| { | |
| "primary_model_predeclared": "fingerprint_plus_descriptors_et", | |
| "metrics": { | |
| "descriptor_only_ridge": { | |
| "n": 755, | |
| "r2": 0.6472904802180963, | |
| "mae": 1.5268140410227866, | |
| "rmse": 1.9636976180170096, | |
| "bias": -0.8690388373073398, | |
| "calibration_slope": 0.7254005666853075, | |
| "calibration_intercept": 1.365383159593955 | |
| }, | |
| "descriptor_only_et": { | |
| "n": 755, | |
| "r2": 0.7856080340462093, | |
| "mae": 1.1616402779285793, | |
| "rmse": 1.530982674082865, | |
| "bias": -0.5944357835150883, | |
| "calibration_slope": 0.8359485972058344, | |
| "calibration_intercept": 0.740454309305015 | |
| }, | |
| "fingerprint_no_lab_et": { | |
| "n": 755, | |
| "r2": 0.04622602641119633, | |
| "mae": 2.459426220966685, | |
| "rmse": 3.2291539920338845, | |
| "bias": 0.19184491138056553, | |
| "calibration_slope": 0.40308219395839995, | |
| "calibration_intercept": 5.048979028743831 | |
| }, | |
| "fingerprint_only_et": { | |
| "n": 755, | |
| "r2": 0.5377926127036947, | |
| "mae": 1.6367073426589425, | |
| "rmse": 2.2479386979251537, | |
| "bias": 0.17559232056402868, | |
| "calibration_slope": 0.8825854497665596, | |
| "calibration_intercept": 1.1309972557854788 | |
| }, | |
| "fingerprint_plus_descriptors_et": { | |
| "n": 755, | |
| "r2": 0.8042172729174755, | |
| "mae": 0.9784261104601888, | |
| "rmse": 1.4630299248562042, | |
| "bias": 0.026647207142825043, | |
| "calibration_slope": 0.9132422532368442, | |
| "calibration_intercept": 0.73259701712306 | |
| }, | |
| "fingerprint_no_lab_plus_lab_affine": { | |
| "n": 755, | |
| "r2": 0.5338423819598639, | |
| "mae": 1.633681868968718, | |
| "rmse": 2.257524204989089, | |
| "bias": -0.005987891388552659, | |
| "calibration_slope": 0.7230371129431625, | |
| "calibration_intercept": 2.2476655837658495 | |
| }, | |
| "lab_median": { | |
| "n": 755, | |
| "r2": 0.33460484250795, | |
| "mae": 2.1545862503443707, | |
| "rmse": 2.6971545980184786, | |
| "bias": -0.9051028060794702, | |
| "calibration_slope": 0.6139351208124874, | |
| "calibration_intercept": 2.236316125033318 | |
| } | |
| }, | |
| "feature_dimensions": { | |
| "descriptor_only": 28, | |
| "fingerprint_only": 2071, | |
| "fingerprint_plus_descriptors": 2076 | |
| }, | |
| "selection_rule": "No outer-test model selection; all fixed models are reported." | |
| } | |