15 citations · 20 across the 2 of their papers we have counts for
3 papers
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…
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…
Capsule networks for low-data transfer learning
Andrew Gritsevskiy, Maksym Korablyov
We propose a capsule network-based architecture for generalizing learning to new data with few examples. Using both generative and non-generative capsule networks with intermediate…