A light-weight Graph Neural Network for the prediction of 31P Nuclear Magnetic Resonance signals

Graph Neural Networks (GNNs) are powerful tools for predicting chemical shifts in Nuclear Magnetic Resonance (NMR) spectroscopy. In this paper, we improve the state-of-the-art mean absolute error (MAE) on the Ilm-NMR-P31 dataset for the prediction of ³¹P shifts from 11.4 ppm to 8.88 ppm by proposing a lightweight GNN which is based on the Metalayer-Framework. Furthermore, we analyze the performance of our model depending on the size of the training dataset and compare our model with d