Skip to main content

Table 3 Performance (correlation coefficients and rmse) of our models in comparison to ShiftX2 using the test set created by our pipeline

From: NightShift: NMR shift inference by general hybrid model training - a framework for NMR chemical shift prediction

Prediction

N correlation

CA correlation

CB correlation

C correlation

H correlation

Method

(rmse)

(rmse)

(rmse)

(rmse)

(rmse)

Spinster

0.817 (2.977)

0.956 (1.425)

0.992 (1.582)

0.731 (1.524)

0.593 (0.505)

ShiftX2

0.554 (5.606)

0.953 (1.475)

0.984 (2.238)

0.711 (1.65)

0.534 (0.583)

Training / test size

39,147 / 26,099

39,947 / 26,632

36,211 / 24,142

29,065 / 19,377

41,076 / 27,385

Prediction

HA correlation

HB correlation

HD correlation

HEHZ correlation

HG correlation

method

(rmse)

(rmse)

(rmse)

(rmse)

(rmse)

Spinster

0.997 (2.889)

0.82 (0.559)

0.994 (0.324)

0.981 (0.375)

0.86 (0.365)

ShiftX2

0.517 (5.998)

0.721 (1.033)

0.012 (0.706)

0.816 (0.505)

-0.147 (0.967)

Training / test size

42,639 / 28,427

37,263 / 24,843

22,508 / 15,006

12,919 / 8,613

25,932 /17,289

  1. The size is measured in the number of available atomic shifts.