Table 3.

MAE and MEDAE results weighted CatBoost regressors with large overall weights for non-retained molecules (1/2, 1/1 and 2/1)

Features	Metric	CB 1/2			CB 1/1			CB 2/1
		desc	fgp	desc+fgp	desc	fgp	desc+fgp	desc	fgp	desc+fgp
All	MAE (s)	$57.78\pm 1.04$	$58.37\pm 0.82$	$55.34\pm 1.02$	$59.02\pm 1.11$	$59.52\pm 0.87$	$56.67\pm 0.89$	$60.90\pm 1.17$	$61.03\pm 0.96$	$58.49\pm 1.16$
	MEDAE (s)	$34.40\pm 0.44$	$35.02\pm 0.54$	$32.39\pm 0.69$	$35.62\pm 0.74$	$36.04\pm 0.61$	$33.71\pm 0.61$	$37.46\pm 0.66$	$37.48\pm 0.75$	$35.49\pm 0.96$
Non-retained	MAE (s)	$168.46\pm 8.31$	$169.78\pm 7.59$	$167.70\pm 8.14$	$166.46\pm 8.14$	$166.81\pm 7.80$	$165.52\pm 7.85$	$164.59\pm 7.98$	$165.19\pm 7.51$	$162.96\pm 7.96$
	MEDAE (s)	$16.12\pm 2.20$	$15.99\pm 2.05$	$15.34\pm 2.65$	$12.32\pm 2.20$	$10.93\pm 1.42$	$11.48\pm 1.94$	$9.59\pm 1.30$	$9.10\pm 1.11$	$9.49\pm 1.32$
Retained	MAE (s)	$54.86\pm 1.14$	$55.43\pm 0.87$	$52.38\pm 1.08$	$56.19\pm 1.15$	$56.69\pm 0.90$	$53.80\pm 0.94$	$58.16\pm 1.25$	$58.28\pm 1.04$	$55.74\pm 1.24$
	MEDAE (s)	$34.71\pm 0.41$	$35.38\pm 0.53$	$32.70\pm 0.63$	$36.00\pm 0.65$	$36.43\pm 0.57$	$34.06\pm 0.57$	$37.88\pm 0.65$	$37.93\pm 0.72$	$35.94\pm 0.91$

In this table, desc, fgp and desc+fgp refer to the input features used by each regressor. desc means descriptors, fgp means fingerprints and desc+fgp means that both descriptors and fingerprints have been used