders are done 2024-04-23 18:37:03,074 - protein encoder trainable params: 118,887,040 || all params: 653,173,781 || trainable%: 18.20144094240672 2024-04-23 18:37:04,468 - molecule encoder trainable params: 13,252,224 || all params: 354,691,712 || trainable%: 3.736265481162413 2024-04-23 18:37:04,527 - decoder trainable params: 40,187,537 || all params: 40,187,537 || trainable%: 100.0 2024-04-23 18:37:04,530 - supermodel trainable params: 172,326,801 || all params: 1,048,053,030 || trainable%: 16.442565029366882 2024-04-23 18:37:04,530 - preparing model is done 2024-04-23 18:37:04,533 - preparing optimizer is done 2024-04-23 18:37:05,169 - number of train steps per epoch: 74 2024-04-23 18:37:05,169 - number of fluorescence valid steps per epoch: 5362 2024-04-23 18:37:05,169 - number of protein_ligand_affinity valid steps per epoch: 937 2024-04-23 19:05:43,587 - epoch 1/64 - steps 74, - time 1718.42s, train loss 0.42590854 2024-04-23 19:34:18,866 - epoch 2/64 - steps 74, - time 1715.28s, train loss 0.2870889 2024-04-23 20:03:12,182 - epoch 3/64 - steps 74, - time 1732.9s, train loss 0.27175964 2024-04-23 20:03:12,183 - train fluorescence spearman p -0.0731, mae 0.2009, number of correct prediction 21319 2024-04-23 20:03:12,183 - train protein_ligand_affinity rmse 1.8769, number of correct prediction 16355 2024-04-23 20:12:00,336 - evaluation dataset 1 - steps 5362 - time 528.02s, valid loss 0.27813866 2024-04-23 20:12:00,337 - valid fluorescence spearman p 0.0269, mae 0.1811, number of correct prediction 5362 2024-04-23 20:12:04,012 - new best spearman for fluorescence: 0.02689 2024-04-23 20:12:04,012 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth 2024-04-23 20:13:32,605 - evaluation dataset 2 - steps 937 - time 88.59s, valid loss 0.28005894 2024-04-23 20:13:32,605 - valid protein_ligand_affinity rmse 1.9212, number of correct prediction 937 2024-04-23 20:13:36,217 - new best rmse for protein_ligand_affinity: 1.921 2024-04-23 20:13:36,217 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_protein_ligand_affinity_rmse.pth 2024-04-23 20:42:18,702 - epoch 4/64 - steps 74, - time 1722.09s, train loss 0.26737789 2024-04-23 20:42:18,703 - train fluorescence spearman p -0.0618, mae 0.2007, number of correct prediction 21317 2024-04-23 20:42:18,703 - train protein_ligand_affinity rmse 1.8617, number of correct prediction 16348 2024-04-23 20:50:58,067 - evaluation dataset 1 - steps 5362 - time 519.24s, valid loss 0.27507517 2024-04-23 20:50:58,068 - valid fluorescence spearman p 0.0, mae 0.1926, number of correct prediction 5362 2024-04-23 20:52:26,603 - evaluation dataset 2 - steps 937 - time 88.53s, valid loss 0.27828942 2024-04-23 20:52:26,605 - valid protein_ligand_affinity rmse 1.8568, number of correct prediction 937 2024-04-23 20:52:30,575 - new best rmse for protein_ligand_affinity: 1.857 2024-04-23 20:52:30,575 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_protein_ligand_affinity_rmse.pth 2024-04-23 21:21:01,289 - epoch 5/64 - steps 74, - time 1710.32s, train loss 0.26355529 2024-04-23 21:21:01,289 - train fluorescence spearman p -0.0496, mae 0.1998, number of correct prediction 21301 2024-04-23 21:21:01,291 - train protein_ligand_affinity rmse 1.8654, number of correct prediction 16280 2024-04-23 21:29:38,471 - evaluation dataset 1 - steps 5362 - time 517.05s, valid loss 0.27573812 2024-04-23 21:29:38,471 - valid fluorescence spearman p 0.0631, mae 0.1854, number of correct prediction 5362 2024-04-23 21:29:42,085 - new best spearman for fluorescence: 0.06309 2024-04-23 21:29:42,085 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth 2024-04-23 21:31:10,183 - evaluation dataset 2 - steps 937 - time 88.1s, valid loss 0.27864712 2024-04-23 21:31:10,184 - valid protein_ligand_affinity rmse 1.7926, number of correct prediction 937 2024-04-23 21:31:13,794 - new best rmse for protein_ligand_affinity: 1.793 2024-04-23 21:31:13,794 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_protein_ligand_affinity_rmse.pth 2024-04-23 21:59:46,843 - epoch 6/64 - steps 74, - time 1712.66s, train loss 0.26250129 2024-04-23 21:59:46,844 - train fluorescence spearman p -0.0687, mae 0.2006, number of correct prediction 21313 2024-04-23 21:59:46,844 - train protein_ligand_affinity rmse 1.7948, number of correct prediction 16315 2024-04-23 22:08:25,621 - evaluation dataset 1 - steps 5362 - time 518.65s, valid loss 0.27334648 2024-04-23 22:08:25,622 - valid fluorescence spearman p 0.1997, mae 0.1826, number of correct prediction 5362 2024-04-23 22:08:29,225 - new best spearman for fluorescence: 0.1997 2024-04-23 22:08:29,225 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth 2024-04-23 22:09:57,061 - evaluation dataset 2 - steps 937 - time 87.83s, valid loss 0.28312408 2024-04-23 22:09:57,061 - valid protein_ligand_affinity rmse 1.759, number of correct prediction 937 2024-04-23 22:10:00,666 - new best rmse for protein_ligand_affinity: 1.759 2024-04-23 22:10:00,666 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_protein_ligand_affinity_rmse.pth 2024-04-23 22:38:32,223 - epoch 7/64 - steps 74, - time 1711.17s, train loss 0.25802461 2024-04-23 22:38:32,223 - train fluorescence spearman p -0.0581, mae 0.2002, number of correct prediction 21297 2024-04-23 22:38:32,223 - train protein_ligand_affinity rmse 1.7742, number of correct prediction 16286 2024-04-23 22:47:10,917 - evaluation dataset 1 - steps 5362 - time 518.56s, valid loss 0.27571382 2024-04-23 22:47:10,918 - valid fluorescence spearman p 0.0, mae 0.193, number of correct prediction 5362 2024-04-23 22:48:39,015 - evaluation dataset 2 - steps 937 - time 88.09s, valid loss 0.28292969 2024-04-23 22:48:39,015 - valid protein_ligand_affinity rmse 1.7524, number of correct prediction 937 2024-04-23 22:48:42,612 - new best rmse for protein_ligand_affinity: 1.752 2024-04-23 22:48:42,612 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_protein_ligand_affinity_rmse.pth 2024-04-23 23:17:16,514 - epoch 8/64 - steps 74, - time 1713.51s, train loss 0.25506509 2024-04-23 23:17:16,515 - train fluorescence spearman p -0.0622, mae 0.2006, number of correct prediction 21292 2024-04-23 23:17:16,515 - train protein_ligand_affinity rmse 1.7134, number of correct prediction 16296 2024-04-23 23:25:56,165 - evaluation dataset 1 - steps 5362 - time 519.52s, valid loss 0.27327318 2024-04-23 23:25:56,167 - valid fluorescence spearman p 0.1131, mae 0.1839, number of correct prediction 5362 2024-04-23 23:27:24,328 - evaluation dataset 2 - steps 937 - time 88.16s, valid loss 0.29260973 2024-04-23 23:27:24,329 - valid protein_ligand_affinity rmse 1.6123, number of correct prediction 937 2024-04-23 23:27:28,308 - new best rmse for protein_ligand_affinity: 1.612 2024-04-23 23:27:28,308 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_protein_ligand_affinity_rmse.pth 2024-04-23 23:55:59,183 - epoch 9/64 - steps 74, - time 1710.48s, train loss 0.25142569 2024-04-23 23:55:59,183 - train fluorescence spearman p -0.0687, mae 0.2007, number of correct prediction 21295 2024-04-23 23:55:59,183 - train protein_ligand_affinity rmse 1.6613, number of correct prediction 16321 2024-04-24 00:04:37,703 - evaluation dataset 1 - steps 5362 - time 518.39s, valid loss 0.27387769 2024-04-24 00:04:37,704 - valid fluorescence spearman p 0.2085, mae 0.1825, number of correct prediction 5362 2024-04-24 00:04:41,275 - new best spearman for fluorescence: 0.2085 2024-04-24 00:04:41,275 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth 2024-04-24 00:06:08,204 - evaluation dataset 2 - steps 937 - time 86.93s, valid loss 0.31493859 2024-04-24 00:06:08,204 - valid protein_ligand_affinity rmse 1.5606, number of correct prediction 937 2024-04-24 00:06:11,791 - new best rmse for protein_ligand_affinity: 1.561 2024-04-24 00:06:11,792 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_protein_ligand_affinity_rmse.pth 2024-04-24 00:35:24,472 - epoch 10/64 - steps 74, - time 1752.29s, train loss 0.24708135 2024-04-24 00:35:24,487 - train fluorescence spearman p -0.0503, mae 0.2005, number of correct prediction 21304 2024-04-24 00:35:24,487 - train protein_ligand_affinity rmse 1.6277, number of correct prediction 16339 2024-04-24 00:44:04,189 - evaluation dataset 1 - steps 5362 - time 519.57s, valid loss 0.27453043 2024-04-24 00:44:04,189 - valid fluorescence spearman p 0.1046, mae 0.19, number of correct prediction 5362 2024-04-24 00:45:32,259 - evaluation dataset 2 - steps 937 - time 88.07s, valid loss 0.32167012 2024-04-24 00:45:32,260 - valid protein_ligand_affinity rmse 1.6356, number of correct prediction 937 2024-04-24 01:14:04,433 - epoch 11/64 - steps 74, - time 1711.77s, train loss 0.24156809 2024-04-24 01:14:04,433 - train fluorescence spearman p -0.0344, mae 0.2005, number of correct prediction 21296 2024-04-24 01:14:04,433 - train protein_ligand_affinity rmse 1.5726, number of correct prediction 16316 2024-04-24 01:22:43,038 - evaluation dataset 1 - steps 5362 - time 518.48s, valid loss 0.27641435 2024-04-24 01:22:43,038 - valid fluorescence spearman p 0.0269, mae 0.1928, number of correct prediction 5362 2024-04-24 01:24:10,357 - evaluation dataset 2 - steps 937 - time 87.32s, valid loss 0.33021728 2024-04-24 01:24:10,357 - valid protein_ligand_affinity rmse 1.4985, number of correct prediction 937 2024-04-24 01:24:13,945 - new best rmse for protein_ligand_affinity: 1.498 2024-04-24 01:24:13,945 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_protein_ligand_affinity_rmse.pth 2024-04-24 01:52:57,315 - epoch 12/64 - steps 74, - time 1722.96s, train loss 0.23615249 2024-04-24 01:52:57,315 - train fluorescence spearman p -0.011, mae 0.1931, number of correct prediction 21297 2024-04-24 01:52:57,315 - train protein_ligand_affinity rmse 1.523, number of correct prediction 16324 2024-04-24 02:01:35,544 - evaluation dataset 1 - steps 5362 - time 518.1s, valid loss 0.2744529 2024-04-24 02:01:35,545 - valid fluorescence spearman p 0.3024, mae 0.1735, number of correct prediction 5362 2024-04-24 02:01:39,146 - new best spearman for fluorescence: 0.3024 2024-04-24 02:01:39,147 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth 2024-04-24 02:03:06,035 - evaluation dataset 2 - steps 937 - time 86.89s, valid loss 0.37133408 2024-04-24 02:03:06,035 - valid protein_ligand_affinity rmse 1.5812, number of correct prediction 937 2024-04-24 02:31:46,279 - epoch 13/64 - steps 74, - time 1719.83s, train loss 0.23025315 2024-04-24 02:31:46,281 - train fluorescence spearman p 0.0246, mae 0.1642, number of correct prediction 21302 2024-04-24 02:31:46,281 - train protein_ligand_affinity rmse 1.492, number of correct prediction 16316 2024-04-24 02:40:24,109 - evaluation dataset 1 - steps 5362 - time 517.7s, valid loss 0.2721026 2024-04-24 02:40:24,109 - valid fluorescence spearman p 0.4944, mae 0.1262, number of correct prediction 5362 2024-04-24 02:40:27,728 - new best spearman for fluorescence: 0.4944 2024-04-24 02:40:27,729 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth 2024-04-24 02:41:54,821 - evaluation dataset 2 - steps 937 - time 87.09s, valid loss 0.38137148 2024-04-24 02:41:54,821 - valid protein_ligand_affinity rmse 1.5796, number of correct prediction 937 2024-04-24 03:10:37,274 - epoch 14/64 - steps 74, - time 1722.03s, train loss 0.22488555 2024-04-24 03:10:37,275 - train fluorescence spearman p 0.0602, mae 0.1426, number of correct prediction 21301 2024-04-24 03:10:37,275 - train protein_ligand_affinity rmse 1.4549, number of correct prediction 16324 2024-04-24 03:19:15,343 - evaluation dataset 1 - steps 5362 - time 517.94s, valid loss 0.27112807 2024-04-24 03:19:15,343 - valid fluorescence spearman p 0.5315, mae 0.1127, number of correct prediction 5362 2024-04-24 03:19:18,928 - new best spearman for fluorescence: 0.5315 2024-04-24 03:19:18,929 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth 2024-04-24 03:20:45,849 - evaluation dataset 2 - steps 937 - time 86.92s, valid loss 0.40028479 2024-04-24 03:20:45,849 - valid protein_ligand_affinity rmse 1.5982, number of correct prediction 937 2024-04-24 03:49:28,645 - epoch 15/64 - steps 74, - time 1722.38s, train loss 0.22050681 2024-04-24 03:49:28,646 - train fluorescence spearman p 0.0722, mae 0.1313, number of correct prediction 21293 2024-04-24 03:49:28,646 - train protein_ligand_affinity rmse 1.4093, number of correct prediction 16301 2024-04-24 03:58:05,391 - evaluation dataset 1 - steps 5362 - time 516.62s, valid loss 0.27081638 2024-04-24 03:58:05,392 - valid fluorescence spearman p 0.5557, mae 0.0981, number of correct prediction 5362 2024-04-24 03:58:08,985 - new best spearman for fluorescence: 0.5557 2024-04-24 03:58:08,986 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth 2024-04-24 03:59:36,425 - evaluation dataset 2 - steps 937 - time 87.44s, valid loss 0.4061299 2024-04-24 03:59:36,425 - valid protein_ligand_affinity rmse 1.525, number of correct prediction 937 2024-04-24 04:28:19,660 - epoch 16/64 - steps 74, - time 1722.8s, train loss 0.21607884 2024-04-24 04:28:19,660 - train fluorescence spearman p 0.1425, mae 0.12, number of correct prediction 21300 2024-04-24 04:28:19,660 - train protein_ligand_affinity rmse 1.3887, number of correct prediction 16319 2024-04-24 04:36:57,910 - evaluation dataset 1 - steps 5362 - time 518.12s, valid loss 0.26895298 2024-04-24 04:36:57,910 - valid fluorescence spearman p 0.6574, mae 0.0923, number of correct prediction 5362 2024-04-24 04:37:01,501 - new best spearman for fluorescence: 0.6574 2024-04-24 04:37:01,502 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth 2024-04-24 04:38:28,300 - evaluation dataset 2 - steps 937 - time 86.8s, valid loss 0.42888639 2024-04-24 04:38:28,300 - valid protein_ligand_affinity rmse 1.6167, number of correct prediction 937 2024-04-24 05:07:10,979 - epoch 17/64 - steps 74, - time 1722.24s, train loss 0.21258388 2024-04-24 05:07:10,979 - train fluorescence spearman p 0.2017, mae 0.1134, number of correct prediction 21310 2024-04-24 05:07:10,979 - train protein_ligand_affinity rmse 1.3559, number of correct prediction 16319 2024-04-24 05:15:48,667 - evaluation dataset 1 - steps 5362 - time 517.56s, valid loss 0.27029905 2024-04-24 05:15:48,668 - valid fluorescence spearman p 0.5404, mae 0.091, number of correct prediction 5362 2024-04-24 05:17:16,363 - evaluation dataset 2 - steps 937 - time 87.69s, valid loss 0.44944342 2024-04-24 05:17:16,364 - valid protein_ligand_affinity rmse 1.5852, number of correct prediction 937 2024-04-24 05:46:00,475 - epoch 18/64 - steps 74, - time 1723.66s, train loss 0.20867192 2024-04-24 05:46:00,476 - train fluorescence spearman p 0.2426, mae 0.1085, number of correct prediction 21320 2024-04-24 05:46:00,476 - train protein_ligand_affinity rmse 1.3219, number of correct prediction 16335 2024-04-24 05:54:38,596 - evaluation dataset 1 - steps 5362 - time 517.99s, valid loss 0.2703895 2024-04-24 05:54:38,597 - valid fluorescence spearman p 0.6832, mae 0.0841, number of correct prediction 5362 2024-04-24 05:54:42,222 - new best spearman for fluorescence: 0.6832 2024-04-24 05:54:42,223 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth 2024-04-24 05:56:09,719 - evaluation dataset 2 - steps 937 - time 87.49s, valid loss 0.4681534 2024-04-24 05:56:09,719 - valid protein_ligand_affinity rmse 1.5253, number of correct prediction 937 2024-04-24 06:24:52,939 - epoch 19/64 - steps 74, - time 1722.76s, train loss 0.20513701 2024-04-24 06:24:52,939 - train fluorescence spearman p 0.31, mae 0.0985, number of correct prediction 21321 2024-04-24 06:24:52,939 - train protein_ligand_affinity rmse 1.2844, number of correct prediction 16328 2024-04-24 06:33:28,739 - evaluation dataset 1 - steps 5362 - time 515.67s, valid loss 0.27599646 2024-04-24 06:33:28,739 - valid fluorescence spearman p 0.7071, mae 0.0827, number of correct prediction 5362 2024-04-24 06:33:32,365 - new best spearman for fluorescence: 0.7071 2024-04-24 06:33:32,365 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth 2024-04-24 06:34:59,058 - evaluation dataset 2 - steps 937 - time 86.69s, valid loss 0.485428 2024-04-24 06:34:59,058 - valid protein_ligand_affinity rmse 1.5416, number of correct prediction 937 2024-04-24 07:03:42,895 - epoch 20/64 - steps 74, - time 1723.38s, train loss 0.20214989 2024-04-24 07:03:42,896 - train fluorescence spearman p 0.3427, mae 0.0965, number of correct prediction 21332 2024-04-24 07:03:42,896 - train protein_ligand_affinity rmse 1.2729, number of correct prediction 16345 2024-04-24 07:12:20,156 - evaluation dataset 1 - steps 5362 - time 517.13s, valid loss 0.26495267 2024-04-24 07:12:20,157 - valid fluorescence spearman p 0.7177, mae 0.0764, number of correct prediction 5362 2024-04-24 07:12:23,811 - new best spearman for fluorescence: 0.7177 2024-04-24 07:12:23,811 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth 2024-04-24 07:13:51,625 - evaluation dataset 2 - steps 937 - time 87.81s, valid loss 0.49065071 2024-04-24 07:13:51,626 - valid protein_ligand_affinity rmse 1.5809, number of correct prediction 937 2024-04-24 07:42:35,641 - epoch 21/64 - steps 74, - time 1723.55s, train loss 0.19939082 2024-04-24 07:42:35,641 - train fluorescence spearman p 0.3877, mae 0.0909, number of correct prediction 21336 2024-04-24 07:42:35,641 - train protein_ligand_affinity rmse 1.2534, number of correct prediction 16355 2024-04-24 07:51:13,106 - evaluation dataset 1 - steps 5362 - time 517.34s, valid loss 0.26861078 2024-04-24 07:51:13,106 - valid fluorescence spearman p 0.7293, mae 0.0723, number of correct prediction 5362 2024-04-24 07:51:16,747 - new best spearman for fluorescence: 0.7293 2024-04-24 07:51:16,748 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth 2024-04-24 07:52:44,370 - evaluation dataset 2 - steps 937 - time 87.62s, valid loss 0.50871102 2024-04-24 07:52:44,370 - valid protein_ligand_affinity rmse 1.5833, number of correct prediction 937 2024-04-24 08:21:28,795 - epoch 22/64 - steps 74, - time 1723.95s, train loss 0.19681201 2024-04-24 08:21:28,796 - train fluorescence spearman p 0.3994, mae 0.0884, number of correct prediction 21339 2024-04-24 08:21:28,796 - train protein_ligand_affinity rmse 1.2258, number of correct prediction 16355 2024-04-24 08:29:58,161 - evaluation dataset 1 - steps 5362 - time 509.23s, valid loss 0.29024883 2024-04-24 08:29:58,162 - valid fluorescence spearman p 0.7328, mae 0.0722, number of correct prediction 5362 2024-04-24 08:30:01,751 - new best spearman for fluorescence: 0.7328 2024-04-24 08:30:01,752 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth 2024-04-24 08:31:29,191 - evaluation dataset 2 - steps 937 - time 87.44s, valid loss 0.52734492 2024-04-24 08:31:29,191 - valid protein_ligand_affinity rmse 1.6146, number of correct prediction 937 2024-04-24 09:00:14,841 - epoch 23/64 - steps 74, - time 1725.18s, train loss 0.19414729 2024-04-24 09:00:14,841 - train fluorescence spearman p 0.4287, mae 0.0863, number of correct prediction 21342 2024-04-24 09:00:14,841 - train protein_ligand_affinity rmse 1.2061, number of correct prediction 16358 2024-04-24 09:08:48,086 - evaluation dataset 1 - steps 5362 - time 513.12s, valid loss 0.27905499 2024-04-24 09:08:48,087 - valid fluorescence spearman p 0.7558, mae 0.0638, number of correct prediction 5362 2024-04-24 09:08:51,695 - new best spearman for fluorescence: 0.7558 2024-04-24 09:08:51,695 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth 2024-04-24 09:10:18,676 - evaluation dataset 2 - steps 937 - time 86.98s, valid loss 0.5469175 2024-04-24 09:10:18,676 - valid protein_ligand_affinity rmse 1.5456, number of correct prediction 937 2024-04-24 09:39:12,538 - epoch 24/64 - steps 74, - time 1733.38s, train loss 0.19228996 2024-04-24 09:39:12,538 - train fluorescence spearman p 0.4416, mae 0.0828, number of correct prediction 21342 2024-04-24 09:39:12,539 - train protein_ligand_affinity rmse 1.1822, number of correct prediction 16369 2024-04-24 09:48:00,238 - evaluation dataset 1 - steps 5362 - time 527.56s, valid loss 0.26413901 2024-04-24 09:48:00,238 - valid fluorescence spearman p 0.7571, mae 0.0656, number of correct prediction 5362 2024-04-24 09:48:04,165 - new best spearman for fluorescence: 0.7571 2024-04-24 09:48:04,166 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth 2024-04-24 09:49:32,402 - evaluation dataset 2 - steps 937 - time 88.23s, valid loss 0.55598276 2024-04-24 09:49:32,403 - valid protein_ligand_affinity rmse 1.5879, number of correct prediction 936 2024-04-24 10:18:31,815 - epoch 25/64 - steps 74, - time 1738.93s, train loss 0.18951963 2024-04-24 10:18:31,815 - train fluorescence spearman p 0.4591, mae 0.0812, number of correct prediction 21359 2024-04-24 10:18:31,815 - train protein_ligand_affinity rmse 1.1784, number of correct prediction 16367 2024-04-24 10:27:12,168 - evaluation dataset 1 - steps 5362 - time 520.22s, valid loss 0.28026056 2024-04-24 10:27:12,168 - valid fluorescence spearman p 0.7559, mae 0.0653, number of correct prediction 5362 2024-04-24 10:28:40,458 - evaluation dataset 2 - steps 937 - time 88.29s, valid loss 0.57510698 2024-04-24 10:28:40,458 - valid protein_ligand_affinity rmse 1.5547, number of correct prediction 937 2024-04-24 10:57:40,216 - epoch 26/64 - steps 74, - time 1739.27s, train loss 0.18771433 2024-04-24 10:57:40,217 - train fluorescence spearman p 0.4716, mae 0.0811, number of correct prediction 21359 2024-04-24 10:57:40,217 - train protein_ligand_affinity rmse 1.1456, number of correct prediction 16374 2024-04-24 11:06:28,006 - evaluation dataset 1 - steps 5362 - time 527.65s, valid loss 0.26453754 2024-04-24 11:06:28,006 - valid fluorescence spearman p 0.7671, mae 0.0625, number of correct prediction 5362 2024-04-24 11:06:31,686 - new best spearman for fluorescence: 0.7671 2024-04-24 11:06:31,687 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth 2024-04-24 11:08:00,440 - evaluation dataset 2 - steps 937 - time 88.75s, valid loss 0.59197946 2024-04-24 11:08:00,441 - valid protein_ligand_affinity rmse 1.6012, number of correct prediction 937 2024-04-24 11:37:01,177 - epoch 27/64 - steps 74, - time 1740.25s, train loss 0.18599052 2024-04-24 11:37:01,177 - train fluorescence spearman p 0.4761, mae 0.0792, number of correct prediction 21390 2024-04-24 11:37:01,178 - train protein_ligand_affinity rmse 1.1379, number of correct prediction 16379 2024-04-24 11:45:46,763 - evaluation dataset 1 - steps 5362 - time 525.45s, valid loss 0.26832907 2024-04-24 11:45:46,763 - valid fluorescence spearman p 0.7739, mae 0.0651, number of correct prediction 5362 2024-04-24 11:45:50,470 - new best spearman for fluorescence: 0.7739 2024-04-24 11:45:50,470 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth 2024-04-24 11:47:19,504 - evaluation dataset 2 - steps 937 - time 89.03s, valid loss 0.59706941 2024-04-24 11:47:19,504 - valid protein_ligand_affinity rmse 1.5544, number of correct prediction 937 2024-04-24 12:16:17,660 - epoch 28/64 - steps 74, - time 1737.67s, train loss 0.18390842 2024-04-24 12:16:17,660 - train fluorescence spearman p 0.4878, mae 0.0782, number of correct prediction 21395 2024-04-24 12:16:17,660 - train protein_ligand_affinity rmse 1.0978, number of correct prediction 16385 2024-04-24 12:25:04,010 - evaluation dataset 1 - steps 5362 - time 526.21s, valid loss 0.2646761 2024-04-24 12:25:04,011 - valid fluorescence spearman p 0.7751, mae 0.0601, number of correct prediction 5362 2024-04-24 12:25:07,639 - new best spearman for fluorescence: 0.7751 2024-04-24 12:25:07,640 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth 2024-04-24 12:26:35,859 - evaluation dataset 2 - steps 937 - time 88.22s, valid loss 0.62799895 2024-04-24 12:26:35,859 - valid protein_ligand_affinity rmse 1.5881, number of correct prediction 936 2024-04-24 12:55:37,352 - epoch 29/64 - steps 74, - time 1740.99s, train loss 0.18243873 2024-04-24 12:55:37,353 - train fluorescence spearman p 0.4877, mae 0.0774, number of correct prediction 21392 2024-04-24 12:55:37,353 - train protein_ligand_affinity rmse 1.09, number of correct prediction 16384 2024-04-24 13:04:15,802 - evaluation dataset 1 - steps 5362 - time 518.31s, valid loss 0.2660839 2024-04-24 13:04:15,803 - valid fluorescence spearman p 0.776, mae 0.0661, number of correct prediction 5362 2024-04-24 13:04:19,449 - new best spearman for fluorescence: 0.776 2024-04-24 13:04:19,450 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth 2024-04-24 13:05:46,492 - evaluation dataset 2 - steps 937 - time 87.04s, valid loss 0.63292785 2024-04-24 13:05:46,493 - valid protein_ligand_affinity rmse 1.59, number of correct prediction 937 2024-04-24 13:34:30,004 - epoch 30/64 - steps 74, - time 1723.03s, train loss 0.18076425 2024-04-24 13:34:30,007 - train fluorescence spearman p 0.5095, mae 0.0747, number of correct prediction 21395 2024-04-24 13:34:30,007 - train protein_ligand_affinity rmse 1.1062, number of correct prediction 16387 2024-04-24 13:43:07,552 - evaluation dataset 1 - steps 5362 - time 517.42s, valid loss 0.26559717 2024-04-24 13:43:07,553 - valid fluorescence spearman p 0.771, mae 0.065, number of correct prediction 5362 2024-04-24 13:44:35,020 - evaluation dataset 2 - steps 937 - time 87.47s, valid loss 0.64563682 2024-04-24 13:44:35,021 - valid protein_ligand_affinity rmse 1.5618, number of correct prediction 936 2024-04-24 14:13:21,424 - epoch 31/64 - steps 74, - time 1725.92s, train loss 0.17943405 2024-04-24 14:13:21,424 - train fluorescence spearman p 0.5143, mae 0.0751, number of correct prediction 21400 2024-04-24 14:13:21,424 - train protein_ligand_affinity rmse 1.0672, number of correct prediction 16394 2024-04-24 14:22:02,347 - evaluation dataset 1 - steps 5362 - time 520.79s, valid loss 0.26183076 2024-04-24 14:22:02,347 - valid fluorescence spearman p 0.7865, mae 0.0578, number of correct prediction 5362 2024-04-24 14:22:06,317 - new best spearman for fluorescence: 0.7865 2024-04-24 14:22:06,317 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth 2024-04-24 14:23:33,087 - evaluation dataset 2 - steps 937 - time 86.77s, valid loss 0.64176662 2024-04-24 14:23:33,088 - valid protein_ligand_affinity rmse 1.6134, number of correct prediction 937 2024-04-24 14:52:16,192 - epoch 32/64 - steps 74, - time 1722.63s, train loss 0.17794457 2024-04-24 14:52:16,194 - train fluorescence spearman p 0.5177, mae 0.0749, number of correct prediction 21406 2024-04-24 14:52:16,194 - train protein_ligand_affinity rmse 1.0462, number of correct prediction 16397 2024-04-24 15:00:55,593 - evaluation dataset 1 - steps 5362 - time 519.27s, valid loss 0.26550934 2024-04-24 15:00:55,595 - valid fluorescence spearman p 0.7887, mae 0.0578, number of correct prediction 5362 2024-04-24 15:00:59,240 - new best spearman for fluorescence: 0.7887 2024-04-24 15:00:59,241 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth 2024-04-24 15:02:26,287 - evaluation dataset 2 - steps 937 - time 87.04s, valid loss 0.66655145 2024-04-24 15:02:26,287 - valid protein_ligand_affinity rmse 1.6225, number of correct prediction 935 2024-04-24 15:31:18,431 - epoch 33/64 - steps 74, - time 1731.66s, train loss 0.1765543 2024-04-24 15:31:18,432 - train fluorescence spearman p 0.5207, mae 0.0752, number of correct prediction 21406 2024-04-24 15:31:18,432 - train protein_ligand_affinity rmse 1.0498, number of correct prediction 16396 2024-04-24 15:39:54,166 - evaluation dataset 1 - steps 5362 - time 515.61s, valid loss 0.27501572 2024-04-24 15:39:54,167 - valid fluorescence spearman p 0.7892, mae 0.0612, number of correct prediction 5362 2024-04-24 15:39:58,158 - new best spearman for fluorescence: 0.7892 2024-04-24 15:39:58,158 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth 2024-04-24 15:41:24,840 - evaluation dataset 2 - steps 937 - time 86.68s, valid loss 0.67931674 2024-04-24 15:41:24,841 - valid protein_ligand_affinity rmse 1.6178, number of correct prediction 937 2024-04-24 16:10:11,001 - epoch 34/64 - steps 74, - time 1725.68s, train loss 0.17534132 2024-04-24 16:10:11,002 - train fluorescence spearman p 0.5191, mae 0.074, number of correct prediction 21400 2024-04-24 16:10:11,002 - train protein_ligand_affinity rmse 1.0417, number of correct prediction 16405 2024-04-24 16:18:42,075 - evaluation dataset 1 - steps 5362 - time 510.94s, valid loss 0.28397203 2024-04-24 16:18:42,075 - valid fluorescence spearman p 0.7887, mae 0.0567, number of correct prediction 5362 2024-04-24 16:20:08,811 - evaluation dataset 2 - steps 937 - time 86.73s, valid loss 0.69070142 2024-04-24 16:20:08,812 - valid protein_ligand_affinity rmse 1.6397, number of correct prediction 936 2024-04-24 16:48:59,775 - epoch 35/64 - steps 74, - time 1730.49s, train loss 0.17428335 2024-04-24 16:48:59,776 - train fluorescence spearman p 0.5218, mae 0.074, number of correct prediction 21401 2024-04-24 16:48:59,776 - train protein_ligand_affinity rmse 1.0247, number of correct prediction 16398 2024-04-24 16:57:37,731 - evaluation dataset 1 - steps 5362 - time 517.82s, valid loss 0.27016212 2024-04-24 16:57:37,731 - valid fluorescence spearman p 0.7948, mae 0.0569, number of correct prediction 5362 2024-04-24 16:57:41,331 - new best spearman for fluorescence: 0.7948 2024-04-24 16:57:41,331 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth 2024-04-24 16:59:08,220 - evaluation dataset 2 - steps 937 - time 86.89s, valid loss 0.70223789 2024-04-24 16:59:08,221 - valid protein_ligand_affinity rmse 1.5903, number of correct prediction 936 2024-04-24 17:27:54,899 - epoch 36/64 - steps 74, - time 1726.2s, train loss 0.17270786 2024-04-24 17:27:54,899 - train fluorescence spearman p 0.5287, mae 0.0732, number of correct prediction 21406 2024-04-24 17:27:54,899 - train protein_ligand_affinity rmse 1.0006, number of correct prediction 16400 2024-04-24 17:36:32,975 - evaluation dataset 1 - steps 5362 - time 517.94s, valid loss 0.26044182 2024-04-24 17:36:32,975 - valid fluorescence spearman p 0.7981, mae 0.0554, number of correct prediction 5362 2024-04-24 17:36:36,583 - new best spearman for fluorescence: 0.7981 2024-04-24 17:36:36,583 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth 2024-04-24 17:38:03,332 - evaluation dataset 2 - steps 937 - time 86.75s, valid loss 0.71405352 2024-04-24 17:38:03,332 - valid protein_ligand_affinity rmse 1.6076, number of correct prediction 937 2024-04-24 18:06:54,539 - epoch 37/64 - steps 74, - time 1730.72s, train loss 0.17158045 2024-04-24 18:06:54,540 - train fluorescence spearman p 0.5382, mae 0.0721, number of correct prediction 21409 2024-04-24 18:06:54,540 - train protein_ligand_affinity rmse 0.9873, number of correct prediction 16404 2024-04-24 18:15:21,679 - evaluation dataset 1 - steps 5362 - time 507.0s, valid loss 0.28880397 2024-04-24 18:15:21,681 - valid fluorescence spearman p 0.7927, mae 0.055, number of correct prediction 5362 2024-04-24 18:16:48,715 - evaluation dataset 2 - steps 937 - time 87.03s, valid loss 0.73979363 2024-04-24 18:16:48,716 - valid protein_ligand_affinity rmse 1.6679, number of correct prediction 937 2024-04-24 18:45:32,022 - epoch 38/64 - steps 74, - time 1722.82s, train loss 0.1705308 2024-04-24 18:45:32,023 - train fluorescence spearman p 0.5376, mae 0.0714, number of correct prediction 21414 2024-04-24 18:45:32,023 - train protein_ligand_affinity rmse 0.9891, number of correct prediction 16407 2024-04-24 18:54:03,902 - evaluation dataset 1 - steps 5362 - time 511.75s, valid loss 0.277389 2024-04-24 18:54:03,903 - valid fluorescence spearman p 0.7958, mae 0.0539, number of correct prediction 5362 2024-04-24 18:55:31,403 - evaluation dataset 2 - steps 937 - time 87.5s, valid loss 0.74493344 2024-04-24 18:55:31,403 - valid protein_ligand_affinity rmse 1.6158, number of correct prediction 937 2024-04-24 19:24:13,208 - epoch 39/64 - steps 74, - time 1721.32s, train loss 0.16945288 2024-04-24 19:24:13,208 - train fluorescence spearman p 0.543, mae 0.0709, number of correct prediction 21414 2024-04-24 19:24:13,208 - train protein_ligand_affinity rmse 0.969, number of correct prediction 16405 2024-04-24 19:32:50,963 - evaluation dataset 1 - steps 5362 - time 517.62s, valid loss 0.26230027 2024-04-24 19:32:50,963 - valid fluorescence spearman p 0.7962, mae 0.056, number of correct prediction 5362 2024-04-24 19:34:18,185 - evaluation dataset 2 - steps 937 - time 87.22s, valid loss 0.74371419 2024-04-24 19:34:18,186 - valid protein_ligand_affinity rmse 1.6237, number of correct prediction 937 2024-04-24 20:03:00,856 - epoch 40/64 - steps 74, - time 1722.19s, train loss 0.16848099 2024-04-24 20:03:00,858 - train fluorescence spearman p 0.5337, mae 0.0714, number of correct prediction 21409 2024-04-24 20:03:00,858 - train protein_ligand_affinity rmse 0.9559, number of correct prediction 16412 2024-04-24 20:11:37,686 - evaluation dataset 1 - steps 5362 - time 516.69s, valid loss 0.2633789 2024-04-24 20:11:37,686 - valid fluorescence spearman p 0.7965, mae 0.0594, number of correct prediction 5362 2024-04-24 20:13:05,327 - evaluation dataset 2 - steps 937 - time 87.64s, valid loss 0.76292957 2024-04-24 20:13:05,327 - valid protein_ligand_affinity rmse 1.615, number of correct prediction 937 2024-04-24 20:41:50,171 - epoch 41/64 - steps 74, - time 1724.35s, train loss 0.16790813 2024-04-24 20:41:50,172 - train fluorescence spearman p 0.5418, mae 0.0714, number of correct prediction 21413 2024-04-24 20:41:50,172 - train protein_ligand_affinity rmse 0.9411, number of correct prediction 16408 2024-04-24 20:50:28,126 - evaluation dataset 1 - steps 5362 - time 517.82s, valid loss 0.2634921 2024-04-24 20:50:28,126 - valid fluorescence spearman p 0.7999, mae 0.0536, number of correct prediction 5362 2024-04-24 20:50:31,778 - new best spearman for fluorescence: 0.7999 2024-04-24 20:50:31,778 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth 2024-04-24 20:51:59,336 - evaluation dataset 2 - steps 937 - time 87.56s, valid loss 0.76767351 2024-04-24 20:51:59,336 - valid protein_ligand_affinity rmse 1.608, number of correct prediction 937 2024-04-24 21:20:44,399 - epoch 42/64 - steps 74, - time 1724.22s, train loss 0.16692544 2024-04-24 21:20:44,400 - train fluorescence spearman p 0.5474, mae 0.0711, number of correct prediction 21415 2024-04-24 21:20:44,400 - train protein_ligand_affinity rmse 0.9391, number of correct prediction 16412 2024-04-24 21:29:22,814 - evaluation dataset 1 - steps 5362 - time 518.28s, valid loss 0.26265975 2024-04-24 21:29:22,814 - valid fluorescence spearman p 0.7964, mae 0.0564, number of correct prediction 5362 2024-04-24 21:30:50,051 - evaluation dataset 2 - steps 937 - time 87.23s, valid loss 0.77233891 2024-04-24 21:30:50,051 - valid protein_ligand_affinity rmse 1.6378, number of correct prediction 937 2024-04-24 21:59:35,662 - epoch 43/64 - steps 74, - time 1725.13s, train loss 0.16589282 2024-04-24 21:59:35,662 - train fluorescence spearman p 0.5492, mae 0.0703, number of correct prediction 21415 2024-04-24 21:59:35,662 - train protein_ligand_affinity rmse 0.9256, number of correct prediction 16410 2024-04-24 22:08:11,387 - evaluation dataset 1 - steps 5362 - time 515.59s, valid loss 0.26818864 2024-04-24 22:08:11,387 - valid fluorescence spearman p 0.8008, mae 0.0522, number of correct prediction 5362 2024-04-24 22:08:14,987 - new best spearman for fluorescence: 0.8008 2024-04-24 22:08:14,988 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth 2024-04-24 22:09:42,128 - evaluation dataset 2 - steps 937 - time 87.14s, valid loss 0.77507497 2024-04-24 22:09:42,128 - valid protein_ligand_affinity rmse 1.5753, number of correct prediction 937 2024-04-24 22:38:27,699 - epoch 44/64 - steps 74, - time 1725.09s, train loss 0.16546213 2024-04-24 22:38:27,700 - train fluorescence spearman p 0.5492, mae 0.0704, number of correct prediction 21413 2024-04-24 22:38:27,700 - train protein_ligand_affinity rmse 0.9221, number of correct prediction 16411 2024-04-24 22:47:03,079 - evaluation dataset 1 - steps 5362 - time 515.25s, valid loss 0.27265057 2024-04-24 22:47:03,080 - valid fluorescence spearman p 0.7955, mae 0.0568, number of correct prediction 5362 2024-04-24 22:48:30,674 - evaluation dataset 2 - steps 937 - time 87.59s, valid loss 0.79088709 2024-04-24 22:48:30,674 - valid protein_ligand_affinity rmse 1.5976, number of correct prediction 937 2024-04-24 23:17:12,460 - epoch 45/64 - steps 74, - time 1721.3s, train loss 0.16450797 2024-04-24 23:17:12,461 - train fluorescence spearman p 0.551, mae 0.0698, number of correct prediction 21415 2024-04-24 23:17:12,461 - train protein_ligand_affinity rmse 0.8968, number of correct prediction 16413 2024-04-24 23:25:49,129 - evaluation dataset 1 - steps 5362 - time 516.53s, valid loss 0.26331427 2024-04-24 23:25:49,129 - valid fluorescence spearman p 0.8038, mae 0.0528, number of correct prediction 5362 2024-04-24 23:25:52,716 - new best spearman for fluorescence: 0.8038 2024-04-24 23:25:52,716 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth 2024-04-24 23:27:19,936 - evaluation dataset 2 - steps 937 - time 87.22s, valid loss 0.79558878 2024-04-24 23:27:19,936 - valid protein_ligand_affinity rmse 1.6111, number of correct prediction 937 2024-04-24 23:56:04,702 - epoch 46/64 - steps 74, - time 1724.28s, train loss 0.1640956 2024-04-24 23:56:04,703 - train fluorescence spearman p 0.5529, mae 0.07, number of correct prediction 21412 2024-04-24 23:56:04,703 - train protein_ligand_affinity rmse 0.8948, number of correct prediction 16412 2024-04-25 00:04:37,063 - evaluation dataset 1 - steps 5362 - time 512.23s, valid loss 0.27995543 2024-04-25 00:04:37,064 - valid fluorescence spearman p 0.8063, mae 0.055, number of correct prediction 5362 2024-04-25 00:04:40,992 - new best spearman for fluorescence: 0.8063 2024-04-25 00:04:40,992 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth 2024-04-25 00:06:07,943 - evaluation dataset 2 - steps 937 - time 86.95s, valid loss 0.80359938 2024-04-25 00:06:07,943 - valid protein_ligand_affinity rmse 1.6148, number of correct prediction 937 2024-04-25 00:35:27,957 - epoch 47/64 - steps 74, - time 1759.53s, train loss 0.16325165 2024-04-25 00:35:28,001 - train fluorescence spearman p 0.5544, mae 0.069, number of correct prediction 21419 2024-04-25 00:35:28,001 - train protein_ligand_affinity rmse 0.9099, number of correct prediction 16418 2024-04-25 00:44:04,068 - evaluation dataset 1 - steps 5362 - time 515.93s, valid loss 0.26557804 2024-04-25 00:44:04,068 - valid fluorescence spearman p 0.8069, mae 0.0537, number of correct prediction 5362 2024-04-25 00:44:07,718 - new best spearman for fluorescence: 0.8069 2024-04-25 00:44:07,718 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth 2024-04-25 00:45:35,739 - evaluation dataset 2 - steps 937 - time 88.02s, valid loss 0.80927948 2024-04-25 00:45:35,739 - valid protein_ligand_affinity rmse 1.5859, number of correct prediction 937 2024-04-25 01:14:19,377 - epoch 48/64 - steps 74, - time 1723.15s, train loss 0.16271829 2024-04-25 01:14:19,378 - train fluorescence spearman p 0.5579, mae 0.0682, number of correct prediction 21418 2024-04-25 01:14:19,378 - train protein_ligand_affinity rmse 0.8895, number of correct prediction 16418 2024-04-25 01:22:55,562 - evaluation dataset 1 - steps 5362 - time 516.05s, valid loss 0.26706105 2024-04-25 01:22:55,563 - valid fluorescence spearman p 0.8035, mae 0.0538, number of correct prediction 5362 2024-04-25 01:24:22,821 - evaluation dataset 2 - steps 937 - time 87.26s, valid loss 0.81663383 2024-04-25 01:24:22,822 - valid protein_ligand_affinity rmse 1.6101, number of correct prediction 937 2024-04-25 01:53:04,223 - epoch 49/64 - steps 74, - time 1720.91s, train loss 0.16252164 2024-04-25 01:53:04,223 - train fluorescence spearman p 0.5551, mae 0.0711, number of correct prediction 21417 2024-04-25 01:53:04,224 - train protein_ligand_affinity rmse 0.878, number of correct prediction 16414 2024-04-25 02:01:40,408 - evaluation dataset 1 - steps 5362 - time 516.05s, valid loss 0.26405327 2024-04-25 02:01:40,409 - valid fluorescence spearman p 0.8072, mae 0.0534, number of correct prediction 5362 2024-04-25 02:01:44,020 - new best spearman for fluorescence: 0.8072 2024-04-25 02:01:44,021 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth 2024-04-25 02:03:11,503 - evaluation dataset 2 - steps 937 - time 87.48s, valid loss 0.81880274 2024-04-25 02:03:11,503 - valid protein_ligand_affinity rmse 1.6255, number of correct prediction 937 2024-04-25 02:31:53,220 - epoch 50/64 - steps 74, - time 1721.23s, train loss 0.16188637 2024-04-25 02:31:53,221 - train fluorescence spearman p 0.5586, mae 0.0684, number of correct prediction 21423 2024-04-25 02:31:53,221 - train protein_ligand_affinity rmse 0.8849, number of correct prediction 16417 2024-04-25 02:40:29,293 - evaluation dataset 1 - steps 5362 - time 515.94s, valid loss 0.26514064 2024-04-25 02:40:29,294 - valid fluorescence spearman p 0.8064, mae 0.0526, number of correct prediction 5362 2024-04-25 02:41:56,584 - evaluation dataset 2 - steps 937 - time 87.29s, valid loss 0.82734559 2024-04-25 02:41:56,584 - valid protein_ligand_affinity rmse 1.6036, number of correct prediction 937 2024-04-25 03:10:38,296 - epoch 51/64 - steps 74, - time 1721.22s, train loss 0.16113841 2024-04-25 03:10:38,296 - train fluorescence spearman p 0.5583, mae 0.0684, number of correct prediction 21423 2024-04-25 03:10:38,296 - train protein_ligand_affinity rmse 0.873, number of correct prediction 16424 2024-04-25 03:19:13,821 - evaluation dataset 1 - steps 5362 - time 515.39s, valid loss 0.26815863 2024-04-25 03:19:13,821 - valid fluorescence spearman p 0.8064, mae 0.0541, number of correct prediction 5362 2024-04-25 03:20:41,218 - evaluation dataset 2 - steps 937 - time 87.39s, valid loss 0.82859719 2024-04-25 03:20:41,219 - valid protein_ligand_affinity rmse 1.6139, number of correct prediction 937 2024-04-25 03:49:25,713 - epoch 52/64 - steps 74, - time 1724.01s, train loss 0.16101279 2024-04-25 03:49:25,713 - train fluorescence spearman p 0.5549, mae 0.0689, number of correct prediction 21417 2024-04-25 03:49:25,713 - train protein_ligand_affinity rmse 0.8624, number of correct prediction 16420 2024-04-25 03:57:55,017 - evaluation dataset 1 - steps 5362 - time 509.17s, valid loss 0.28727903 2024-04-25 03:57:55,017 - valid fluorescence spearman p 0.8051, mae 0.0518, number of correct prediction 5362 2024-04-25 03:59:23,042 - evaluation dataset 2 - steps 937 - time 88.02s, valid loss 0.83487249 2024-04-25 03:59:23,043 - valid protein_ligand_affinity rmse 1.6211, number of correct prediction 937 2024-04-25 04:28:06,662 - epoch 53/64 - steps 74, - time 1723.13s, train loss 0.16030695 2024-04-25 04:28:06,663 - train fluorescence spearman p 0.5569, mae 0.067, number of correct prediction 21418 2024-04-25 04:28:06,663 - train protein_ligand_affinity rmse 0.849, number of correct prediction 16418 2024-04-25 04:36:42,522 - evaluation dataset 1 - steps 5362 - time 515.72s, valid loss 0.26718268 2024-04-25 04:36:42,522 - valid fluorescence spearman p 0.8068, mae 0.0527, number of correct prediction 5362 2024-04-25 04:38:10,105 - evaluation dataset 2 - steps 937 - time 87.58s, valid loss 0.83682942 2024-04-25 04:38:10,106 - valid protein_ligand_affinity rmse 1.6073, number of correct prediction 937 2024-04-25 05:06:52,937 - epoch 54/64 - steps 74, - time 1722.35s, train loss 0.16033627 2024-04-25 05:06:52,937 - train fluorescence spearman p 0.5507, mae 0.0697, number of correct prediction 21423 2024-04-25 05:06:52,937 - train protein_ligand_affinity rmse 0.8532, number of correct prediction 16416 2024-04-25 05:15:27,491 - evaluation dataset 1 - steps 5362 - time 514.42s, valid loss 0.26893475 2024-04-25 05:15:27,492 - valid fluorescence spearman p 0.8053, mae 0.053, number of correct prediction 5362 2024-04-25 05:16:55,187 - evaluation dataset 2 - steps 937 - time 87.69s, valid loss 0.84278957 2024-04-25 05:16:55,188 - valid protein_ligand_affinity rmse 1.6098, number of correct prediction 937 2024-04-25 05:45:40,015 - epoch 55/64 - steps 74, - time 1724.34s, train loss 0.15963855 2024-04-25 05:45:40,015 - train fluorescence spearman p 0.5629, mae 0.0686, number of correct prediction 21423 2024-04-25 05:45:40,015 - train protein_ligand_affinity rmse 0.8447, number of correct prediction 16425 2024-04-25 05:54:16,679 - evaluation dataset 1 - steps 5362 - time 516.52s, valid loss 0.26523625 2024-04-25 05:54:16,680 - valid fluorescence spearman p 0.8093, mae 0.0519, number of correct prediction 5362 2024-04-25 05:54:20,283 - new best spearman for fluorescence: 0.8093 2024-04-25 05:54:20,283 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth 2024-04-25 05:55:47,423 - evaluation dataset 2 - steps 937 - time 87.14s, valid loss 0.8458053 2024-04-25 05:55:47,424 - valid protein_ligand_affinity rmse 1.6022, number of correct prediction 937 2024-04-25 06:24:32,161 - epoch 56/64 - steps 74, - time 1724.25s, train loss 0.15939143 2024-04-25 06:24:32,161 - train fluorescence spearman p 0.5667, mae 0.0683, number of correct prediction 21426 2024-04-25 06:24:32,162 - train protein_ligand_affinity rmse 0.8603, number of correct prediction 16421 2024-04-25 06:33:04,458 - evaluation dataset 1 - steps 5362 - time 512.16s, valid loss 0.27898281 2024-04-25 06:33:04,458 - valid fluorescence spearman p 0.8085, mae 0.0522, number of correct prediction 5362 2024-04-25 06:34:32,397 - evaluation dataset 2 - steps 937 - time 87.94s, valid loss 0.84630085 2024-04-25 06:34:32,398 - valid protein_ligand_affinity rmse 1.6281, number of correct prediction 937 2024-04-25 07:03:17,219 - epoch 57/64 - steps 74, - time 1724.33s, train loss 0.15916774 2024-04-25 07:03:17,219 - train fluorescence spearman p 0.5655, mae 0.0679, number of correct prediction 21424 2024-04-25 07:03:17,219 - train protein_ligand_affinity rmse 0.8474, number of correct prediction 16426 2024-04-25 07:11:52,044 - evaluation dataset 1 - steps 5362 - time 514.69s, valid loss 0.27195422 2024-04-25 07:11:52,044 - valid fluorescence spearman p 0.8067, mae 0.0527, number of correct prediction 5362 2024-04-25 07:13:19,974 - evaluation dataset 2 - steps 937 - time 87.93s, valid loss 0.85326967 2024-04-25 07:13:19,974 - valid protein_ligand_affinity rmse 1.5977, number of correct prediction 937 2024-04-25 07:42:04,247 - epoch 58/64 - steps 74, - time 1723.79s, train loss 0.15899544 2024-04-25 07:42:04,247 - train fluorescence spearman p 0.5601, mae 0.068, number of correct prediction 21420 2024-04-25 07:42:04,247 - train protein_ligand_affinity rmse 0.8518, number of correct prediction 16416 2024-04-25 07:50:39,653 - evaluation dataset 1 - steps 5362 - time 515.27s, valid loss 0.27020273 2024-04-25 07:50:39,653 - valid fluorescence spearman p 0.8058, mae 0.0515, number of correct prediction 5362 2024-04-25 07:52:06,793 - evaluation dataset 2 - steps 937 - time 87.14s, valid loss 0.85190319 2024-04-25 07:52:06,794 - valid protein_ligand_affinity rmse 1.6069, number of correct prediction 937 2024-04-25 08:20:52,391 - epoch 59/64 - steps 74, - time 1725.11s, train loss 0.15877057 2024-04-25 08:20:52,391 - train fluorescence spearman p 0.561, mae 0.0681, number of correct prediction 21423 2024-04-25 08:20:52,391 - train protein_ligand_affinity rmse 0.8541, number of correct prediction 16421 2024-04-25 08:29:25,285 - evaluation dataset 1 - steps 5362 - time 512.76s, valid loss 0.27956267 2024-04-25 08:29:25,285 - valid fluorescence spearman p 0.807, mae 0.0518, number of correct prediction 5362 2024-04-25 08:30:52,910 - evaluation dataset 2 - steps 937 - time 87.62s, valid loss 0.85731078 2024-04-25 08:30:52,910 - valid protein_ligand_affinity rmse 1.6039, number of correct prediction 937 2024-04-25 08:59:33,614 - epoch 60/64 - steps 74, - time 1720.21s, train loss 0.15877503 2024-04-25 08:59:33,614 - train fluorescence spearman p 0.5619, mae 0.0681, number of correct prediction 21420 2024-04-25 08:59:33,614 - train protein_ligand_affinity rmse 0.8435, number of correct prediction 16424 2024-04-25 09:08:07,278 - evaluation dataset 1 - steps 5362 - time 513.53s, valid loss 0.272579 2024-04-25 09:08:07,279 - valid fluorescence spearman p 0.8082, mae 0.0523, number of correct prediction 5362 2024-04-25 09:09:34,552 - evaluation dataset 2 - steps 937 - time 87.27s, valid loss 0.85323282 2024-04-25 09:09:34,552 - valid protein_ligand_affinity rmse 1.603, number of correct prediction 937 2024-04-25 09:38:18,108 - epoch 61/64 - steps 74, - time 1723.06s, train loss 0.15843656 2024-04-25 09:38:18,108 - train fluorescence spearman p 0.5607, mae 0.0681, number of correct prediction 21420 2024-04-25 09:38:18,108 - train protein_ligand_affinity rmse 0.8353, number of correct prediction 16422 2024-04-25 09:46:52,624 - evaluation dataset 1 - steps 5362 - time 514.38s, valid loss 0.27055856 2024-04-25 09:46:52,625 - valid fluorescence spearman p 0.8095, mae 0.0521, number of correct prediction 5362 2024-04-25 09:46:56,247 - new best spearman for fluorescence: 0.8095 2024-04-25 09:46:56,247 - saving the best model in /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth 2024-04-25 09:48:23,928 - evaluation dataset 2 - steps 937 - time 87.68s, valid loss 0.85768294 2024-04-25 09:48:23,928 - valid protein_ligand_affinity rmse 1.6088, number of correct prediction 937 2024-04-25 10:17:05,851 - epoch 62/64 - steps 74, - time 1721.43s, train loss 0.15849131 2024-04-25 10:17:05,852 - train fluorescence spearman p 0.5666, mae 0.0682, number of correct prediction 21415 2024-04-25 10:17:05,852 - train protein_ligand_affinity rmse 0.8349, number of correct prediction 16421 2024-04-25 10:25:39,173 - evaluation dataset 1 - steps 5362 - time 513.18s, valid loss 0.27462204 2024-04-25 10:25:39,173 - valid fluorescence spearman p 0.8088, mae 0.0524, number of correct prediction 5362 2024-04-25 10:27:06,343 - evaluation dataset 2 - steps 937 - time 87.17s, valid loss 0.85703334 2024-04-25 10:27:06,343 - valid protein_ligand_affinity rmse 1.604, number of correct prediction 937 2024-04-25 10:55:48,798 - epoch 63/64 - steps 74, - time 1721.97s, train loss 0.15831077 2024-04-25 10:55:48,799 - train fluorescence spearman p 0.5677, mae 0.0671, number of correct prediction 21420 2024-04-25 10:55:48,799 - train protein_ligand_affinity rmse 0.8331, number of correct prediction 16423 2024-04-25 11:04:22,626 - evaluation dataset 1 - steps 5362 - time 513.69s, valid loss 0.2765654 2024-04-25 11:04:22,627 - valid fluorescence spearman p 0.8092, mae 0.0516, number of correct prediction 5362 2024-04-25 11:05:50,243 - evaluation dataset 2 - steps 937 - time 87.61s, valid loss 0.86216017 2024-04-25 11:05:50,244 - valid protein_ligand_affinity rmse 1.6137, number of correct prediction 937 2024-04-25 11:34:24,608 - epoch 64/64 - steps 74, - time 1713.87s, train loss 0.15846319 2024-04-25 11:34:24,608 - train fluorescence spearman p 0.5597, mae 0.0683, number of correct prediction 21424 2024-04-25 11:34:24,608 - train protein_ligand_affinity rmse 0.8545, number of correct prediction 16420 2024-04-25 11:42:59,257 - evaluation dataset 1 - steps 5362 - time 514.51s, valid loss 0.27274188 2024-04-25 11:42:59,258 - valid fluorescence spearman p 0.8084, mae 0.0515, number of correct prediction 5362 2024-04-25 11:44:26,488 - evaluation dataset 2 - steps 937 - time 87.23s, valid loss 0.85882217 2024-04-25 11:44:26,488 - valid protein_ligand_affinity rmse 1.6054, number of correct prediction 937 2024-04-25 11:47:10,055 - start testing the best validation checkpoints 2024-04-25 11:47:10,057 - testing this checkpoint: /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_fluorescence_spearman.pth 2024-04-25 11:47:12,499 - Loading checkpoint log: 2024-04-25 12:31:15,049 - evaluation dataset 1 - steps 27217 - time 2642.14s, valid loss 0.26784719 2024-04-25 12:31:15,050 - test fluorescence spearman p 0.7766, mae 0.0777, number of correct prediction 27217 2024-04-25 12:31:15,050 - testing this checkpoint: /mnt/pixstor/data/mpngf/projects/JointTraining/results/fluorescence/2024-04-23__18-20-05/checkpoints/best_valid_protein_ligand_affinity_rmse.pth 2024-04-25 12:31:17,542 - Loading checkpoint log: 2024-04-25 12:31:44,414 - evaluation dataset 2 - steps 285 - time 26.83s, valid loss 0.32600775 2024-04-25 12:31:44,414 - test protein_ligand_affinity rmse 1.5574, number of correct prediction 285