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Browsing School of Engineering and Digital Sciences by Author "a2704e01-e44d-44aa-8f79-71a2a0363ab8"

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Browsing School of Engineering and Digital Sciences by Author "a2704e01-e44d-44aa-8f79-71a2a0363ab8"

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  • CHEML.IO: AN ONLINE DATABASE OF ML-GENERATED MOLECULES 
    Zhumagambetov, Rustam; Kazbek, Daniyar; Shakipov, Mansur; Maksut, Daulet; Peshkov, Vsevolod A.; Fazli, Siamac (Royal Society of Chemistry, 2020-12-22)
    Several recent ML algorithms for de novo molecule generation have been utilized to create an open-access database of virtual molecules. The algorithms were trained on samples from ZINC, a free database of commercially ...