Chemist-aligned retrosynthesis by ensembling diverse inductive bias models
Krzysztof Maziarz, Guoqing Liu, Felix Pultar, John Gardner, Tobias Gensch, Jean Helie, Hubert Misztela, Austin Tripp, Junren Li, Aleksei Kornev, Piotr Gaiński, Holger Hoefling, Mike Fortunato, Rishi Gupta, Andrew Baxter, Darren L. Poole, Jennifer M. Elward, Adrian Krzyzanowski, Peter Pogány, Stephen D. Pickett, Ian D. Wall, Christopher M. Bishop, Philip G. Humphreys, James A. Lumley, Mario P. Wiesenfeldt, Marwin H. S. Segler
August 2025