LogD7.4 prediction enhanced by transferring knowledge from chromatographic retention time, microscopic pKa and logP

Table 4 Comparison with ablated models on T-data

Task	Model	RMSE	MAE	R²
logD7.4	RTlogD	0.923	0.694	0.550
	w/o RT*	0.996	0.731	0.476
	w/o microscopic pKa	0.997	0.734	0.475
	w/o RT and microscopic pKa	1.046	0.758	0.422
	w/o logP	0.952	0.717	0.521

ISSN: 1758-2946