Table 2.

Evaluations of 5 × 10-fold cross-validation of random forest, ChemProp, DeepDelta, LGBMsub, and Delta LGBMsub

Dataset	Pearson’s r					Mean absolute error					Root mean squared error
	RF	ChemProp	DeepDelta	LGBMsub	Delta LGBMsub	RF	ChemProp	DeepDelta	LGBMsub	Delta LGBMsub	RF	ChemProp	DeepDelta	LGBMsub	Delta LGBMsub
Fraction Unbound, Brain	0.535 ± 0.008	0.483 ± 0.023	0.701 ± 0.013	0.47 ± 0.041	0.53 ± 0.015	0.713 ± 0.008	0.740 ± 0.01	0.642 ± 0.014	1.003 ± 0.008	0.726 ± 0.011	0.928 ± 0.01	0.965 ± 0.019	0.830 ± 0.023	1.311 ± 0.014	0.939 ± 0.014
Renal Clearance	0.461 ± 0.01	0.478 ± 0.013	0.465 ± 0.023	0.283 ± 0.016	0.443 ± 0.007	0.256 ± 0.002	0.262 ± 0.004	0.269 ± 0.006	0.307 ± 0.003	0.265 ± 0.002	0.337 ± 0.002	0.339 ± 0.005	0.350 ± 0.008	0.396 ± 0.004	0.344 ± 0.002
Free Solvation	0.843 ± 0.005	0.967 ± 0.0	0.971 ± 0.001	0.589 ± 0.007	0.898 ± 0.003	1.874 ± 0.028	0.937 ± 0.006	0.806 ± 0.003	4.23 ± 0.058	1.656 ± 0.027	2.914 ± 0.045	1.372 ± 0.009	1.290 ± 0.023	5.472 ± 0.064	2.415 ± 0.037
Microsomal Clearance	0.444 ± 0.002	0.451 ± 0.011	0.468 ± 0.007	0.273 ± 0.011	0.42 ± 0.01	0.434 ± 0.002	0.436 ± 0.003	0.444 ± 0.002	0.509 ± 0.004	0.443 ± 0.002	0.544 ± 0.001	0.546 ± 0.005	0.557 ± 0.002	0.638 ± 0.005	0.556 ± 0.003
Hemolytic Toxicity	0.821 ± 0.002	0.778 ± 0.003	0.842 ± 0.002	0.706 ± 0.007	0.816 ± 0.003	0.506 ± 0.002	0.566 ± 0.006	0.487 ± 0.004	0.897 ± 0.008	0.516 ± 0.004	0.663 ± 0.005	0.729 ± 0.007	0.635 ± 0.006	1.127 ± 0.01	0.672 ± 0.005
Hepatic Clearance	0.438 ± 0.004	0.431 ± 0.005	0.392 ± 0.007	0.28 ± 0.013	0.424 ± 0.013	0.45 ± 0.002	0.455 ± 0.002	0.494 ± 0.003	0.529 ± 0.006	0.46 ± 0.005	0.564 ± 0.002	0.570 ± 0.002	0.622 ± 0.004	0.663 ± 0.008	0.575 ± 0.005
Caco2	0.829 ± 0.006	0.851 ± 0.005	0.853 ± 0.005	0.565 ± 0.013	0.829 ± 0.004	0.472 ± 0.006	0.451 ± 0.006	0.444 ± 0.006	0.82 ± 0.012	0.473 ± 0.005	0.614 ± 0.01	0.575 ± 0.007	0.572 ± 0.008	1.036 ± 0.014	0.61 ± 0.007
Aqueous Solubility	0.837 ± 0.003	0.951 ± 0.001	0.957 ± 0.001	0.596 ± 0.006	0.852 ± 0.003	1.237 ± 0.003	0.687 ± 0.005	0.644 ± 0.006	2.184 ± 0.029	1.197 ± 0.004	1.623 ± 0.011	0.915 ± 0.008	0.859 ± 0.012	2.783 ± 0.038	1.562 ± 0.011
Volume of Distribution at Steady State	0.728 ± 0.003	0.697 ± 0.003	0.746 ± 0.005	0.578 ± 0.006	0.719 ± 0.003	0.483 ± 0.003	0.505 ± 0.004	0.470 ± 0.004	0.772 ± 0.006	0.493 ± 0.003	0.632 ± 0.003	0.670 ± 0.004	0.618 ± 0.006	0.969 ± 0.008	0.64 ± 0.003
Half-life	0.529 ± 0.006	0.508 ± 0.008	0.534 ± 0.004	0.330 ± 0.007	0.514 ± 0.003	0.586 ± 0.003	0.600 ± 0.003	0.597 ± 0.003	0.662 ± 0.003	0.594 ± 0.005	0.762 ± 0.003	0.784 ± 0.004	0.778 ± 0.004	0.849 ± 0.003	0.771 ± 0.002

Average and standard deviation of Pearson’s r, MAE, and RMSE are presented for all 5 models. Best performance per dataset (p < 0.05) is bolded