Search Results for author: Kehang Han

Found 4 papers, 2 papers with code

Reliable Graph Neural Networks for Drug Discovery Under Distributional Shift

no code implementations25 Nov 2021 Kehang Han, Balaji Lakshminarayanan, Jeremiah Liu

The concern of overconfident mis-predictions under distributional shift demands extensive reliability research on Graph Neural Networks used in critical tasks in drug discovery.

Drug Discovery

Improving Hit-finding: Multilabel Neural Architecture with DEL

no code implementations NeurIPS Workshop AI4Scien 2021 Kehang Han, Steven Kearnes, Jin Xu, Wen Torng, JW Feng

DNA-Encoded Libraries (DEL thereafter) data, often with millions of data points, enables large deep learning models to make real contributions in the drug discovery process (e. g., hit-finding).

Drug Discovery

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