15 citations · 20 across the 2 of their papers we have counts for
2 papers
q-bio.BM2024★ 5 cited
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.LG2020★ 15 cited
RetroGNN: Approximating Retrosynthesis by Graph Neural Networks for De Novo Drug Design
Cheng-Hao Liu, Maksym Korablyov, Stanisław Jastrzębski +3
De novo molecule generation often results in chemically unfeasible molecules. A natural idea to mitigate this problem is to bias the search process towards more easily synthesizabl…