Training in progress, step 90000, 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 sha256:4ff0500bdfeb58d76ff7b685d5089d80f07d13d2316161eaf2f5d04548a4fcf4
|
| 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 sha256:0a76deff57ed1643dc60da601cb5577ce8f7a8e509b8f3f5bd2851f7f1925198
|
| 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:abab459ec8b27b7d1c0479a65cf8953a31979bff2241854485f5e2426bdd6264
|
| 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 sha256:103f2b6d4ea1ce4e23eb5eb8a52d35f88e9ad97b8be795a3d06d2dbd1f5aabf9
|
| 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": 8.
|
| 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,
|
|
@@ -1617,6 +1617,160 @@
|
|
| 1617 |
"eval_tanimoto_similarity": 0.0,
|
| 1618 |
"eval_valid": 0.9274964589235127,
|
| 1619 |
"step": 85000
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1620 |
}
|
| 1621 |
],
|
| 1622 |
"logging_steps": 500,
|
|
@@ -1636,7 +1790,7 @@
|
|
| 1636 |
"attributes": {}
|
| 1637 |
}
|
| 1638 |
},
|
| 1639 |
-
"total_flos": 7.
|
| 1640 |
"train_batch_size": 128,
|
| 1641 |
"trial_name": null,
|
| 1642 |
"trial_params": null
|
|
|
|
| 1 |
{
|
| 2 |
+
"best_metric": 0.59782223796034,
|
| 3 |
+
"best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_cosine/checkpoint-90000",
|
| 4 |
+
"epoch": 8.877490629315448,
|
| 5 |
"eval_steps": 2500,
|
| 6 |
+
"global_step": 90000,
|
| 7 |
"is_hyper_param_search": false,
|
| 8 |
"is_local_process_zero": true,
|
| 9 |
"is_world_process_zero": true,
|
|
|
|
| 1617 |
"eval_tanimoto_similarity": 0.0,
|
| 1618 |
"eval_valid": 0.9274964589235127,
|
| 1619 |
"step": 85000
|
| 1620 |
+
},
|
| 1621 |
+
{
|
| 1622 |
+
"epoch": 8.433616097849674,
|
| 1623 |
+
"grad_norm": 0.01910337246954441,
|
| 1624 |
+
"learning_rate": 2.5619497677938975e-06,
|
| 1625 |
+
"loss": 0.0002,
|
| 1626 |
+
"step": 85500
|
| 1627 |
+
},
|
| 1628 |
+
{
|
| 1629 |
+
"epoch": 8.48293549023476,
|
| 1630 |
+
"grad_norm": 0.00587499001994729,
|
| 1631 |
+
"learning_rate": 2.391388858339605e-06,
|
| 1632 |
+
"loss": 0.0002,
|
| 1633 |
+
"step": 86000
|
| 1634 |
+
},
|
| 1635 |
+
{
|
| 1636 |
+
"epoch": 8.532254882619846,
|
| 1637 |
+
"grad_norm": 0.011989916674792767,
|
| 1638 |
+
"learning_rate": 2.2264174585847454e-06,
|
| 1639 |
+
"loss": 0.0002,
|
| 1640 |
+
"step": 86500
|
| 1641 |
+
},
|
| 1642 |
+
{
|
| 1643 |
+
"epoch": 8.581574275004932,
|
| 1644 |
+
"grad_norm": 0.0059767174534499645,
|
| 1645 |
+
"learning_rate": 2.0673893910399504e-06,
|
| 1646 |
+
"loss": 0.0002,
|
| 1647 |
+
"step": 87000
|
| 1648 |
+
},
|
| 1649 |
+
{
|
| 1650 |
+
"epoch": 8.630893667390017,
|
| 1651 |
+
"grad_norm": 0.010840820148587227,
|
| 1652 |
+
"learning_rate": 1.913706598207185e-06,
|
| 1653 |
+
"loss": 0.0002,
|
| 1654 |
+
"step": 87500
|
| 1655 |
+
},
|
| 1656 |
+
{
|
| 1657 |
+
"epoch": 8.630893667390017,
|
| 1658 |
+
"eval_all_ligands_equal": 0.5987075070821529,
|
| 1659 |
+
"eval_e3_equal": 0.8281692634560907,
|
| 1660 |
+
"eval_e3_graph_edit_distance": Infinity,
|
| 1661 |
+
"eval_e3_graph_edit_distance_norm": Infinity,
|
| 1662 |
+
"eval_e3_has_attachment_point(s)": 0.9884029745042493,
|
| 1663 |
+
"eval_e3_heavy_atoms_difference": 0.3751770538243626,
|
| 1664 |
+
"eval_e3_heavy_atoms_difference_norm": 0.0073208764593784646,
|
| 1665 |
+
"eval_e3_tanimoto_similarity": 0.0,
|
| 1666 |
+
"eval_e3_valid": 0.9884029745042493,
|
| 1667 |
+
"eval_has_all_attachment_points": 0.9848618980169972,
|
| 1668 |
+
"eval_has_three_substructures": 0.9991147308781869,
|
| 1669 |
+
"eval_heavy_atoms_difference": 6.101805949008498,
|
| 1670 |
+
"eval_heavy_atoms_difference_norm": 0.08142256101607198,
|
| 1671 |
+
"eval_linker_equal": 0.8494157223796034,
|
| 1672 |
+
"eval_linker_graph_edit_distance": Infinity,
|
| 1673 |
+
"eval_linker_graph_edit_distance_norm": Infinity,
|
| 1674 |
+
"eval_linker_has_attachment_point(s)": 0.9968130311614731,
|
| 1675 |
+
"eval_linker_heavy_atoms_difference": 0.1990084985835694,
|
| 1676 |
+
"eval_linker_heavy_atoms_difference_norm": 0.0010097837219711044,
|
| 1677 |
+
"eval_linker_tanimoto_similarity": 0.0,
|
| 1678 |
+
"eval_linker_valid": 0.9968130311614731,
|
| 1679 |
+
"eval_loss": 0.38322362303733826,
|
| 1680 |
+
"eval_num_fragments": 3.000531161473088,
|
| 1681 |
+
"eval_poi_equal": 0.7955028328611898,
|
| 1682 |
+
"eval_poi_graph_edit_distance": Infinity,
|
| 1683 |
+
"eval_poi_graph_edit_distance_norm": Infinity,
|
| 1684 |
+
"eval_poi_has_attachment_point(s)": 0.9403328611898017,
|
| 1685 |
+
"eval_poi_heavy_atoms_difference": 1.7714235127478755,
|
| 1686 |
+
"eval_poi_heavy_atoms_difference_norm": 0.05643854255359148,
|
| 1687 |
+
"eval_poi_tanimoto_similarity": 0.0,
|
| 1688 |
+
"eval_poi_valid": 0.9403328611898017,
|
| 1689 |
+
"eval_reassembly": 0.6055240793201133,
|
| 1690 |
+
"eval_reassembly_nostereo": 0.6305771954674221,
|
| 1691 |
+
"eval_runtime": 2315.3072,
|
| 1692 |
+
"eval_samples_per_second": 4.879,
|
| 1693 |
+
"eval_steps_per_second": 0.076,
|
| 1694 |
+
"eval_tanimoto_similarity": 0.0,
|
| 1695 |
+
"eval_valid": 0.9280276203966006,
|
| 1696 |
+
"step": 87500
|
| 1697 |
+
},
|
| 1698 |
+
{
|
| 1699 |
+
"epoch": 8.680213059775104,
|
| 1700 |
+
"grad_norm": 0.010447048582136631,
|
| 1701 |
+
"learning_rate": 1.7657314120949286e-06,
|
| 1702 |
+
"loss": 0.0002,
|
| 1703 |
+
"step": 88000
|
| 1704 |
+
},
|
| 1705 |
+
{
|
| 1706 |
+
"epoch": 8.72953245216019,
|
| 1707 |
+
"grad_norm": 0.00754762114956975,
|
| 1708 |
+
"learning_rate": 1.6235004164956435e-06,
|
| 1709 |
+
"loss": 0.0002,
|
| 1710 |
+
"step": 88500
|
| 1711 |
+
},
|
| 1712 |
+
{
|
| 1713 |
+
"epoch": 8.778851844545276,
|
| 1714 |
+
"grad_norm": 0.0072602503933012486,
|
| 1715 |
+
"learning_rate": 1.4870487750699602e-06,
|
| 1716 |
+
"loss": 0.0002,
|
| 1717 |
+
"step": 89000
|
| 1718 |
+
},
|
| 1719 |
+
{
|
| 1720 |
+
"epoch": 8.82817123693036,
|
| 1721 |
+
"grad_norm": 0.015462782233953476,
|
| 1722 |
+
"learning_rate": 1.3564102226531817e-06,
|
| 1723 |
+
"loss": 0.0002,
|
| 1724 |
+
"step": 89500
|
| 1725 |
+
},
|
| 1726 |
+
{
|
| 1727 |
+
"epoch": 8.877490629315448,
|
| 1728 |
+
"grad_norm": 0.003628707956522703,
|
| 1729 |
+
"learning_rate": 1.2316170569150438e-06,
|
| 1730 |
+
"loss": 0.0002,
|
| 1731 |
+
"step": 90000
|
| 1732 |
+
},
|
| 1733 |
+
{
|
| 1734 |
+
"epoch": 8.877490629315448,
|
| 1735 |
+
"eval_all_ligands_equal": 0.59782223796034,
|
| 1736 |
+
"eval_e3_equal": 0.8274610481586402,
|
| 1737 |
+
"eval_e3_graph_edit_distance": Infinity,
|
| 1738 |
+
"eval_e3_graph_edit_distance_norm": Infinity,
|
| 1739 |
+
"eval_e3_has_attachment_point(s)": 0.9896423512747875,
|
| 1740 |
+
"eval_e3_heavy_atoms_difference": 0.303735835694051,
|
| 1741 |
+
"eval_e3_heavy_atoms_difference_norm": 0.004488732672379424,
|
| 1742 |
+
"eval_e3_tanimoto_similarity": 0.0,
|
| 1743 |
+
"eval_e3_valid": 0.9896423512747875,
|
| 1744 |
+
"eval_has_all_attachment_points": 0.9854815864022662,
|
| 1745 |
+
"eval_has_three_substructures": 0.9994688385269122,
|
| 1746 |
+
"eval_heavy_atoms_difference": 5.897751416430595,
|
| 1747 |
+
"eval_heavy_atoms_difference_norm": 0.07867299424690383,
|
| 1748 |
+
"eval_linker_equal": 0.8490616147308782,
|
| 1749 |
+
"eval_linker_graph_edit_distance": Infinity,
|
| 1750 |
+
"eval_linker_graph_edit_distance_norm": Infinity,
|
| 1751 |
+
"eval_linker_has_attachment_point(s)": 0.99796388101983,
|
| 1752 |
+
"eval_linker_heavy_atoms_difference": 0.14686614730878186,
|
| 1753 |
+
"eval_linker_heavy_atoms_difference_norm": -0.0023561778228989327,
|
| 1754 |
+
"eval_linker_tanimoto_similarity": 0.0,
|
| 1755 |
+
"eval_linker_valid": 0.99796388101983,
|
| 1756 |
+
"eval_loss": 0.3838784992694855,
|
| 1757 |
+
"eval_num_fragments": 3.0,
|
| 1758 |
+
"eval_poi_equal": 0.7959454674220963,
|
| 1759 |
+
"eval_poi_graph_edit_distance": Infinity,
|
| 1760 |
+
"eval_poi_graph_edit_distance_norm": Infinity,
|
| 1761 |
+
"eval_poi_has_attachment_point(s)": 0.9398902266288952,
|
| 1762 |
+
"eval_poi_heavy_atoms_difference": 1.7939978753541077,
|
| 1763 |
+
"eval_poi_heavy_atoms_difference_norm": 0.057305995399255676,
|
| 1764 |
+
"eval_poi_tanimoto_similarity": 0.0,
|
| 1765 |
+
"eval_poi_valid": 0.9398902266288952,
|
| 1766 |
+
"eval_reassembly": 0.605435552407932,
|
| 1767 |
+
"eval_reassembly_nostereo": 0.6316395184135978,
|
| 1768 |
+
"eval_runtime": 2309.1207,
|
| 1769 |
+
"eval_samples_per_second": 4.892,
|
| 1770 |
+
"eval_steps_per_second": 0.077,
|
| 1771 |
+
"eval_tanimoto_similarity": 0.0,
|
| 1772 |
+
"eval_valid": 0.9291784702549575,
|
| 1773 |
+
"step": 90000
|
| 1774 |
}
|
| 1775 |
],
|
| 1776 |
"logging_steps": 500,
|
|
|
|
| 1790 |
"attributes": {}
|
| 1791 |
}
|
| 1792 |
},
|
| 1793 |
+
"total_flos": 7.796769733999043e+17,
|
| 1794 |
"train_batch_size": 128,
|
| 1795 |
"trial_name": null,
|
| 1796 |
"trial_params": null
|