no code implementations • 15 Oct 2023 • Adam Winnifrith, Carlos Outeiral, Brian Hie
Engineering new molecules with desirable functions and properties has the potential to extend our ability to engineer proteins beyond what nature has so far evolved.
no code implementations • 26 May 2020 • Carlos Outeiral, Martin Strahm, Jiye Shi, Garrett M. Morris, Simon C. Benjamin, Charlotte M. Deane
Quantum computers can in principle solve certain problems exponentially more quickly than their classical counterparts.
1 code implementation • 30 May 2017 • Gabriel Lima Guimaraes, Benjamin Sanchez-Lengeling, Carlos Outeiral, Pedro Luis Cunha Farias, Alán Aspuru-Guzik
In unsupervised data generation tasks, besides the generation of a sample based on previous observations, one would often like to give hints to the model in order to bias the generation towards desirable metrics.
Ranked #1 on Molecular Graph Generation on ZINC (QED Top-3 metric)