| { | |
| "primary_model_predeclared": "fingerprint_plus_descriptors_et", | |
| "metrics": { | |
| "descriptor_only_ridge": { | |
| "n": 326, | |
| "r2": 0.7437186544585839, | |
| "mae": 1.408001688840199, | |
| "rmse": 1.803442286614193, | |
| "bias": -0.20837928159397803, | |
| "calibration_slope": 0.7708313907944713, | |
| "calibration_intercept": 1.549646931596986 | |
| }, | |
| "descriptor_only_et": { | |
| "n": 326, | |
| "r2": 0.8939283537880169, | |
| "mae": 0.8587327525680808, | |
| "rmse": 1.1602281691140444, | |
| "bias": -0.04847130423932304, | |
| "calibration_slope": 0.8728434442408193, | |
| "calibration_intercept": 0.9269875903217232 | |
| }, | |
| "fingerprint_no_lab_et": { | |
| "n": 326, | |
| "r2": 0.26212276537652845, | |
| "mae": 2.226013879287629, | |
| "rmse": 3.060101323191937, | |
| "bias": 0.25676666834054923, | |
| "calibration_slope": 0.5702807912891076, | |
| "calibration_intercept": 3.5532811248554057 | |
| }, | |
| "fingerprint_only_et": { | |
| "n": 326, | |
| "r2": 0.8165454728218113, | |
| "mae": 1.0361804357873203, | |
| "rmse": 1.525836387918415, | |
| "bias": 0.03715793271984111, | |
| "calibration_slope": 0.8988189189304852, | |
| "calibration_intercept": 0.8133505946025902 | |
| }, | |
| "fingerprint_plus_descriptors_et": { | |
| "n": 326, | |
| "r2": 0.9356610040213986, | |
| "mae": 0.6298370551405831, | |
| "rmse": 0.9036097131462943, | |
| "bias": 0.05396994473314909, | |
| "calibration_slope": 0.9174705417539802, | |
| "calibration_intercept": 0.687080000512338 | |
| }, | |
| "fingerprint_no_lab_plus_lab_affine": { | |
| "n": 326, | |
| "r2": 0.6384252052188621, | |
| "mae": 1.566578168274785, | |
| "rmse": 2.1421152110669395, | |
| "bias": 0.11415541718540383, | |
| "calibration_slope": 0.8082083598603588, | |
| "calibration_intercept": 1.5854508620776155 | |
| }, | |
| "lab_median": { | |
| "n": 326, | |
| "r2": 0.3813799665671198, | |
| "mae": 2.1785981595092023, | |
| "rmse": 2.801920063077693, | |
| "bias": -0.3939110429447854, | |
| "calibration_slope": 0.48585957115122325, | |
| "calibration_intercept": 3.5502257841315683 | |
| } | |
| }, | |
| "feature_dimensions": { | |
| "descriptor_only": 28, | |
| "fingerprint_only": 2071, | |
| "fingerprint_plus_descriptors": 2076 | |
| }, | |
| "selection_rule": "No outer-test model selection; all fixed models are reported." | |
| } | |