no code implementations • 4 May 2023 • Hagen Muenkler, Hubert Misztela, Michal Pikusa, Marwin Segler, Nadine Schneider, Krzysztof Maziarz
Many contemporary generative models of molecules are variational auto-encoders of molecular graphs.
3 code implementations • ICLR 2022 • Krzysztof Maziarz, Henry Jackson-Flux, Pashmina Cameron, Finton Sirockin, Nadine Schneider, Nikolaus Stiefl, Marwin Segler, Marc Brockschmidt
Recent advancements in deep learning-based modeling of molecules promise to accelerate in silico drug discovery.
no code implementations • Journal of Chemical Information and Modeling 2016 • Nadine Schneider, Nikolaus Stiefl, Gregory A. Landrum
Assigning reaction roles, like reactant, reagent, or product, to the molecules of a chemical reaction might be a trivial problem for hand-curated reaction schemes but it is more difficult to automate, an essential step when handling large amounts of reaction data.