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Peer-reviewedLicence not statedNature

Chemist-aligned retrosynthesis by ensembling diverse inductive bias models

  • Krzysztof Maziarz1
  • Guoqing Liu2
  • Felix Pultar3
  • John Gardner3
  • Tobias Gensch3
  • Jean Helie3
  • Hubert Misztela4
  • Austin Tripp5
  • Junren Li3
  • Aleksei Kornev4
  • Piotr Gaiński6,3
  • Hölger Hoefling4
14 more authors
  • Michael Fortunato4
  • Rishi Raj Gupta4
  • Andrew Baxter7
  • Darren L. Poole7
  • Jennifer M. Elward7
  • Adrian Krzyzanowski7
  • Péter Pogány7
  • Stephen D. Pickett7
  • Ian D. Wall7
  • Chris Bishop3
  • P. G. Humphreys7
  • James A. Lumley7
  • Mario P. Wiesenfeldt8
  • Marwin Segler9
9 affiliations
  1. 1Microsoft Research AI for Science, Cambridge, UK. [email protected]
  2. 2Microsoft Research AI for Science, Cambridge, UK. [email protected]
  3. 3Microsoft Research AI for Science, Cambridge, UK
  4. 4Novartis Biomedical Research, Basel, Switzerland
  5. 5University of Cambridge, Cambridge, UK
  6. 6Jagiellonian University, Krakow, Poland
  7. 7GSK, Stevenage, UK
  8. 8Bergische Universität Wuppertal, Wuppertal, Germany
  9. 9Microsoft Research AI for Science, Cambridge, UK. [email protected]
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Cite

BibTeXRIS
BibTeX
@article{maziarz2026chemistaligned,
  title = {{Chemist-aligned retrosynthesis by ensembling diverse inductive bias models}},
  author = {Krzysztof Maziarz and Guoqing Liu and Felix Pultar and John Gardner and Tobias Gensch and Jean Helie and Hubert Misztela and Austin Tripp and Junren Li and Aleksei Kornev and Piotr Gaiński and Hölger Hoefling and Michael Fortunato and Rishi Raj Gupta and Andrew Baxter and Darren L. Poole and Jennifer M. Elward and Adrian Krzyzanowski and Péter Pogány and Stephen D. Pickett and Ian D. Wall and Chris Bishop and P. G. Humphreys and James A. Lumley and Mario P. Wiesenfeldt and Marwin Segler},
  journal = {Nature},
  year = {2026},
  month = sep,
  doi = {10.1038/s41586-026-11160-9},
  url = {http://arxiv.org/abs/2412.05269},
}
RIS
TY  - JOUR
TI  - Chemist-aligned retrosynthesis by ensembling diverse inductive bias models
AU  - Krzysztof Maziarz
AU  - Guoqing Liu
AU  - Felix Pultar
AU  - John Gardner
AU  - Tobias Gensch
AU  - Jean Helie
AU  - Hubert Misztela
AU  - Austin Tripp
AU  - Junren Li
AU  - Aleksei Kornev
AU  - Piotr Gaiński
AU  - Hölger Hoefling
AU  - Michael Fortunato
AU  - Rishi Raj Gupta
AU  - Andrew Baxter
AU  - Darren L. Poole
AU  - Jennifer M. Elward
AU  - Adrian Krzyzanowski
AU  - Péter Pogány
AU  - Stephen D. Pickett
AU  - Ian D. Wall
AU  - Chris Bishop
AU  - P. G. Humphreys
AU  - James A. Lumley
AU  - Mario P. Wiesenfeldt
AU  - Marwin Segler
PY  - 2026
DA  - 2026/09/21
JO  - Nature
DO  - 10.1038/s41586-026-11160-9
UR  - http://arxiv.org/abs/2412.05269
SN  - 0028-0836
SN  - 1476-4687
ER  -