Author Archives: Jonathan P. Mailoa

Multi-constraint molecular generation using sparsely labelled training data for localized high-concentration electrolyte diluent screening

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Digital Discovery, 2023, 2,1390-1403
DOI: 10.1039/D3DD00064H, Paper
Open Access Open Access
Creative Commons Licence  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Jonathan P. Mailoa, Xin Li, Jiezhong Qiu, Shengyu Zhang
We use a mixture of incomplete-labelled molecule property databases to conditionally generate new molecules with multiple property co-constraints.
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