GraphXForm: graph transformer for computer-aided molecular design
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
- Dominik G. Grimm (ORCID: https://orcid.org/0000-0003-2085-4591)
- Jonathan Pirnay
- Jakob Burger (ORCID: https://orcid.org/0000-0002-2583-2335)
- Jan G. Rittig (ORCID: https://orcid.org/0000-0003-4645-5716)
- Alexander Mitsos (ORCID: https://orcid.org/0000-0003-0335-6566)
- Martin Grohe (ORCID: https://orcid.org/0000-0002-0292-9142)
- Alexander Wolf
Institutions
- Forschungszentrum Jülich (DE)
- Weihenstephan-Triesdorf University of Applied Sciences (DE)
- Jülich Aachen Research Alliance (DE)
- Stadtwerke Straubing (Germany) (DE)
- RWTH Aachen University (DE)
Publication Details
- Journal
- Digital Discovery
- Published
- 2025-01-01
- DOI
- https://doi.org/10.1039/d4dd00339j
- Citations
- 4
- Primary Topic
- Distributed and Parallel Computing Systems
- Type
- article
- Field-Weighted Citation Impact
- 5.95
Funders
- Deutsche Forschungsgemeinschaft
- RWTH Aachen University