2 papers
q-bio.BM2024
Generative Active Learning for the Search of Small-molecule Protein Binders
Maksym Korablyov, Cheng-Hao Liu, Moksh Jain +31
Despite substantial progress in machine learning for scientific discovery in recent years, truly de novo design of small molecules which exhibit a property of interest remains a si…
cs.LG2024
Towards DNA-Encoded Library Generation with GFlowNets
MichaÅ Koziarski, Mohammed Abukalam, Vedant Shah +7
DNA-encoded libraries (DELs) are a powerful approach for rapidly screening large numbers of diverse compounds. One of the key challenges in using DELs is library design, which invo…