One class classification as a practical approach for accelerating π–π co-crystal discovery



Vriza, Aikaterini ORCID: 0000-0002-5663-8703, Canaj, Angelos B, Vismara, Rebecca ORCID: 0000-0001-9474-7671, Kershaw Cook, Laurence J, Manning, Troy D ORCID: 0000-0002-7624-4306, Gaultois, Michael W ORCID: 0000-0003-2172-2507, Wood, Peter A, Kurlin, Vitaliy ORCID: 0000-0001-5328-5351, Berry, Neil ORCID: 0000-0003-1928-0738, Dyer, Matthew S ORCID: 0000-0002-4923-3003
et al (show 1 more authors) (2020) One class classification as a practical approach for accelerating π–π co-crystal discovery. Chemical Science.

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Abstract

<p>Machine learning using one class classification on a database of existing co-crystals enables the identification of co-formers which are likely to form stable co-crystals, resulting in the synthesis of two co-crystals of polyaromatic hydrocarbons.</p>

Item Type: Article
Depositing User: Symplectic Admin
Date Deposited: 12 Jan 2021 09:14
Last Modified: 16 Oct 2021 19:12
DOI: 10.1039/d0sc04263c
URI: https://livrepository.liverpool.ac.uk/id/eprint/3113258