no code implementations • 29 May 2024 • Paulo Neves, Joerg K. Wegner, Philippe Schwaller
This framework entails an additional step in machine learning training, where gradients can be included or excluded from backpropagation.
1 code implementation • Journal of Chemical Information and Modeling 2022 • Philipp Seidl, Philipp Renz, Natalia Dyubankova, Paulo Neves, Jonas Verhoeven, Jörg K. Wegner, Marwin Segler, Sepp Hochreiter, and Günter Klambauer
Finding synthesis routes for molecules of interest is essential in the discovery of new drugs and materials.
Ranked #26 on Single-step retrosynthesis on USPTO-50k
1 code implementation • 7 Apr 2021 • Philipp Seidl, Philipp Renz, Natalia Dyubankova, Paulo Neves, Jonas Verhoeven, Marwin Segler, Jörg K. Wegner, Sepp Hochreiter, Günter Klambauer
Finding synthesis routes for molecules of interest is an essential step in the discovery of new drugs and materials.