Add evaluated crossdocked-scaffold checkpoint and metrics; simplify GEOM scaffold name

320d7f0 verified 1 day ago

3.92 kB

model,epoch,panel,row_type,seed,weights,integration_steps,n_conditions,n_attempts,validity,uniqueness,similarity,recovery,chemistry_validity_exported_component_percent,chemistry_validity_exported_component_diffdec_weighted_percent,diffdec_validity_pooled_percent,diffdec_rejected_identical_scaffold_percent,diffdec_rejected_missing_scaffold_percent,diffdec_valid_chemistry_invalid_count,vina_score,reference_vina_score,high_affinity,docking_attempts,docking_successes,docking_failures,docking_timeouts,reference_docking_attempts,reference_docking_successes,invalid_predictions_replaced,high_affinity_denominator,docking_scored_groups
crossdocked-scaffold,100,single,seed,42,ema,100,43,4300,88.29333333333334,52.160000000000004,0.8201344609798162,38.333333333333336,92.55813953488372,90.17333333333333,91.34883720930233,1.96,9.746666666666668,10,-8.033422353523228,-8.272,0.3995,4300,4282,18,0,43,43,372,4300,25
crossdocked-scaffold,100,single,seed,43,ema,100,43,4300,89.53999999999999,54.076666666666675,0.8151260011360819,40.333333333333336,93.55813953488372,91.71333333333334,92.11627906976744,2.12,8.34,5,-8.04678868797334,-8.199333333333334,0.46490000000000004,4300,4286,14,0,43,43,339,4300,25
crossdocked-scaffold,100,single,seed,44,ema,100,43,4300,88.31333333333333,53.72,0.8118672428330638,38.333333333333336,92.30232558139535,90.52333333333334,90.86046511627906,2.2800000000000002,9.406666666666668,8,-8.042993739683991,-8.128,0.4611333333333333,4300,4277,23,0,43,43,393,4300,25
crossdocked-scaffold,100,multi,seed,42,ema,100,102,10200,89.94150782013686,66.77343597262953,0.7637482772393612,32.28005865102639,92.86274509803921,91.88801319648093,91.86274509803921,1.8451612903225807,8.213330889540567,76,-8.097944471948894,-8.16168970814132,0.43488863287250384,10200,10078,122,0,102,102,830,10200,31
crossdocked-scaffold,100,multi,seed,43,ema,100,102,10200,89.63411534701858,66.49635874877809,0.7674004125271859,38.301564027370475,92.3529411764706,91.17148093841642,91.75490196078432,1.5580645161290323,8.807820136852396,87,-8.078235112509262,-8.61673579109063,0.3721236559139785,10200,10089,111,0,102,102,841,10200,31
crossdocked-scaffold,100,multi,seed,44,ema,100,102,10200,89.83097507331378,66.02837243401758,0.7701394214114178,42.898338220918866,92.40196078431373,91.74369501466275,91.44117647058823,1.6419354838709674,8.52708944281525,63,-8.0883624708498,-8.491228878648235,0.4027611367127496,10200,10099,101,0,102,102,873,10200,31
crossdocked-scaffold,100,single,mean,,ema,100,43,4300,88.71555555555555,53.31888888888889,0.8157092349829873,39.0,92.8062015503876,90.80333333333334,91.44186046511628,2.12,9.164444444444445,7.666666666666667,-8.04106826039352,-8.199777777777777,0.44184444444444443,4300,4281.666666666667,18.333333333333332,0,43,43,368,4300,25
crossdocked-scaffold,100,single,std,,ema,100,43,4300,0.7140598584722949,1.0193480123933985,0.004164354122985984,1.1547005383792515,0.663640146537193,0.8072793816269578,0.633053841340294,0.16000000000000014,0.7339492363109881,2.516611478423583,0.00688805684003741,0.07200102879923423,0.03671969397919766,0.0,4.509249752822894,4.509249752822894,0.0,0.0,0.0,27.2213151776324,0.0,0.0
crossdocked-scaffold,100,multi,mean,,ema,100,102,10200,89.80219941348975,66.43272238514173,0.7670960370593216,37.826653633105245,92.53921568627452,91.60106304985337,91.68627450980392,1.6817204301075268,8.516080156402737,75.33333333333333,-8.088180685102651,-8.423218125960062,0.40325780849974396,10200,10088.666666666666,111.33333333333333,0,102,102,848,10200,31
crossdocked-scaffold,100,multi,std,,ema,100,102,10200,0.15570344274027922,0.3765861245782725,0.0032064254671021605,5.325046494448182,0.28125467230942774,0.37896243514468936,0.21900301866361663,0.14762544123005955,0.29739749424437123,12.013880860626733,0.009855937140807926,0.23502304411011748,0.031385436038058344,0.0,10.503967504392486,10.503967504392486,0.0,0.0,0.0,22.338307903688676,0.0,0.0

	model,epoch,panel,row_type,seed,weights,integration_steps,n_conditions,n_attempts,validity,uniqueness,similarity,recovery,chemistry_validity_exported_component_percent,chemistry_validity_exported_component_diffdec_weighted_percent,diffdec_validity_pooled_percent,diffdec_rejected_identical_scaffold_percent,diffdec_rejected_missing_scaffold_percent,diffdec_valid_chemistry_invalid_count,vina_score,reference_vina_score,high_affinity,docking_attempts,docking_successes,docking_failures,docking_timeouts,reference_docking_attempts,reference_docking_successes,invalid_predictions_replaced,high_affinity_denominator,docking_scored_groups
	crossdocked-scaffold,100,single,seed,42,ema,100,43,4300,88.29333333333334,52.160000000000004,0.8201344609798162,38.333333333333336,92.55813953488372,90.17333333333333,91.34883720930233,1.96,9.746666666666668,10,-8.033422353523228,-8.272,0.3995,4300,4282,18,0,43,43,372,4300,25
	crossdocked-scaffold,100,single,seed,43,ema,100,43,4300,89.53999999999999,54.076666666666675,0.8151260011360819,40.333333333333336,93.55813953488372,91.71333333333334,92.11627906976744,2.12,8.34,5,-8.04678868797334,-8.199333333333334,0.46490000000000004,4300,4286,14,0,43,43,339,4300,25
	crossdocked-scaffold,100,single,seed,44,ema,100,43,4300,88.31333333333333,53.72,0.8118672428330638,38.333333333333336,92.30232558139535,90.52333333333334,90.86046511627906,2.2800000000000002,9.406666666666668,8,-8.042993739683991,-8.128,0.4611333333333333,4300,4277,23,0,43,43,393,4300,25
	crossdocked-scaffold,100,multi,seed,42,ema,100,102,10200,89.94150782013686,66.77343597262953,0.7637482772393612,32.28005865102639,92.86274509803921,91.88801319648093,91.86274509803921,1.8451612903225807,8.213330889540567,76,-8.097944471948894,-8.16168970814132,0.43488863287250384,10200,10078,122,0,102,102,830,10200,31
	crossdocked-scaffold,100,multi,seed,43,ema,100,102,10200,89.63411534701858,66.49635874877809,0.7674004125271859,38.301564027370475,92.3529411764706,91.17148093841642,91.75490196078432,1.5580645161290323,8.807820136852396,87,-8.078235112509262,-8.61673579109063,0.3721236559139785,10200,10089,111,0,102,102,841,10200,31
	crossdocked-scaffold,100,multi,seed,44,ema,100,102,10200,89.83097507331378,66.02837243401758,0.7701394214114178,42.898338220918866,92.40196078431373,91.74369501466275,91.44117647058823,1.6419354838709674,8.52708944281525,63,-8.0883624708498,-8.491228878648235,0.4027611367127496,10200,10099,101,0,102,102,873,10200,31
	crossdocked-scaffold,100,single,mean,,ema,100,43,4300,88.71555555555555,53.31888888888889,0.8157092349829873,39.0,92.8062015503876,90.80333333333334,91.44186046511628,2.12,9.164444444444445,7.666666666666667,-8.04106826039352,-8.199777777777777,0.44184444444444443,4300,4281.666666666667,18.333333333333332,0,43,43,368,4300,25
	crossdocked-scaffold,100,single,std,,ema,100,43,4300,0.7140598584722949,1.0193480123933985,0.004164354122985984,1.1547005383792515,0.663640146537193,0.8072793816269578,0.633053841340294,0.16000000000000014,0.7339492363109881,2.516611478423583,0.00688805684003741,0.07200102879923423,0.03671969397919766,0.0,4.509249752822894,4.509249752822894,0.0,0.0,0.0,27.2213151776324,0.0,0.0
	crossdocked-scaffold,100,multi,mean,,ema,100,102,10200,89.80219941348975,66.43272238514173,0.7670960370593216,37.826653633105245,92.53921568627452,91.60106304985337,91.68627450980392,1.6817204301075268,8.516080156402737,75.33333333333333,-8.088180685102651,-8.423218125960062,0.40325780849974396,10200,10088.666666666666,111.33333333333333,0,102,102,848,10200,31
	crossdocked-scaffold,100,multi,std,,ema,100,102,10200,0.15570344274027922,0.3765861245782725,0.0032064254671021605,5.325046494448182,0.28125467230942774,0.37896243514468936,0.21900301866361663,0.14762544123005955,0.29739749424437123,12.013880860626733,0.009855937140807926,0.23502304411011748,0.031385436038058344,0.0,10.503967504392486,10.503967504392486,0.0,0.0,0.0,22.338307903688676,0.0,0.0