Training in progress, step 95000, checkpoint
Browse files
last-checkpoint/model.safetensors
CHANGED
|
@@ -1,3 +1,3 @@
|
|
| 1 |
version https://git-lfs.github.com/spec/v1
|
| 2 |
-
oid sha256:
|
| 3 |
size 409608164
|
|
|
|
| 1 |
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:4ed51e1ba85f76a635d5a4b2a2391f7569c86dcbec7e8462be43c05a028f2b92
|
| 3 |
size 409608164
|
last-checkpoint/optimizer.pt
CHANGED
|
@@ -1,3 +1,3 @@
|
|
| 1 |
version https://git-lfs.github.com/spec/v1
|
| 2 |
-
oid sha256:
|
| 3 |
size 814647162
|
|
|
|
| 1 |
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:8ff468b57d7d38029e80e932afebd1303c6c991cc99b4531d000cb90d3c844ac
|
| 3 |
size 814647162
|
last-checkpoint/rng_state.pth
CHANGED
|
@@ -1,3 +1,3 @@
|
|
| 1 |
version https://git-lfs.github.com/spec/v1
|
| 2 |
-
oid sha256:
|
| 3 |
size 14244
|
|
|
|
| 1 |
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:35f5729f689be2bbffa9964aeb321f5783ac9d47f55dce0a0ce5ba77dbc5b474
|
| 3 |
size 14244
|
last-checkpoint/scheduler.pt
CHANGED
|
@@ -1,3 +1,3 @@
|
|
| 1 |
version https://git-lfs.github.com/spec/v1
|
| 2 |
-
oid sha256:
|
| 3 |
size 1064
|
|
|
|
| 1 |
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:aa6c62e484d18fd65a9b7d67344c5142e2d88165c2f53674e02273b93133c9c8
|
| 3 |
size 1064
|
last-checkpoint/trainer_state.json
CHANGED
|
@@ -1,9 +1,9 @@
|
|
| 1 |
{
|
| 2 |
-
"best_metric": 0.
|
| 3 |
-
"best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_cosine/checkpoint-
|
| 4 |
-
"epoch":
|
| 5 |
"eval_steps": 2500,
|
| 6 |
-
"global_step":
|
| 7 |
"is_hyper_param_search": false,
|
| 8 |
"is_local_process_zero": true,
|
| 9 |
"is_world_process_zero": true,
|
|
@@ -1771,6 +1771,160 @@
|
|
| 1771 |
"eval_tanimoto_similarity": 0.0,
|
| 1772 |
"eval_valid": 0.9291784702549575,
|
| 1773 |
"step": 90000
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1774 |
}
|
| 1775 |
],
|
| 1776 |
"logging_steps": 500,
|
|
@@ -1790,7 +1944,7 @@
|
|
| 1790 |
"attributes": {}
|
| 1791 |
}
|
| 1792 |
},
|
| 1793 |
-
"total_flos":
|
| 1794 |
"train_batch_size": 128,
|
| 1795 |
"trial_name": null,
|
| 1796 |
"trial_params": null
|
|
|
|
| 1 |
{
|
| 2 |
+
"best_metric": 0.5980878186968839,
|
| 3 |
+
"best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_cosine/checkpoint-95000",
|
| 4 |
+
"epoch": 9.370684553166305,
|
| 5 |
"eval_steps": 2500,
|
| 6 |
+
"global_step": 95000,
|
| 7 |
"is_hyper_param_search": false,
|
| 8 |
"is_local_process_zero": true,
|
| 9 |
"is_world_process_zero": true,
|
|
|
|
| 1771 |
"eval_tanimoto_similarity": 0.0,
|
| 1772 |
"eval_valid": 0.9291784702549575,
|
| 1773 |
"step": 90000
|
| 1774 |
+
},
|
| 1775 |
+
{
|
| 1776 |
+
"epoch": 8.926810021700533,
|
| 1777 |
+
"grad_norm": 0.00641515152528882,
|
| 1778 |
+
"learning_rate": 1.1127001303747858e-06,
|
| 1779 |
+
"loss": 0.0002,
|
| 1780 |
+
"step": 90500
|
| 1781 |
+
},
|
| 1782 |
+
{
|
| 1783 |
+
"epoch": 8.97612941408562,
|
| 1784 |
+
"grad_norm": 0.009313106536865234,
|
| 1785 |
+
"learning_rate": 9.999089527066409e-07,
|
| 1786 |
+
"loss": 0.0002,
|
| 1787 |
+
"step": 91000
|
| 1788 |
+
},
|
| 1789 |
+
{
|
| 1790 |
+
"epoch": 9.025448806470704,
|
| 1791 |
+
"grad_norm": 0.004975590389221907,
|
| 1792 |
+
"learning_rate": 8.928193496717002e-07,
|
| 1793 |
+
"loss": 0.0002,
|
| 1794 |
+
"step": 91500
|
| 1795 |
+
},
|
| 1796 |
+
{
|
| 1797 |
+
"epoch": 9.07476819885579,
|
| 1798 |
+
"grad_norm": 0.0008887302246876061,
|
| 1799 |
+
"learning_rate": 7.916897465335582e-07,
|
| 1800 |
+
"loss": 0.0002,
|
| 1801 |
+
"step": 92000
|
| 1802 |
+
},
|
| 1803 |
+
{
|
| 1804 |
+
"epoch": 9.124087591240876,
|
| 1805 |
+
"grad_norm": 0.002454654313623905,
|
| 1806 |
+
"learning_rate": 6.965451454869154e-07,
|
| 1807 |
+
"loss": 0.0002,
|
| 1808 |
+
"step": 92500
|
| 1809 |
+
},
|
| 1810 |
+
{
|
| 1811 |
+
"epoch": 9.124087591240876,
|
| 1812 |
+
"eval_all_ligands_equal": 0.5979992917847026,
|
| 1813 |
+
"eval_e3_equal": 0.8277266288951841,
|
| 1814 |
+
"eval_e3_graph_edit_distance": Infinity,
|
| 1815 |
+
"eval_e3_graph_edit_distance_norm": Infinity,
|
| 1816 |
+
"eval_e3_has_attachment_point(s)": 0.9879603399433428,
|
| 1817 |
+
"eval_e3_heavy_atoms_difference": 0.3639341359773371,
|
| 1818 |
+
"eval_e3_heavy_atoms_difference_norm": 0.006711238872370429,
|
| 1819 |
+
"eval_e3_tanimoto_similarity": 0.0,
|
| 1820 |
+
"eval_e3_valid": 0.9879603399433428,
|
| 1821 |
+
"eval_has_all_attachment_points": 0.9851274787535411,
|
| 1822 |
+
"eval_has_three_substructures": 0.9992032577903682,
|
| 1823 |
+
"eval_heavy_atoms_difference": 6.029745042492918,
|
| 1824 |
+
"eval_heavy_atoms_difference_norm": 0.0802538771820065,
|
| 1825 |
+
"eval_linker_equal": 0.8500354107648725,
|
| 1826 |
+
"eval_linker_graph_edit_distance": 2.4787535410764876e+61,
|
| 1827 |
+
"eval_linker_graph_edit_distance_norm": 0.028018674227771625,
|
| 1828 |
+
"eval_linker_has_attachment_point(s)": 0.9975212464589235,
|
| 1829 |
+
"eval_linker_heavy_atoms_difference": 0.16306657223796034,
|
| 1830 |
+
"eval_linker_heavy_atoms_difference_norm": -0.0023061965798732965,
|
| 1831 |
+
"eval_linker_tanimoto_similarity": 0.0,
|
| 1832 |
+
"eval_linker_valid": 0.9975212464589235,
|
| 1833 |
+
"eval_loss": 0.3835347592830658,
|
| 1834 |
+
"eval_num_fragments": 3.000265580736544,
|
| 1835 |
+
"eval_poi_equal": 0.7953257790368272,
|
| 1836 |
+
"eval_poi_graph_edit_distance": Infinity,
|
| 1837 |
+
"eval_poi_graph_edit_distance_norm": Infinity,
|
| 1838 |
+
"eval_poi_has_attachment_point(s)": 0.9397131728045326,
|
| 1839 |
+
"eval_poi_heavy_atoms_difference": 1.7906338526912182,
|
| 1840 |
+
"eval_poi_heavy_atoms_difference_norm": 0.057265091162753884,
|
| 1841 |
+
"eval_poi_tanimoto_similarity": 0.0,
|
| 1842 |
+
"eval_poi_valid": 0.9397131728045326,
|
| 1843 |
+
"eval_reassembly": 0.6052584985835694,
|
| 1844 |
+
"eval_reassembly_nostereo": 0.6319050991501416,
|
| 1845 |
+
"eval_runtime": 2302.4169,
|
| 1846 |
+
"eval_samples_per_second": 4.906,
|
| 1847 |
+
"eval_steps_per_second": 0.077,
|
| 1848 |
+
"eval_tanimoto_similarity": 0.0,
|
| 1849 |
+
"eval_valid": 0.9276735127478754,
|
| 1850 |
+
"step": 92500
|
| 1851 |
+
},
|
| 1852 |
+
{
|
| 1853 |
+
"epoch": 9.173406983625961,
|
| 1854 |
+
"grad_norm": 0.004000749904662371,
|
| 1855 |
+
"learning_rate": 6.07581329809051e-07,
|
| 1856 |
+
"loss": 0.0002,
|
| 1857 |
+
"step": 93000
|
| 1858 |
+
},
|
| 1859 |
+
{
|
| 1860 |
+
"epoch": 9.222726376011048,
|
| 1861 |
+
"grad_norm": 0.0045508430339396,
|
| 1862 |
+
"learning_rate": 5.244637329178403e-07,
|
| 1863 |
+
"loss": 0.0002,
|
| 1864 |
+
"step": 93500
|
| 1865 |
+
},
|
| 1866 |
+
{
|
| 1867 |
+
"epoch": 9.272045768396133,
|
| 1868 |
+
"grad_norm": 0.006930803880095482,
|
| 1869 |
+
"learning_rate": 4.4739720420178545e-07,
|
| 1870 |
+
"loss": 0.0002,
|
| 1871 |
+
"step": 94000
|
| 1872 |
+
},
|
| 1873 |
+
{
|
| 1874 |
+
"epoch": 9.32136516078122,
|
| 1875 |
+
"grad_norm": 0.003500725608319044,
|
| 1876 |
+
"learning_rate": 3.7640079676004027e-07,
|
| 1877 |
+
"loss": 0.0002,
|
| 1878 |
+
"step": 94500
|
| 1879 |
+
},
|
| 1880 |
+
{
|
| 1881 |
+
"epoch": 9.370684553166305,
|
| 1882 |
+
"grad_norm": 0.00568777322769165,
|
| 1883 |
+
"learning_rate": 3.114920629802981e-07,
|
| 1884 |
+
"loss": 0.0002,
|
| 1885 |
+
"step": 95000
|
| 1886 |
+
},
|
| 1887 |
+
{
|
| 1888 |
+
"epoch": 9.370684553166305,
|
| 1889 |
+
"eval_all_ligands_equal": 0.5980878186968839,
|
| 1890 |
+
"eval_e3_equal": 0.8281692634560907,
|
| 1891 |
+
"eval_e3_graph_edit_distance": Infinity,
|
| 1892 |
+
"eval_e3_graph_edit_distance_norm": Infinity,
|
| 1893 |
+
"eval_e3_has_attachment_point(s)": 0.9871635977337111,
|
| 1894 |
+
"eval_e3_heavy_atoms_difference": 0.3919971671388102,
|
| 1895 |
+
"eval_e3_heavy_atoms_difference_norm": 0.00803532425791878,
|
| 1896 |
+
"eval_e3_tanimoto_similarity": 0.0,
|
| 1897 |
+
"eval_e3_valid": 0.9871635977337111,
|
| 1898 |
+
"eval_has_all_attachment_points": 0.9850389518413598,
|
| 1899 |
+
"eval_has_three_substructures": 0.9992917847025495,
|
| 1900 |
+
"eval_heavy_atoms_difference": 5.996901558073654,
|
| 1901 |
+
"eval_heavy_atoms_difference_norm": 0.08024716789835033,
|
| 1902 |
+
"eval_linker_equal": 0.8501239376770539,
|
| 1903 |
+
"eval_linker_graph_edit_distance": 2.1246458923512745e+61,
|
| 1904 |
+
"eval_linker_graph_edit_distance_norm": Infinity,
|
| 1905 |
+
"eval_linker_has_attachment_point(s)": 0.9978753541076487,
|
| 1906 |
+
"eval_linker_heavy_atoms_difference": 0.14660056657223797,
|
| 1907 |
+
"eval_linker_heavy_atoms_difference_norm": -0.002835503777451444,
|
| 1908 |
+
"eval_linker_tanimoto_similarity": 0.0,
|
| 1909 |
+
"eval_linker_valid": 0.9978753541076487,
|
| 1910 |
+
"eval_loss": 0.3829340636730194,
|
| 1911 |
+
"eval_num_fragments": 3.0001770538243626,
|
| 1912 |
+
"eval_poi_equal": 0.7951487252124646,
|
| 1913 |
+
"eval_poi_graph_edit_distance": Infinity,
|
| 1914 |
+
"eval_poi_graph_edit_distance_norm": Infinity,
|
| 1915 |
+
"eval_poi_has_attachment_point(s)": 0.9405984419263456,
|
| 1916 |
+
"eval_poi_heavy_atoms_difference": 1.7691218130311614,
|
| 1917 |
+
"eval_poi_heavy_atoms_difference_norm": 0.056437930515668894,
|
| 1918 |
+
"eval_poi_tanimoto_similarity": 0.0,
|
| 1919 |
+
"eval_poi_valid": 0.9405984419263456,
|
| 1920 |
+
"eval_reassembly": 0.6056126062322946,
|
| 1921 |
+
"eval_reassembly_nostereo": 0.6318165722379604,
|
| 1922 |
+
"eval_runtime": 2300.3144,
|
| 1923 |
+
"eval_samples_per_second": 4.911,
|
| 1924 |
+
"eval_steps_per_second": 0.077,
|
| 1925 |
+
"eval_tanimoto_similarity": 0.0,
|
| 1926 |
+
"eval_valid": 0.9279390934844193,
|
| 1927 |
+
"step": 95000
|
| 1928 |
}
|
| 1929 |
],
|
| 1930 |
"logging_steps": 500,
|
|
|
|
| 1944 |
"attributes": {}
|
| 1945 |
}
|
| 1946 |
},
|
| 1947 |
+
"total_flos": 8.229984794717169e+17,
|
| 1948 |
"train_batch_size": 128,
|
| 1949 |
"trial_name": null,
|
| 1950 |
"trial_params": null
|