Mikayla Darrows (@mdarrows.bsky.social)

LEGOLAS: a Machine Learning method for rapid and accurate predictions of protein NMR chemical shifts. This work introduces LEGOLAS, a fully open source TorchANI-based neural network model designed to predict NMR chemical shifts for protein backbone atoms. LEGOLAS has been designed to be fast, and with... https://chemrxiv.org/engage/chemrxiv/article-details/6776ea28fa469535b991c521