Performance of all models tested for the prediction of copolymer EA and IP values. Average cross-validated RMSE values are shown. The standard error of the mean is reported in parenthesis and it applies to the least significant digits (e.g., 0.22(1) is equivalent to 0.22 ± 0.01). The best performance across all models for each task is bolded.

Approach		Cross-validation split
		Random split		Monomer split
		EA (eV)	IP (eV)	EA (eV)	IP (eV)
Monomer repr.	RF, binary FPs	0.19(0)	0.18(0)	0.33(2)	0.36(2)
	RF, count FPs	0.19(0)	0.18(0)	0.31(2)	0.35(3)
	NN, binary FPs	0.22(1)	0.19(0)	0.36(7)	0.30(3)
	NN, count FPs	0.23(0)	0.20(1)	0.26(1)	0.32(3)
	D-MPNN	0.17(0)	0.16(0)	0.20(1)	0.20(2)
Polymer repr.	RF, binary FPs	0.15(0)	0.14(0)	0.31(2)	0.34(2)
	RF, count FPs	0.09(0)	0.08(0)	0.25(3)	0.27(3)
	NN, binary FPs	0.18(0)	0.16(0)	0.28(3)	0.25(2)
	NN, count FPs	0.19(1)	0.14(3)	0.27(3)	0.20(2)
	wD-MPNN	0.03(0)	0.03(0)	0.10(1)	0.09(2)