| { | |
| "primary_model_predeclared": "fingerprint_plus_descriptors_et", | |
| "metrics": { | |
| "descriptor_only_ridge": { | |
| "n": 402, | |
| "r2": 0.8050577764811528, | |
| "mae": 1.2771985520889508, | |
| "rmse": 1.6069980413118181, | |
| "bias": -0.3375192136906866, | |
| "calibration_slope": 0.824295960804293, | |
| "calibration_intercept": 0.9413177223359759 | |
| }, | |
| "descriptor_only_et": { | |
| "n": 402, | |
| "r2": 0.9160940722283824, | |
| "mae": 0.786672036602383, | |
| "rmse": 1.0542866607622106, | |
| "bias": -0.09710358522247929, | |
| "calibration_slope": 0.9232936780578318, | |
| "calibration_intercept": 0.46119250276406193 | |
| }, | |
| "fingerprint_no_lab_et": { | |
| "n": 402, | |
| "r2": 0.367771733023987, | |
| "mae": 2.0556469817245975, | |
| "rmse": 2.8940054483095072, | |
| "bias": 0.2096579244183337, | |
| "calibration_slope": 0.5976655092755359, | |
| "calibration_intercept": 3.1379924677285556 | |
| }, | |
| "fingerprint_only_et": { | |
| "n": 402, | |
| "r2": 0.8442743063820981, | |
| "mae": 0.9521517758909083, | |
| "rmse": 1.4362912896849003, | |
| "bias": 0.033803303142497985, | |
| "calibration_slope": 0.9271433206061932, | |
| "calibration_intercept": 0.5640803136856282 | |
| }, | |
| "fingerprint_plus_descriptors_et": { | |
| "n": 402, | |
| "r2": 0.9531758494934698, | |
| "mae": 0.5666034201813677, | |
| "rmse": 0.7875848315689666, | |
| "bias": -0.002449886054562076, | |
| "calibration_slope": 0.9502005872689682, | |
| "calibration_intercept": 0.36000807839749216 | |
| }, | |
| "fingerprint_no_lab_plus_lab_affine": { | |
| "n": 402, | |
| "r2": 0.7405282335514272, | |
| "mae": 1.3049487974122838, | |
| "rmse": 1.8539902418547447, | |
| "bias": 0.16788912820882265, | |
| "calibration_slope": 0.8305655254516356, | |
| "calibration_intercept": 1.4010939269179248 | |
| }, | |
| "lab_median": { | |
| "n": 402, | |
| "r2": 0.42980649533990045, | |
| "mae": 2.1676878109452735, | |
| "rmse": 2.748359389292354, | |
| "bias": 0.19829975124378116, | |
| "calibration_slope": 0.5128770162462994, | |
| "calibration_intercept": 3.7437553188182906 | |
| } | |
| }, | |
| "feature_dimensions": { | |
| "descriptor_only": 28, | |
| "fingerprint_only": 2071, | |
| "fingerprint_plus_descriptors": 2076 | |
| }, | |
| "selection_rule": "No outer-test model selection; all fixed models are reported." | |
| } | |