Table 2.

Statistics Results of ML Model of Human $f_{\mathit{up}}$, Caco-2 cell Permeability and CLt

Parameter	Method	$R_{\mathit{train}}^2$	$RMS{E}_{\mathit{train}}$	$R_{\mathit{test}}^2$	$RMS{E}_{\mathit{test}}$
$f_{\mathit{up}}$	SVM	0.672	0.408	0.662	0.427
	RF	0.605	0.447	0.626	0.439
	XGB	0.673	0.407	0.663	0.416
	GBM	0.664	0.412	0.690	0.399
	DMPNN	0.920	0.203	0.899	0.223
Caco-2	SVM	0.568	0.519	0.569	0.527
	RF	0.497	0.561	0.499	0.568
	XGB	0.554	0.528	0.570	0.526
	GBM	0.550	0.530	0.552	0.537
	DMPNN	0.950	0.177	0.877	0.271
CLt	SVM	0.308	0.542	0.277	0.504
	RF	0.255	0.563	0.238	0.517
	XGB	0.295	0.548	0.278	0.503
	GBM	0.295	0.548	0.278	0.503
	DMPNN	0.678	0.362	0.546	0.411