When we can trust computers (and when we can't). - Peter V. Coveney; Roger R. Highfield (CoRR, 2020)

From digital hype to analogue reality: Universal simulation beyond the quantum and exascale eras. - Peter V. Coveney; Roger R. Highfield (J. Comput. Sci., 2020)

Pandemic Drugs at Pandemic Speed: Accelerating COVID-19 Drug Discovery with Hybrid Machine Learning- and Physics-based Simulations on High Performance Computers. - Agastya P. Bhati; Shunzhou Wan; Dario Alfè; Austin R. Clyde; Mathis Bode; Li Tan; Mikhail Titov; André Merzky; Matteo Turilli; Shantenu Jha; Roger R. Highfield; Walter Rocchia; et al. (CoRR, 2021)

Artificial Intelligence Must Be Made More Scientific. - Peter V. Coveney; Roger R. Highfield (J. Chem. Inf. Model., 2024)

Digital twins and Big AI: the future of truly individualised healthcare. - Peter V. Coveney; Roger R. Highfield; Eric Stahlberg; Mariano Vázquez (npj Digit. Medicine, 2025)