Table 2.

Summary of Kinetic Scheme Used in the Generation of the Synthetic Data Sets

	transition parameter	transition probability
molecule	${\pi }_{{\sigma }_1\to {\sigma }_1}$	0.96
	${\pi }_{{\sigma }_1\to {\sigma }_2}$	0.04
	${\pi }_{{\sigma }_1\to {\sigma }_3}$	0
	${\pi }_{{\sigma }_2\to {\sigma }_1}$	0.04
	${\pi }_{{\sigma }_2\to {\sigma }_2}$	0.92
	${\pi }_{{\sigma }_2\to {\sigma }_3}$	0.04
	${\pi }_{{\sigma }_3\to {\sigma }_1}$	0
	${\pi }_{{\sigma }_3\to {\sigma }_2}$	0.04
	${\pi }_{{\sigma }_3\to {\sigma }_3}$	0.96
	${\pi }_{*}{}_{\to {\sigma }_1}$	0.50
	${\pi }_{*}{}_{\to {\sigma }_2}$	0.50
	${\pi }_{*}{}_{\to {\sigma }_3}$	0
donor	${\omega }_0^{\text{D}}$	0.25
	${\omega }_1^{\text{D}}$	0.98
	${\omega }_{*}^{\text{D}}$	0.80
acceptor	${\omega }_0^{\text{A}}$	0.15
	${\omega }_1^{\text{A}}$	0.96
	${\omega }_{*}^{\text{A}}$	0.90