FastPLMs-artifacts / docs /evidence /confidence /esmfold2_600.json
lhallee's picture
Archive FastPLMs validation evidence and golden tensors
07cd9e4 verified
Raw History Blame Contribute Delete
10.5 kB
{
"status": "complete",
"model_id": "esmfold2_600",
"wandb_url": "https://wandb.ai/lhallee/fastplms-confidence/runs/8a9d898f1696",
"donor": {
"target_count": 128,
"strata_counts": {
"monomer": 64,
"dimer": 64
},
"final_test_strata_counts": {
"monomer": 64,
"dimer": 64
},
"atom_mae": 0.4184665537566755,
"ca_mae": 0.4794833124741032,
"calibration_error_10bin": 0.40910670358792556,
"target_plddt_spearman": 0.12567524262955504,
"tm_spearman": 0.46822926203991944,
"tm_spearman_by_stratum": {
"monomer": 0.611492673992674,
"dimer": 0.2600732600732601
},
"iptm_dockq_spearman": -0.042582417582417584,
"plddt_ce": 6.807571433484554,
"pae_ce": 5.849462965503335,
"pae_overflow_fraction": 0.07960782837181313,
"bootstrap": {
"atom_mae": [
0.3998083585486076,
0.43398420021167433
],
"target_plddt_spearman": {
"interval": [
-0.04954354234038291,
0.30957839273499504
],
"valid_resamples": 1000
},
"iptm_dockq_spearman": {
"interval": [
-0.28501352404529406,
0.21524149940427093
],
"valid_resamples": 1000
}
}
},
"candidate": {
"target_count": 128,
"strata_counts": {
"monomer": 64,
"dimer": 64
},
"final_test_strata_counts": {
"monomer": 64,
"dimer": 64
},
"atom_mae": 0.0718289117037035,
"ca_mae": 0.07283970877531622,
"calibration_error_10bin": 0.03783629554135325,
"target_plddt_spearman": 0.8631489196117927,
"tm_spearman": 0.8476126167368614,
"tm_spearman_by_stratum": {
"monomer": 0.8194597069597069,
"dimer": 0.8786630036630036
},
"iptm_dockq_spearman": 0.8782051282051282,
"plddt_ce": 2.45332302339375,
"pae_ce": 2.5117840552702546,
"pae_overflow_fraction": 0.07960782837181313,
"bootstrap": {
"atom_mae": [
0.06621276725489826,
0.07806345232202151
],
"target_plddt_spearman": {
"interval": [
0.7832572089242992,
0.9194214462127565
],
"valid_resamples": 1000
},
"iptm_dockq_spearman": {
"interval": [
0.8008846515252217,
0.9163037997891552
],
"valid_resamples": 1000
}
}
},
"donor_validation": {
"target_count": 128,
"strata_counts": {
"monomer": 64,
"dimer": 64
},
"final_test_strata_counts": {
"monomer": 0,
"dimer": 0
},
"atom_mae": 0.3915272701447664,
"ca_mae": 0.45575410479750716,
"calibration_error_10bin": 0.3767300820285523,
"target_plddt_spearman": 0.1904241439296832,
"tm_spearman": 0.15974638344625527,
"tm_spearman_by_stratum": {
"monomer": 0.027472527472527472,
"dimer": 0.22902930402930402
},
"iptm_dockq_spearman": 0.02110805860805861,
"plddt_ce": 6.51968771032989,
"pae_ce": 5.6150178499519825,
"pae_overflow_fraction": 0.07782942420556083,
"bootstrap": {
"atom_mae": [
0.3758503951710901,
0.4064256540642036
],
"target_plddt_spearman": {
"interval": [
0.01659846034971239,
0.3490123803036981
],
"valid_resamples": 1000
},
"iptm_dockq_spearman": {
"interval": [
-0.2387717690192484,
0.27419798350137486
],
"valid_resamples": 1000
}
}
},
"candidate_validation": {
"target_count": 128,
"strata_counts": {
"monomer": 64,
"dimer": 64
},
"final_test_strata_counts": {
"monomer": 0,
"dimer": 0
},
"atom_mae": 0.07438913949575279,
"ca_mae": 0.07430073380497083,
"calibration_error_10bin": 0.037911994723813625,
"target_plddt_spearman": 0.8643162882255997,
"tm_spearman": 0.7300460080571324,
"tm_spearman_by_stratum": {
"monomer": 0.7696428571428572,
"dimer": 0.6959249084249084
},
"iptm_dockq_spearman": 0.7611263736263736,
"plddt_ce": 2.610753052867949,
"pae_ce": 2.65880243293941,
"pae_overflow_fraction": 0.07782942420556083,
"bootstrap": {
"atom_mae": [
0.06918632232444943,
0.07975098789975858
],
"target_plddt_spearman": {
"interval": [
0.7993686626580847,
0.9091447622590754
],
"valid_resamples": 1000
},
"iptm_dockq_spearman": {
"interval": [
0.6321143799835028,
0.8482904024200202
],
"valid_resamples": 1000
}
}
},
"donor_sample_ranking": {
"paired_target_count": 128,
"seed_rank_spearman": 0.9970529664896539,
"mean_abs_plddt_delta": 0.0007404384268657289,
"plddt_selection": {
"paired_target_count": 128,
"confidence_tie_count": 0,
"quality_tie_count": 0,
"comparable_count": 128,
"selection_accuracy": 0.453125,
"mean_regret": 0.002739547844104877
},
"interface_selection": {
"paired_target_count": 64,
"confidence_tie_count": 0,
"quality_tie_count": 1,
"comparable_count": 63,
"selection_accuracy": 0.4444444444444444,
"mean_regret": 0.00854557512369884
}
},
"candidate_sample_ranking": {
"paired_target_count": 128,
"seed_rank_spearman": 0.9999198864676799,
"mean_abs_plddt_delta": 0.0007611071577986669,
"plddt_selection": {
"paired_target_count": 128,
"confidence_tie_count": 1,
"quality_tie_count": 0,
"comparable_count": 127,
"selection_accuracy": 0.4881889763779528,
"mean_regret": 0.0020348680272623825
},
"interface_selection": {
"paired_target_count": 64,
"confidence_tie_count": 0,
"quality_tie_count": 1,
"comparable_count": 63,
"selection_accuracy": 0.5396825396825397,
"mean_regret": 0.008289624758558895
}
},
"frequency": {
"plddt_ce": 2.979875323986709,
"pae_ce": 3.100485519120767,
"final_test_strata_counts": {
"monomer": 64,
"dimer": 64
},
"training_target_count": 1024,
"evaluation_target_count": 256,
"evaluation_seed_count": 2,
"evaluation_strata_counts_per_seed": {
"monomer": 64,
"dimer": 64
}
},
"acceptance": {
"accepted": true,
"gates": {
"plddt_mae": true,
"calibration_error": true,
"plddt_spearman": true,
"iptm_dockq_spearman": true,
"plddt_beats_donor": true,
"pae_beats_donor": true,
"plddt_beats_frequency": true,
"pae_beats_frequency": true,
"donor_rank_decrease": true
},
"thresholds": {
"atom_mae": 0.1,
"calibration_error_10bin": 0.05,
"target_plddt_spearman": 0.5,
"iptm_dockq_spearman": 0.3,
"max_donor_rank_decrease": 0.02
}
},
"frequency_baseline": {
"smoothing": 1.0,
"plddt_probabilities": [
0.000931098696462011,
0.0009319553682613763,
0.0009443167635366327,
0.000995129569462675,
0.0011301273903395821,
0.0014018099202916638,
0.001684181955027997,
0.0020187618552522458,
0.002395505916220278,
0.002803684282274858,
0.0032314211261260857,
0.0036049870118748002,
0.0038891006018592286,
0.004162062870624924,
0.0044122387061037585,
0.004681608144344482,
0.004879486242218788,
0.00515752592668437,
0.005461910309641143,
0.00555793527130623,
0.006022626379896986,
0.0063511652468477954,
0.006552991663355143,
0.006931099855140833,
0.007136290574289203,
0.007679324655775752,
0.007901402815958171,
0.008257435694940975,
0.008761310433404876,
0.009326474849126005,
0.00984082201198243,
0.010607051781376716,
0.01110773326734587,
0.011755633979503905,
0.01282137295869232,
0.013620295002846729,
0.01471924884198726,
0.015988237919473625,
0.017479723533482757,
0.01960921328049383,
0.022969637541417752,
0.027791898838833044,
0.034636737984824965,
0.04400707204088266,
0.05745472351376919,
0.07840616850316182,
0.10718715871634342,
0.14203468284532156,
0.15350842324925507,
0.05925919409235623
],
"pae_probabilities": [
0.0688769497261021,
0.11958268967967219,
0.11159002246699852,
0.09142862242801034,
0.07286215558689726,
0.057725593052385234,
0.04620560189055608,
0.037356226915265515,
0.030691558274851625,
0.025470791737281753,
0.02147285438532387,
0.018313138720898244,
0.01581979620671154,
0.013797317375206876,
0.012096853508615554,
0.010729609484376746,
0.009583353445394127,
0.008638333127246454,
0.007874468589212855,
0.0071685781421285824,
0.006619437059107695,
0.0061480990336659335,
0.005737806670185366,
0.0053625491082256,
0.00503871777540084,
0.0047812665104341534,
0.004547515860991375,
0.004330856718593695,
0.004181787189901568,
0.003993565037577688,
0.0038558204355689874,
0.003733915010851318,
0.0036338569416812477,
0.0035308027004531777,
0.003447133002294045,
0.003366137219646562,
0.0033008710570321693,
0.0032195136567719105,
0.0031660258041816755,
0.0031240486730592897,
0.003064124828659008,
0.0030081415657375074,
0.0029894464253152286,
0.002933868368195425,
0.002868108179619097,
0.002833033532847013,
0.0027954980387391503,
0.002756496069975202,
0.0027115463732038983,
0.0026513258280258674,
0.0026236148660452987,
0.0026045192360283796,
0.0025577852926569953,
0.002548618032809769,
0.0025288676953923797,
0.0025092220708849023,
0.0024684699189451466,
0.002438820711573368,
0.002418084760360413,
0.0023922622551920125,
0.002372425079645364,
0.002336242177952406,
0.002316699383944883,
0.06686853909949163
],
"plddt_ce": 2.979875323986709,
"pae_ce": 3.100485519120767,
"training_target_count": 1024,
"evaluation_target_count": 256
},
"elapsed_seconds": 3505.863861504,
"controller_app_id": "ap-lEsPyOKZ8I0yCycPonQMog",
"controller_call_id": "9791b297b7e04815beb8861265616b27"
}