Deep Learning for NMR Chemical Shift Prediction and Structural Verification

Kate Kemsley Ph.D.

Scientific Director, Mestrelab Research SL &

Professor of AI in Chemistry School of Chemistry University of East Anglia

May 29th 3pm EST

This will be a hybrid event. The speaker will be on line but we would like to get the community to get together in person. We encourage members to meet us at: Amgen 360 Binney Street, Cambridge, MA 02141 at 2:45pm followed by a mixer at Area Four at 4:30pm.

Abstract

Advances in AI are transforming how large analytical datasets are processed and interpreted.

This talk will focus on recent developments in predictive modelling at the molecular sub-

structure level using graph-based approaches. Message-passing neural networks are used to

build predictive models for chemical shifts in proton, carbon, and fluorine NMR. These provide

a route to improved assignment and verification of NMR spectra, as well as a foundational step

towards full structural elucidation.

To Volunteer as a speaker please contact us at info@NEWNMR.org