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Reposted by Mikayla Darrows

Adrian Roitberg @adrianroitberg.bsky.social · 03/01/2025

Ever wanted to predict protein NMR chemical shifts accurately and very very fast ? Great new paper from MIkailya Darrows @mdarrows.bsky.social. chemrxiv.org/engage/chemr... Comments are welcome !

chemrxiv.org

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...

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