Table 2.

MAE and MEDAE results for LightGBM and weighted CatBoost regressors with small overall weights for non-retained molecules (0, 1/80 and 1/40)

		LGB			CB 0			CB 1/80			CB 1/40
Features	Metric	desc	fgp	desc+fgp	desc	fgp	desc+fgp	desc	fgp	desc+fgp	desc	fgp	desc+fgp
All	MAE (s)	$55.88\pm 1.03$	$58.51\pm 0.42$	$53.04\pm 1.01$	$58.33\pm 0.52$	$59.05\pm 0.54$	$55.62\pm 0.44$	$54.76\pm 0.62$	$55.64\pm 0.44$	$52.16\pm 0.59$	$54.99\pm 0.70$	$55.83\pm 0.49$	$52.42\pm 0.67$
	MEDAE (s)	$32.92\pm 0.86$	$35.61\pm 0.77$	$30.60\pm 0.86$	$32.24\pm 0.27$	$32.95\pm 0.25$	$29.99\pm 0.20$	$32.34\pm 0.38$	$33.21\pm 0.43$	$30.04\pm 0.32$	$32.39\pm 0.10$	$33.42\pm 0.30$	$30.25\pm 0.38$
Non-retained	MAE (s)	$220.95\pm 3.37$	$221.34\pm 4.12$	$219.66\pm 2.68$	$487.59\pm 8.34$	$486.92\pm 9.00$	$484.03\pm 8.39$	$238.73\pm 5.13$	$241.84\pm 5.38$	$237.98\pm 5.68$	$215.67\pm 3.25$	$217.78\pm 2.70$	$214.64\pm 2.69$
	MEDAE (s)	$180.65\pm 15.02$	$179.68\pm 38.10$	$178.74\pm 24.13$	$481.10\pm 7.02$	$479.32\pm 8.16$	$476.80\pm 8.67$	$242.39\pm 16.82$	$242.41\pm 24.63$	$237.62\pm 17.12$	$163.75\pm 14.74$	$156.45\pm 28.25$	$160.99\pm 17.41$
Retained	MAE (s)	$51.53\pm 1.11$	$54.22\pm 0.44$	$48.64\pm 1.10$	$47.00\pm 0.32$	$47.76\pm 0.26$	$44.31\pm 0.26$	$49.90\pm 0.67$	$50.72\pm 0.55$	$47.26\pm 0.65$	$50.75\pm 0.78$	$51.55\pm 0.62$	$48.14\pm 0.76$
	MEDAE (s)	$32.70\pm 0.88$	$35.31\pm 0.81$	$30.36\pm 0.90$	$31.13\pm 0.17$	$31.92\pm 0.30$	$28.95\pm 0.16$	$31.92\pm 0.28$	$32.75\pm 0.44$	$29.62\pm 0.30$	$32.06\pm 0.08$	$33.02\pm 0.27$	$29.90\pm 0.32$

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