no code implementations • 5 May 2022 • Savvas Varsamopoulos, Evan Philip, Herman W. T. van Vlijmen, Sairam Menon, Ann Vos, Natalia Dyubankova, Bert Torfs, Anthony Rowe, Vincent E. Elfving
The algorithm, called quantum extremal learning (QEL), consists of a parametric quantum circuit that is variationally trained to model data input-output relationships and where a trainable quantum feature map, that encodes the input data, is analytically differentiated in order to find the coordinate that extremizes the model.
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.