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

著者: Aikaterini Vriza, Angelos B. Canaj, Rebecca Vismara, Laurence J. Kershaw Cook, Troy D. Manning, Michael W. Gaultois, P.A. Wood, Vitaliy Kurlin, Neil G. Berry, Matthew S. Dyer, Matthew J. Rosseinsky - Chemical Science 2020 被引用: 27

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.