ribesstefano commited on
Commit
6d62589
·
verified ·
1 Parent(s): 50a459a

Training in progress, step 100000, checkpoint

Browse files
last-checkpoint/model.safetensors CHANGED
@@ -1,3 +1,3 @@
1
  version https://git-lfs.github.com/spec/v1
2
- oid sha256:98800cedea0e86c09fcd44f23db166d80973d991637e444a0fc94e849fbcf548
3
  size 409608164
 
1
  version https://git-lfs.github.com/spec/v1
2
+ oid sha256:01c846f08d14e00d4d7963277bb5af0e2c041cb6b75839f43b2e6a872b9f58b9
3
  size 409608164
last-checkpoint/optimizer.pt CHANGED
@@ -1,3 +1,3 @@
1
  version https://git-lfs.github.com/spec/v1
2
- oid sha256:2efa7a8ad75a50518e02b8f49462bd39d2092192012a290b0b1c8aa098aabe69
3
  size 814647162
 
1
  version https://git-lfs.github.com/spec/v1
2
+ oid sha256:10f6d780cd6bccd6f87904d3d335d7fc745f472b8c4259a615245d1289e68a98
3
  size 814647162
last-checkpoint/rng_state.pth CHANGED
@@ -1,3 +1,3 @@
1
  version https://git-lfs.github.com/spec/v1
2
- oid sha256:7808d4e8266ea9f4fc534e01713abdea3683f7e82519e49ea2c582dd72beedb6
3
  size 14244
 
1
  version https://git-lfs.github.com/spec/v1
2
+ oid sha256:825c6c07a956a3e80f7194baa65e36aa71e3c13d9655ddb999c125bb686fc2db
3
  size 14244
last-checkpoint/scheduler.pt CHANGED
@@ -1,3 +1,3 @@
1
  version https://git-lfs.github.com/spec/v1
2
- oid sha256:d8ec6e7b8273fc2b55e6eed9280b95e76efc9ccbb2323825db4681d7e7341fce
3
  size 1064
 
1
  version https://git-lfs.github.com/spec/v1
2
+ oid sha256:1d179a41e4174916d93a5a8f1d4efe8e3b2c37e1b1e462977eada4ab6ee769d4
3
  size 1064
last-checkpoint/trainer_state.json CHANGED
@@ -1,9 +1,9 @@
1
  {
2
- "best_metric": 0.595520538243626,
3
- "best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_cosine_restarts/checkpoint-80000",
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,
@@ -1925,6 +1925,160 @@
1925
  "eval_tanimoto_similarity": 0.0,
1926
  "eval_valid": 0.9073123229461756,
1927
  "step": 95000
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1928
  }
1929
  ],
1930
  "logging_steps": 500,
@@ -1939,12 +2093,12 @@
1939
  "should_evaluate": false,
1940
  "should_log": false,
1941
  "should_save": true,
1942
- "should_training_stop": false
1943
  },
1944
  "attributes": {}
1945
  }
1946
  },
1947
- "total_flos": 8.229984794717169e+17,
1948
  "train_batch_size": 128,
1949
  "trial_name": null,
1950
  "trial_params": null
 
1
  {
2
+ "best_metric": 0.5964058073654391,
3
+ "best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_cosine_restarts/checkpoint-100000",
4
+ "epoch": 9.863878477017163,
5
  "eval_steps": 2500,
6
+ "global_step": 100000,
7
  "is_hyper_param_search": false,
8
  "is_local_process_zero": true,
9
  "is_world_process_zero": true,
 
1925
  "eval_tanimoto_similarity": 0.0,
1926
  "eval_valid": 0.9073123229461756,
1927
  "step": 95000
1928
+ },
1929
+ {
1930
+ "epoch": 9.420003945551391,
1931
+ "grad_norm": 0.0024575276765972376,
1932
+ "learning_rate": 1.5068396350908711e-05,
1933
+ "loss": 0.0003,
1934
+ "step": 95500
1935
+ },
1936
+ {
1937
+ "epoch": 9.469323337936476,
1938
+ "grad_norm": 0.006234079599380493,
1939
+ "learning_rate": 5.674738665931575e-06,
1940
+ "loss": 0.0003,
1941
+ "step": 96000
1942
+ },
1943
+ {
1944
+ "epoch": 9.518642730321563,
1945
+ "grad_norm": 0.0032219027634710073,
1946
+ "learning_rate": 5.606683008998137e-07,
1947
+ "loss": 0.0003,
1948
+ "step": 96500
1949
+ },
1950
+ {
1951
+ "epoch": 9.567962122706648,
1952
+ "grad_norm": 0.06151190027594566,
1953
+ "learning_rate": 4.914130169253062e-05,
1954
+ "loss": 0.0008,
1955
+ "step": 97000
1956
+ },
1957
+ {
1958
+ "epoch": 9.617281515091735,
1959
+ "grad_norm": 0.012705793604254723,
1960
+ "learning_rate": 4.349717018573489e-05,
1961
+ "loss": 0.001,
1962
+ "step": 97500
1963
+ },
1964
+ {
1965
+ "epoch": 9.617281515091735,
1966
+ "eval_all_ligands_equal": 0.5900318696883853,
1967
+ "eval_e3_equal": 0.8251593484419264,
1968
+ "eval_e3_graph_edit_distance": Infinity,
1969
+ "eval_e3_graph_edit_distance_norm": Infinity,
1970
+ "eval_e3_has_attachment_point(s)": 0.9770715297450425,
1971
+ "eval_e3_heavy_atoms_difference": 0.7837287535410765,
1972
+ "eval_e3_heavy_atoms_difference_norm": 0.021666618023752426,
1973
+ "eval_e3_tanimoto_similarity": 0.0,
1974
+ "eval_e3_valid": 0.9770715297450425,
1975
+ "eval_has_all_attachment_points": 0.9895538243626062,
1976
+ "eval_has_three_substructures": 0.9992917847025495,
1977
+ "eval_heavy_atoms_difference": 8.148016997167138,
1978
+ "eval_heavy_atoms_difference_norm": 0.10804380735986156,
1979
+ "eval_linker_equal": 0.8340120396600567,
1980
+ "eval_linker_graph_edit_distance": 3.5410764872521247e+61,
1981
+ "eval_linker_graph_edit_distance_norm": Infinity,
1982
+ "eval_linker_has_attachment_point(s)": 0.9964589235127479,
1983
+ "eval_linker_heavy_atoms_difference": 0.23999645892351273,
1984
+ "eval_linker_heavy_atoms_difference_norm": 0.0019764159599654626,
1985
+ "eval_linker_tanimoto_similarity": 0.0,
1986
+ "eval_linker_valid": 0.9964589235127479,
1987
+ "eval_loss": 0.3328213393688202,
1988
+ "eval_num_fragments": 3.0003541076487252,
1989
+ "eval_poi_equal": 0.7890403682719547,
1990
+ "eval_poi_graph_edit_distance": Infinity,
1991
+ "eval_poi_graph_edit_distance_norm": Infinity,
1992
+ "eval_poi_has_attachment_point(s)": 0.9206798866855525,
1993
+ "eval_poi_heavy_atoms_difference": 2.272220254957507,
1994
+ "eval_poi_heavy_atoms_difference_norm": 0.07798413320246032,
1995
+ "eval_poi_tanimoto_similarity": 0.0,
1996
+ "eval_poi_valid": 0.9206798866855525,
1997
+ "eval_reassembly": 0.5977337110481586,
1998
+ "eval_reassembly_nostereo": 0.6202195467422096,
1999
+ "eval_runtime": 2296.0078,
2000
+ "eval_samples_per_second": 4.92,
2001
+ "eval_steps_per_second": 0.077,
2002
+ "eval_tanimoto_similarity": 0.0,
2003
+ "eval_valid": 0.8981940509915014,
2004
+ "step": 97500
2005
+ },
2006
+ {
2007
+ "epoch": 9.66660090747682,
2008
+ "grad_norm": 0.004747785162180662,
2009
+ "learning_rate": 3.375683249505763e-05,
2010
+ "loss": 0.0005,
2011
+ "step": 98000
2012
+ },
2013
+ {
2014
+ "epoch": 9.715920299861907,
2015
+ "grad_norm": 0.007481692358851433,
2016
+ "learning_rate": 2.2077290533818858e-05,
2017
+ "loss": 0.0004,
2018
+ "step": 98500
2019
+ },
2020
+ {
2021
+ "epoch": 9.765239692246992,
2022
+ "grad_norm": 0.009572615846991539,
2023
+ "learning_rate": 1.1044983823640434e-05,
2024
+ "loss": 0.0003,
2025
+ "step": 99000
2026
+ },
2027
+ {
2028
+ "epoch": 9.814559084632076,
2029
+ "grad_norm": 0.005006254650652409,
2030
+ "learning_rate": 3.103021365246661e-06,
2031
+ "loss": 0.0003,
2032
+ "step": 99500
2033
+ },
2034
+ {
2035
+ "epoch": 9.863878477017163,
2036
+ "grad_norm": 0.005209687165915966,
2037
+ "learning_rate": 1.015411392275567e-08,
2038
+ "loss": 0.0003,
2039
+ "step": 100000
2040
+ },
2041
+ {
2042
+ "epoch": 9.863878477017163,
2043
+ "eval_all_ligands_equal": 0.5964058073654391,
2044
+ "eval_e3_equal": 0.8259560906515581,
2045
+ "eval_e3_graph_edit_distance": Infinity,
2046
+ "eval_e3_graph_edit_distance_norm": Infinity,
2047
+ "eval_e3_has_attachment_point(s)": 0.9784879603399433,
2048
+ "eval_e3_heavy_atoms_difference": 0.6771423512747875,
2049
+ "eval_e3_heavy_atoms_difference_norm": 0.01736375434990478,
2050
+ "eval_e3_tanimoto_similarity": 0.0,
2051
+ "eval_e3_valid": 0.9784879603399433,
2052
+ "eval_has_all_attachment_points": 0.9868094900849859,
2053
+ "eval_has_three_substructures": 0.9998229461756374,
2054
+ "eval_heavy_atoms_difference": 7.545945467422096,
2055
+ "eval_heavy_atoms_difference_norm": 0.10099267663653283,
2056
+ "eval_linker_equal": 0.845520538243626,
2057
+ "eval_linker_graph_edit_distance": Infinity,
2058
+ "eval_linker_graph_edit_distance_norm": Infinity,
2059
+ "eval_linker_has_attachment_point(s)": 0.9975212464589235,
2060
+ "eval_linker_heavy_atoms_difference": 0.22822237960339944,
2061
+ "eval_linker_heavy_atoms_difference_norm": 0.0015094216065725523,
2062
+ "eval_linker_tanimoto_similarity": 0.0,
2063
+ "eval_linker_valid": 0.9975212464589235,
2064
+ "eval_loss": 0.3421395421028137,
2065
+ "eval_num_fragments": 3.0001770538243626,
2066
+ "eval_poi_equal": 0.7916961756373938,
2067
+ "eval_poi_graph_edit_distance": 7.37429178470255e+62,
2068
+ "eval_poi_graph_edit_distance_norm": Infinity,
2069
+ "eval_poi_has_attachment_point(s)": 0.9262570821529745,
2070
+ "eval_poi_heavy_atoms_difference": 2.1195998583569406,
2071
+ "eval_poi_heavy_atoms_difference_norm": 0.07347695826275151,
2072
+ "eval_poi_tanimoto_similarity": 0.0,
2073
+ "eval_poi_valid": 0.9262570821529745,
2074
+ "eval_reassembly": 0.6034879603399433,
2075
+ "eval_reassembly_nostereo": 0.6257967422096318,
2076
+ "eval_runtime": 2304.8548,
2077
+ "eval_samples_per_second": 4.901,
2078
+ "eval_steps_per_second": 0.077,
2079
+ "eval_tanimoto_similarity": 0.0,
2080
+ "eval_valid": 0.9041253541076487,
2081
+ "step": 100000
2082
  }
2083
  ],
2084
  "logging_steps": 500,
 
2093
  "should_evaluate": false,
2094
  "should_log": false,
2095
  "should_save": true,
2096
+ "should_training_stop": true
2097
  },
2098
  "attributes": {}
2099
  }
2100
  },
2101
+ "total_flos": 8.663173632603694e+17,
2102
  "train_batch_size": 128,
2103
  "trial_name": null,
2104
  "trial_params": null