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 #11 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.
no code implementations • 1 Dec 2015 • Adam Arany, Jaak Simm, Pooya Zakeri, Tom Haber, Jörg K. Wegner, Vladimir Chupakhin, Hugo Ceulemans, Yves Moreau
Method: to analyze the interaction types we propose factorization method Macau which allows us to combine different measurement types into a single tensor together with proteins and compounds.
no code implementations • 15 Sep 2015 • Jaak Simm, Adam Arany, Pooya Zakeri, Tom Haber, Jörg K. Wegner, Vladimir Chupakhin, Hugo Ceulemans, Yves Moreau
We propose Macau, a powerful and flexible Bayesian factorization method for heterogeneous data.