Publications

Topics:
  1. Y. Davidson, A. Philipp, S. Chakraborty, A. M. Bronstein, R. Gershoni-Poranne, How local is "local"? Deep learning reveals locality of the induced magnetic field of polycyclic aromatic hydrocarbons, chemrxiv 10.26434/chemrxiv-2025-pqmcc, 2025 details

    How local is "local"? Deep learning reveals locality of the induced magnetic field of polycyclic aromatic hydrocarbons

    Y. Davidson, A. Philipp, S. Chakraborty, A. M. Bronstein, R. Gershoni-Poranne
    chemrxiv 10.26434/chemrxiv-2025-pqmcc, 2025

    We investigate the locality of magnetic response in polycyclic aromatic molecules using a novel deep-learning approach. Our method employs graph neural networks (GNNs) with a graph-of-rings representation to predict Nucleus-Independent Chemical Shifts in the space around the molecule. We train a series of models, each time reducing the size of the largest molecules used in training. The accuracy of prediction remains high (MAE < 0.5 ppm), even when training the model only on molecules with up to 4 rings, thus providing strong evidence for the locality of magnetic response. To overcome the known problem of generalization of GNNs, we implement a k-hop expansion strategy and succeed in achieving accurate predictions for molecules with up to 15 rings (almost 4 times the size of the largest training example). Our findings have implications for understanding the magnetic response in complex molecules and demonstrate a promising approach to overcoming GNN scalability limitations. Furthermore, the trained models enable rapid characterization, without the need for more expensive DFT calculations.