| { | |
| "primary_model_predeclared": "fingerprint_plus_descriptors_et", | |
| "metrics": { | |
| "descriptor_only_ridge": { | |
| "n": 391, | |
| "r2": 0.8228499758611462, | |
| "mae": 1.355932043876065, | |
| "rmse": 1.768628626680874, | |
| "bias": -0.2221587402894955, | |
| "calibration_slope": 0.8078259104412557, | |
| "calibration_intercept": 1.2474392824266713 | |
| }, | |
| "descriptor_only_et": { | |
| "n": 391, | |
| "r2": 0.9117106489699729, | |
| "mae": 0.8297925508377869, | |
| "rmse": 1.248591012472299, | |
| "bias": -0.06569718439751333, | |
| "calibration_slope": 0.8945504595395685, | |
| "calibration_intercept": 0.7406989146437573 | |
| }, | |
| "fingerprint_no_lab_et": { | |
| "n": 391, | |
| "r2": 0.5309043644049862, | |
| "mae": 2.0800006101173576, | |
| "rmse": 2.8780394219590764, | |
| "bias": 0.013271100145887293, | |
| "calibration_slope": 0.6539691323734693, | |
| "calibration_intercept": 2.659446138780642 | |
| }, | |
| "fingerprint_only_et": { | |
| "n": 391, | |
| "r2": 0.8751383869171369, | |
| "mae": 1.0295073730861024, | |
| "rmse": 1.4848429211425032, | |
| "bias": 0.19041704231031886, | |
| "calibration_slope": 0.9055094935954786, | |
| "calibration_intercept": 0.9130069694767776 | |
| }, | |
| "fingerprint_plus_descriptors_et": { | |
| "n": 391, | |
| "r2": 0.951642596632418, | |
| "mae": 0.6036743691898592, | |
| "rmse": 0.9240543770601332, | |
| "bias": 0.027259883072104293, | |
| "calibration_slope": 0.9389926694230583, | |
| "calibration_intercept": 0.4937965144823386 | |
| }, | |
| "fingerprint_no_lab_plus_lab_affine": { | |
| "n": 391, | |
| "r2": 0.8281998701183391, | |
| "mae": 1.2618100255709905, | |
| "rmse": 1.7417177834261413, | |
| "bias": 0.0034513128226940364, | |
| "calibration_slope": 0.8572848793878669, | |
| "calibration_intercept": 1.094825595093864 | |
| }, | |
| "lab_median": { | |
| "n": 391, | |
| "r2": 0.433531368995719, | |
| "mae": 2.5654923279028132, | |
| "rmse": 3.1626706975563526, | |
| "bias": -0.050814577468030676, | |
| "calibration_slope": 0.45911908011502073, | |
| "calibration_intercept": 4.085422166064902 | |
| } | |
| }, | |
| "feature_dimensions": { | |
| "descriptor_only": 28, | |
| "fingerprint_only": 2071, | |
| "fingerprint_plus_descriptors": 2076 | |
| }, | |
| "selection_rule": "No outer-test model selection; all fixed models are reported." | |
| } | |