High-Throughput Screening Approach for the Optoelectronic Properties of Conjugated Polymers. - Liam Wilbraham; Enrico Berardo; Lukas Turcani; Kim E. Jelfs; Martijn A. Zwijnenburg (J. Chem. Inf. Model., 2018)

Modeling UV-Vis spectra of low dimensional materials using electrostatic embedding: The case of CdSe. - Davide Luise; Liam Wilbraham; Frédéric Labat; Ilaria Ciofini (J. Comput. Chem., 2021)

Leap: molecular synthesisability scoring with intermediates. - Antonia Calvi; Théophile Gaudin; Dominik Miketa; Dominique Sydow; Liam Wilbraham (CoRR, 2024)

Electron density-based GPT for optimization and suggestion of host-guest binders. - Juan Manuel Parrilla Gutierrez; Jaroslaw M. Granda; Jean-François Ayme; Michal D. Bajczyk; Liam Wilbraham; Leroy Cronin (Nat. Comput. Sci., 2024)

Active Learning on Synthons for Molecular Design. - Tom George Grigg; Mason Burlage; Oliver Brook Scott; Adam Taouil; Dominique Sydow; Liam Wilbraham (CoRR, 2025)