chromatography-rt-prediction / artifacts /summary /classical_metrics_aggregate.csv
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strategy,model,r2_mean,r2_sd,mae_mean,mae_sd,rmse_mean,rmse_sd,bias_mean,bias_sd,calibration_slope_mean,calibration_slope_sd,calibration_intercept_mean,calibration_intercept_sd
canonical_grouped,descriptor_only_et,0.9072443583287907,0.01173842334229866,0.8250657800027502,0.03626214925052647,1.1543686141161846,0.09728461369584165,-0.07042402461977189,0.02465830392121965,0.8968958606127398,0.02530676199542987,0.7096263359098475,0.2344469977630202
canonical_grouped,descriptor_only_ridge,0.7905421356002943,0.04151468871815666,1.3470440949350717,0.06585295645052475,1.726356318202295,0.10482269041665557,-0.25601907852472006,0.07091665808918579,0.8009844206800066,0.027381007070572453,1.2461346454532112,0.3041667030893683
canonical_grouped,fingerprint_no_lab_et,0.38693295426850055,0.1354114149315321,2.1205538237098613,0.09213925491245589,2.9440487311535066,0.10082103743011372,0.15989856430159008,0.12914920972282853,0.6073051443127042,0.04266880044131156,3.1169065771215343,0.44729040529597375
canonical_grouped,fingerprint_no_lab_plus_lab_affine,0.7357177696295428,0.09497874120973075,1.37777899708602,0.16492144702908493,1.9126077454492751,0.20653458260321236,0.09516528607230684,0.08384758548706152,0.8320195882332871,0.024570549773320235,1.360456794696468,0.24782417262468065
canonical_grouped,fingerprint_only_et,0.8453193887070154,0.029310434035424028,1.005946528254777,0.04670694785437245,1.4823235329152729,0.044825680610472325,0.08712609272421933,0.08946831050544608,0.910490577710719,0.01480460508740567,0.763479292588332,0.1797298329544843
canonical_grouped,fingerprint_plus_descriptors_et,0.9468264833824288,0.009699931087650797,0.6000382815039367,0.03177324342561859,0.871749640591798,0.0736021900423127,0.02625998058356377,0.028223202870482866,0.9355545994820021,0.0166336770902585,0.5136281977973896,0.16443534384768468
canonical_grouped,lab_median,0.4149059436342464,0.029094020428037742,2.3039260994524295,0.2265886754137666,2.9043167166421333,0.22533812601234043,-0.0821419563896783,0.29734569055383764,0.4859518891708478,0.026879086968054213,3.79313442300492,0.2709935677397864
scaffold_aware,descriptor_only_et,0.7907308040313907,0.0044694587790913955,1.194956401921125,0.046970822214923734,1.5595526502267625,0.04878881818128484,-0.6255397578410545,0.03383484688262927,0.8602151488005164,0.026088949026438102,0.5310260967504502,0.1993686366490882
scaffold_aware,descriptor_only_ridge,0.6584103897261396,0.01316924069112422,1.5546949512333852,0.042712379214980535,1.9917579788601119,0.03815538102944321,-0.9318335543677073,0.05459081033921433,0.741496616163318,0.015293146467164466,1.2124688361785672,0.13255178629217582
scaffold_aware,fingerprint_no_lab_et,0.11758933380557668,0.06199016975684441,2.4587127637449337,0.06912365688929885,3.2001751647337606,0.10150206211747073,0.026468598304278917,0.1621074975778216,0.36732006226735286,0.03564712673620219,5.280538940038132,0.21957472904943834
scaffold_aware,fingerprint_no_lab_plus_lab_affine,0.5959329496653868,0.053814207408761174,1.6630130482462657,0.033499219553201814,2.161917299575433,0.09842781056275031,-0.11891258629859329,0.11891406786461774,0.703866137342143,0.03127594579794495,2.338008923363009,0.23984625242150137
scaffold_aware,fingerprint_only_et,0.5517919596704843,0.08989094017948725,1.698284195714652,0.1172540558488498,2.2699941305846,0.17026228459766501,-0.1524260592231155,0.2840915399518112,0.9299457449531151,0.041535152669439294,0.4244289581047744,0.6138383137574726
scaffold_aware,fingerprint_plus_descriptors_et,0.826325276400988,0.020701079064791125,0.9720736670020771,0.005858164687260758,1.4174397758495505,0.0398390201996537,-0.059106387686011896,0.10343174210276454,0.94312786387107,0.027013200707667856,0.4095816344089423,0.30771854003381977
scaffold_aware,lab_median,0.342947207484428,0.013308164097577138,2.194028695108168,0.06557571295873368,2.7632994309172374,0.07903557178326862,-0.9749187002119206,0.21546830605276665,0.6170448570976421,0.007405210195500771,2.2056819759799287,0.07493707554129483