GraphXForm: graph transformer for computer-aided molecular design

Digital Discovery, vol. 4, pp. 1052–1065

Abstract

GraphXForm is a graph transformer that iteratively builds molecules by adding atoms and bonds. A pretrained model is quickly fine-tuned for downstream tasks while respecting structural constraints, making it powerful for drug and solvent design.

Authors 6

1. Jonathan Pirnay

   Weihenstephan-Triesdorf University of Applied Sciences · Technical University of Munich

   Affiliation as printed

   Technical University of Munich, TUM Campus Straubing for Biotechnology and Sustainability, Bioinformatics, Petersgasse 18, 94315 Straubing, Germany

   University of Applied Sciences Weihenstephan-Triesdorf, Bioinformatics, Petersgasse 18, 94315 Straubing, Germany

2. Jan G. Rittig Aachen Process Systems Engineering (AVT.SVT)

   RWTH Aachen University

   Affiliation as printed

   Process Systems Engineering (AVT.SVT), RWTH Aachen University, Forckenbeckstraße 51, 52074 Aachen, Germany

3. Alexander Wolf

   Technical University of Munich

   Affiliation as printed

   Technical University of Munich, TUM Campus Straubing for Biotechnology and Sustainability, Laboratory of Chemical Process Engineering, Uferstraße 53, 94315 Straubing, Germany

4. Martin Grohe Aachen Chair of Computer Science 7 (Logic and Theory of Discrete Systems)

   RWTH Aachen University

   Affiliation as printed

   Chair of Computer Science 7, RWTH Aachen University, Ahornstraße 55, 52074 Aachen, Germany

5. Alexander Mitsos Aachen Process Systems Engineering (AVT.SVT)

   Forschungszentrum Jülich · Jülich Aachen Research Alliance · RWTH Aachen University

   Affiliation as printed

   Forschungszentrum Jülich GmbH, Institute of Climate and Energy Systems ICE-1: Energy Systems Engineering, Jülich 52425, Germany

   JARA Center for Simulation and Data Science (CSD), Aachen, Germany

   Process Systems Engineering (AVT.SVT), RWTH Aachen University, Forckenbeckstraße 51, 52074 Aachen, Germany

6. Dominik G. Grimm corresponding

   Weihenstephan-Triesdorf University of Applied Sciences · Technical University of Munich

   Affiliation as printed

   Technical University of Munich, TUM Campus Straubing for Biotechnology and Sustainability, Bioinformatics, Petersgasse 18, 94315 Straubing, Germany

   University of Applied Sciences Weihenstephan-Triesdorf, Bioinformatics, Petersgasse 18, 94315 Straubing, Germany