Table 2 TL for the prediction of the catalytic activity of OPSs in CA^a

Entry	Model	Source^b	Descriptor set^c	Avg R²	Max R²	Std R²
1	TrAB	All	DFT	0.65	0.80	0.10
2	CORAL	All	DFT	0.08	0.46	0.22
3	FA	All	DFT	0.55	0.73	0.10
4	BW	All	DFT	0.63	0.79	0.11
5	TrAB	S1	DFT	0.68	0.85	0.11
6	TrAB	S2	DFT	0.50	0.78	0.16
7	TrAB	S3	DFT	0.64	0.86	0.15
8	TrAB	S4	DFT	0.49	0.71	0.13
9	TrAB	S5	DFT	0.53	0.73	0.11
10	TrAB	S1	DFT_FE	0.74	0.88	0.09

^aAvg R², Max R², Std R²: Average, maximum, and standard deviation of R² scores over 100 runs on the test set.
^bEach source domain consists of the following reaction datasets: All (CO_a, CO_b, CO_c, CO_d, CO_e, CS, CN), S1 (CO_e, CS, CN), S2 (CN), S3 (CS, CN), S4 (CO_a, CO_d), and S5 (CO_a, CO_b, CO_c, CO_d).
^cDFT_FE includes E_HOMO, E(S₁), E(T₁), ΔE_ST, ΔDM, P(E(S₁)) * P(E(T₁)), P(ΔDM) * P(E(S₁)), P(ΔDM) * P(E_HOMO), P(E(S₁)) + P(E_HOMO), P(ΔE_ST) – P(E(S₁)), P(ΔE_ST) / P(E_HOMO), while DFT includes E_HOMO, E_LUMO, E(S₁), E(T₁), ΔE_ST, f(S₁), and ΔDM.

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