2021
FS-Mol: A Few-Shot Learning Dataset of Molecules
Megan Stanley, John F Bronskill, Krzysztof Maziarz, Hubert Misztela, Jessica Lanini, Marwin Segler +2
NeurIPS 2021poster
Small datasets are ubiquitous in drug discovery as data generation is expensive and can be restricted for ethical reasons (e.g. in vivo experiments). A widely applied technique in early drug discovery to identify novel active molecules against a protein target is modelling quantitative structure-act…