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A Deep Neural Network for the Rapid Prediction of X-ray Absorption Spectra

Lookup NU author(s): Conor Rankine, Dr Marwah Madkhali, Professor Thomas Penfold



This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License (CC BY-NC-ND).


X-ray spectroscopy delivers strong impact across the physical and biological sciences by providing end-users with highly-detailed information about the electronic and geometric structure of matter. To decode this information in challenging cases, e.g. in operandocatalysts, batteries, and temporally-evolving systems, advanced theoretical calculations are necessary. The complexity and resource requirements often render these out of reach for end-users, and therefore data are often not interpreted exhaustively, leaving a wealth of valuable information unexploited. In this paper, we introduce supervised machine learning of X-ray absorption spectra, by developing a deep neural network (DNN) that is able to estimate Fe K-edge X-ray absorption near-edge structure spectra in less than a second with no input beyond geometric information about the local environment of the absorption site. We predict peak positions with sub-eV accuracy and peak intensities with errors over an order of magnitude smaller than the spectral variations that the model is engineered to capture. The performance of the DNN is promising, as illustrated by its application to the structural refinement of iron(II)tris(bipyridine) and nitrosylmyoglobin, but also highlights areas for which future developments should focus.

Publication metadata

Author(s): Rankine CD, Madkhali MMM, Penfold TJ

Publication type: Article

Publication status: Published

Journal: ChemRxiv

Year: 2020

Pages: 1-21

Print publication date: 28/04/2020

Online publication date: 28/04/2020

Acceptance date: 28/04/2020

Date deposited: 28/04/2020

Publisher: ChemRxiv


DOI: 10.26434/chemrxiv.12200324.v1


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