| { | |
| "primary_model_predeclared": "fingerprint_plus_descriptors_et", | |
| "metrics": { | |
| "descriptor_only_ridge": { | |
| "n": 755, | |
| "r2": 0.6729530840277859, | |
| "mae": 1.6038680399696765, | |
| "rmse": 2.0352040599736045, | |
| "bias": -0.9680031456534641, | |
| "calibration_slope": 0.7558349685779872, | |
| "calibration_intercept": 1.1302772765027098 | |
| }, | |
| "descriptor_only_et": { | |
| "n": 755, | |
| "r2": 0.7938343905890753, | |
| "mae": 1.2486790703652069, | |
| "rmse": 1.615887205798025, | |
| "bias": -0.620617274329117, | |
| "calibration_slope": 0.8878075357165816, | |
| "calibration_intercept": 0.3435308264383092 | |
| }, | |
| "fingerprint_no_lab_et": { | |
| "n": 755, | |
| "r2": 0.1484502080239095, | |
| "mae": 2.527476930497501, | |
| "rmse": 3.2840363448304117, | |
| "bias": -0.13215931775359138, | |
| "calibration_slope": 0.367088928354588, | |
| "calibration_intercept": 5.30688698164915 | |
| }, | |
| "fingerprint_only_et": { | |
| "n": 755, | |
| "r2": 0.6478612398653143, | |
| "mae": 1.6246468974960546, | |
| "rmse": 2.111834335631517, | |
| "bias": -0.3197458326837011, | |
| "calibration_slope": 0.9601772845477448, | |
| "calibration_intercept": 0.02247853787385024 | |
| }, | |
| "fingerprint_plus_descriptors_et": { | |
| "n": 755, | |
| "r2": 0.845250860634625, | |
| "mae": 0.9668842537553833, | |
| "rmse": 1.3999645947315964, | |
| "bias": -0.17397530970348363, | |
| "calibration_slope": 0.9658069939123226, | |
| "calibration_intercept": 0.11986904151498985 | |
| }, | |
| "fingerprint_no_lab_plus_lab_affine": { | |
| "n": 755, | |
| "r2": 0.6291089541797033, | |
| "mae": 1.6995180323893495, | |
| "rmse": 2.167335305135877, | |
| "bias": -0.2430252515334777, | |
| "calibration_slope": 0.7207861217395551, | |
| "calibration_intercept": 2.1564543583684737 | |
| }, | |
| "lab_median": { | |
| "n": 755, | |
| "r2": 0.35829474633766656, | |
| "mae": 2.2697266474172184, | |
| "rmse": 2.8508261164160187, | |
| "bias": -1.2166379056953645, | |
| "calibration_slope": 0.6117015883020932, | |
| "calibration_intercept": 2.1202811874070107 | |
| } | |
| }, | |
| "feature_dimensions": { | |
| "descriptor_only": 28, | |
| "fingerprint_only": 2071, | |
| "fingerprint_plus_descriptors": 2076 | |
| }, | |
| "selection_rule": "No outer-test model selection; all fixed models are reported." | |
| } | |