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Royal Society of Chemistry, Faraday Discussions, 2022

DOI: 10.1039/d2fd00155a

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Machine-learning based prediction of small molecule – surface interaction potentials

Journal article published in 2022 by Ian Rouse ORCID, Vladimir Lobaskin ORCID
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

Predicting the adsorption affinity of a small molecule to a target surface is of importance to a range of fields, from catalysis to drug delivery and human safety, but a...