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tox21.log
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tox21.log
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Loading Tox21 dataset
Downloading the Tox21 dataset to ./datasets/tox21
Saving http://bioinf.jku.at/research/DeepTox/tox21_dense_train.csv.gz
Saving http://bioinf.jku.at/research/DeepTox/tox21_sparse_train.mtx.gz
Saving http://bioinf.jku.at/research/DeepTox/tox21_dense_test.csv.gz
Saving http://bioinf.jku.at/research/DeepTox/tox21_sparse_test.mtx.gz
Saving http://bioinf.jku.at/research/DeepTox/tox21_labels_train.csv.gz
Saving http://bioinf.jku.at/research/DeepTox/tox21_labels_test.csv.gz
Done
Learning to split
ls outer loop 0 @ 23:44:41 2022/10/17
| generalization gap 4.22 (val 84.45, test 80.23)
| train count 75.4% (7717)
| test count 24.6% (2523)
| train label dist {0: 7406, 1: 311}
| test label dist {0: 2439, 1: 84}
| splitter ep 13 loss 0.0123 (gap 0.0142 ratio 0.0124 label 0.0104)
ls outer loop 1 @ 23:45:23 2022/10/17
| generalization gap 6.51 (val 80.19, test 73.68)
| train count 83.7% (8570)
| test count 16.3% (1670)
| train label dist {0: 8292, 1: 278}
| test label dist {0: 1553, 1: 117}
| splitter ep 9 loss 0.0076 (gap 0.0141 ratio 0.0017 label 0.0070)
ls outer loop 2 @ 23:45:51 2022/10/17
| generalization gap 20.04 (val 87.65, test 67.62)
| train count 75.6% (7741)
| test count 24.4% (2499)
| train label dist {0: 7464, 1: 277}
| test label dist {0: 2381, 1: 118}
| splitter ep 8 loss 0.0050 (gap 0.0083 ratio 0.0019 label 0.0049)
ls outer loop 3 @ 23:46:18 2022/10/17
| generalization gap 46.59 (val 95.11, test 48.53)
| train count 73.6% (7539)
| test count 26.4% (2701)
| train label dist {0: 7284, 1: 255}
| test label dist {0: 2561, 1: 140}
| splitter ep 9 loss 0.0053 (gap 0.0082 ratio 0.0016 label 0.0059)
ls outer loop 4 @ 23:46:53 2022/10/17
| generalization gap 22.42 (val 95.66, test 73.23)
| train count 76.0% (7780)
| test count 24.0% (2460)
| train label dist {0: 7530, 1: 250}
| test label dist {0: 2315, 1: 145}
| splitter ep 6 loss 0.0063 (gap 0.0082 ratio 0.0025 label 0.0080)
ls outer loop 5 @ 23:47:21 2022/10/17
| generalization gap 53.71 (val 99.64, test 45.93)
| train count 74.5% (7624)
| test count 25.5% (2616)
| train label dist {0: 7388, 1: 236}
| test label dist {0: 2457, 1: 159}
| splitter ep 10 loss 0.0069 (gap 0.0081 ratio 0.0025 label 0.0101)
ls outer loop 6 @ 23:47:50 2022/10/17
| generalization gap 16.56 (val 97.29, test 80.73)
| train count 73.8% (7552)
| test count 26.2% (2688)
| train label dist {0: 7320, 1: 232}
| test label dist {0: 2525, 1: 163}
| splitter ep 8 loss 0.0130 (gap 0.0168 ratio 0.0029 label 0.0193)
ls outer loop 7 @ 23:48:18 2022/10/17
| generalization gap 52.79 (val 97.26, test 44.47)
| train count 74.5% (7629)
| test count 25.5% (2611)
| train label dist {0: 7420, 1: 209}
| test label dist {0: 2425, 1: 186}
| splitter ep 8 loss 0.0052 (gap 0.0068 ratio 0.0015 label 0.0073)
ls outer loop 8 @ 23:48:52 2022/10/17
| generalization gap 23.59 (val 98.72, test 75.13)
| train count 70.4% (7212)
| test count 29.6% (3028)
| train label dist {0: 6986, 1: 226}
| test label dist {0: 2859, 1: 169}
| splitter ep 9 loss 0.0052 (gap 0.0035 ratio 0.0021 label 0.0101)
ls outer loop 9 @ 23:49:19 2022/10/17
| generalization gap 64.31 (val 98.97, test 34.65)
| train count 72.7% (7440)
| test count 27.3% (2800)
| train label dist {0: 7218, 1: 222}
| test label dist {0: 2627, 1: 173}
| splitter ep 8 loss 0.0062 (gap 0.0083 ratio 0.0018 label 0.0085)
ls outer loop 10 @ 23:49:53 2022/10/17
| generalization gap 31.70 (val 98.64, test 66.94)
| train count 70.9% (7263)
| test count 29.1% (2977)
| train label dist {0: 7040, 1: 223}
| test label dist {0: 2805, 1: 172}
| splitter ep 6 loss 0.0080 (gap 0.0124 ratio 0.0020 label 0.0097)
ls outer loop 11 @ 23:50:16 2022/10/17
| generalization gap 60.07 (val 99.50, test 39.43)
| train count 73.1% (7481)
| test count 26.9% (2759)
| train label dist {0: 7264, 1: 217}
| test label dist {0: 2581, 1: 178}
| splitter ep 6 loss 0.0062 (gap 0.0069 ratio 0.0017 label 0.0099)
ls outer loop 12 @ 23:50:39 2022/10/17
| generalization gap 30.12 (val 98.14, test 68.02)
| train count 73.7% (7548)
| test count 26.3% (2692)
| train label dist {0: 7329, 1: 219}
| test label dist {0: 2516, 1: 176}
| splitter ep 8 loss 0.0056 (gap 0.0026 ratio 0.0025 label 0.0117)
ls outer loop 13 @ 23:51:06 2022/10/17
| generalization gap 57.82 (val 99.65, test 41.84)
| train count 73.3% (7504)
| test count 26.7% (2736)
| train label dist {0: 7287, 1: 217}
| test label dist {0: 2558, 1: 178}
| splitter ep 12 loss 0.0063 (gap 0.0071 ratio 0.0018 label 0.0100)
ls outer loop 14 @ 23:51:42 2022/10/17
| generalization gap 50.20 (val 98.64, test 48.44)
| train count 71.9% (7358)
| test count 28.1% (2882)
| train label dist {0: 7140, 1: 218}
| test label dist {0: 2705, 1: 177}
Finished!
Best split:
ls outer loop 9 @ 23:51:42 2022/10/17
| generalization gap 64.31 (val 98.97, test 34.65)
| train count 72.7% (7440)
| test count 27.3% (2800)
| train label dist {0: 7218, 1: 222}
| test label dist {0: 2627, 1: 173}