| { | |
| "primary_model_predeclared": "fingerprint_plus_descriptors_et", | |
| "metrics": { | |
| "descriptor_only_ridge": { | |
| "n": 755, | |
| "r2": 0.6549876049325366, | |
| "mae": 1.5334027727076927, | |
| "rmse": 1.9763722585897212, | |
| "bias": -0.9584586801423178, | |
| "calibration_slope": 0.7432543132266595, | |
| "calibration_intercept": 1.1417460724390367 | |
| }, | |
| "descriptor_only_et": { | |
| "n": 755, | |
| "r2": 0.7927499874588876, | |
| "mae": 1.174549857469589, | |
| "rmse": 1.531788070799398, | |
| "bias": -0.6615662156789585, | |
| "calibration_slope": 0.8568893134791333, | |
| "calibration_intercept": 0.5090931545080265 | |
| }, | |
| "fingerprint_no_lab_et": { | |
| "n": 755, | |
| "r2": 0.1580917669816242, | |
| "mae": 2.3892351397706144, | |
| "rmse": 3.0873351573369847, | |
| "bias": 0.0197202012858626, | |
| "calibration_slope": 0.3317890644890706, | |
| "calibration_intercept": 5.485750809721414 | |
| }, | |
| "fingerprint_only_et": { | |
| "n": 755, | |
| "r2": 0.469722026442444, | |
| "mae": 1.8334983469889594, | |
| "rmse": 2.45020935819713, | |
| "bias": -0.31312466554967405, | |
| "calibration_slope": 0.9470745005450408, | |
| "calibration_intercept": 0.11981108065499385 | |
| }, | |
| "fingerprint_plus_descriptors_et": { | |
| "n": 755, | |
| "r2": 0.8295076956508632, | |
| "mae": 0.9709106367906593, | |
| "rmse": 1.3893248079608502, | |
| "bias": -0.029991060497377105, | |
| "calibration_slope": 0.9503343444640431, | |
| "calibration_intercept": 0.37627884458877703 | |
| }, | |
| "fingerprint_no_lab_plus_lab_affine": { | |
| "n": 755, | |
| "r2": 0.6248475128565931, | |
| "mae": 1.6558392433807299, | |
| "rmse": 2.060892388601334, | |
| "bias": -0.10772461597374951, | |
| "calibration_slope": 0.667775177343711, | |
| "calibration_intercept": 2.609906827954704 | |
| }, | |
| "lab_median": { | |
| "n": 755, | |
| "r2": 0.3359420336076675, | |
| "mae": 2.157773187562914, | |
| "rmse": 2.7419175783172145, | |
| "bias": -0.8030153888609272, | |
| "calibration_slope": 0.6254978621783458, | |
| "calibration_intercept": 2.260448615499457 | |
| } | |
| }, | |
| "feature_dimensions": { | |
| "descriptor_only": 28, | |
| "fingerprint_only": 2071, | |
| "fingerprint_plus_descriptors": 2076 | |
| }, | |
| "selection_rule": "No outer-test model selection; all fixed models are reported." | |
| } | |