Conformal Molecular Denovo Design

Sunstella 2023 Summer Research Camp Submission4 Authors

14 Jun 2023 (modified: 22 Jun 2023)Sunstella 2023 Summer Research Camp SubmissionEveryoneRevisions
Keywords: conformal prediction, molecular optimization, denovo design
Abstract: Deep learning methods have shown great promising to molecular de novo design. However, one of key limitations is low sample efficiency. Our project aims to integrate recent progress of conformal prediction in risk control\cite{bates2021} with molecular de novo design for improved sample efficiency compared with other deep learning methods.
Submission Number: 4