GeqShift: Highly accurate chemical shift prediction using a geometrically aware graph neural network.

This repository contains code accompanying the paper Carbohydrate NMR chemical shift predictions using E(3) equivariant graph neural networks.

Citation

If you find our code and/or our paper interesting or helpful, please consider citing:

@article{baankestad2023carbohydrate,
  title={Carbohydrate NMR chemical shift predictions using E (3) equivariant graph neural networks},
  author={B{\aa}nkestad, Maria and Dorst, Keven M and Widmalm, G{\"o}ran and R{\"o}nnols, Jerk},
  journal={arXiv preprint arXiv:2311.12657},
  year={2023}
}