Ilm-NMR-P31: an open-access 31P nuclear magnetic resonance database and data-driven prediction of 31P NMR shifts

Table 2 Mean Absolute Error (MAE), Root Mean Squared Error (RMSE) and Coefficient of Determination (R²) for different models during ³¹P NMR shift prediction

Prediction Method	MAE/ppm	RMSE/ppm	R²
HOSE	11.9	27.1	0.84
BoS_LMR	35.1	57.3	0.48
BoS_LRR	35.8	54.0	0.49
BoS3_LMR	29.9	55.6	0.57
BoS3_LRR	32.1	55.6	0.50
BoS-Red_LMR	42.3	59.7	0.50
BoS-Red_LRR	42.2	59.7	0.50
BoS3-Red_LMR	38.1	55.6	0.49
BoS3-Red_LRR	38.1	55.6	0.49
BoS-C1C1C1_LLR	16.8	26.2	0.63
BoS3-C1C1C1_LLR	10.7	17.6	0.85
FP_LMR	41.1	59.8	0.35
FP_LRR	39.3	59.3	0.35
FP_KNN	28.6	56.5	0.48
FP_RF	20.9	40.9	0.71
FP_XGB	27.0	42.9	0.66
GNN	11.4	25.7	0.88

ISSN: 1758-2946